id
stringlengths 64
64
| smiles
stringlengths 1
171
| xyz
stringlengths 36
1.1k
| mol2000
stringlengths 160
4.08k
| mol3000
stringlengths 222
3.06k
| charge
int64 -8
6
| dft_energy
float64 -21,127.45
0
| xtb1_energy
float64 -147.55
0.24
⌀ |
|---|---|---|---|---|---|---|---|
7b438c89059b24bf03eaa6faa2e29d89bba53381a34e718a567eed47f2f4a87e | [H]OC1NC2C([H])C(C(O)O)C([H])C([H])C2C2C([H])C([H])C([H])C([H])C12.[Li] | [XYZ]
27
Li1 H8 C14 N1 O3
O 2.575 -0.998 -0.763
C 2.271 0.040 -0.118
O 1.333 0.051 0.723
C 3.039 1.309 -0.367
C 2.637 2.501 0.256
C 3.307 3.677 0.009
C 4.407 3.717 -0.869
C 4.815 2.508 -1.480
C 4.125 1.316 -1.221
N 5.863 2.446 -2.365
C 6.491 3.534 -2.673
O 7.468 3.463 -3.594
C 6.200 4.826 -2.111
C 6.938 5.966 -2.470
C 6.619 7.193 -1.932
C 5.558 7.301 -1.026
C 4.830 6.190 -0.660
C 5.132 4.924 -1.192
Li 1.118 -1.598 0.079
H 1.786 2.483 0.929
H 2.973 4.585 0.500
H 4.450 0.404 -1.711
H 7.531 2.552 -3.935
H 7.755 5.865 -3.174
H 7.182 8.076 -2.211
H 5.308 8.269 -0.607
H 4.016 6.304 0.047[\XYZ] | [V2000]
ChemNLP 3D
27 28 0 0 0 0 0 0 0 0999 V2000
2.5754 -0.9979 -0.7630 O 0 0 0 0 0 1 0 0 0 0 0 0
2.2715 0.0403 -0.1182 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3331 0.0507 0.7228 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0388 1.3086 -0.3666 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6367 2.5012 0.2562 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3068 3.6771 0.0091 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4066 3.7167 -0.8687 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8152 2.5081 -1.4798 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1247 1.3156 -1.2206 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8628 2.4457 -2.3652 N 0 0 0 0 0 2 0 0 0 0 0 0
6.4908 3.5336 -2.6725 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4677 3.4627 -3.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2001 4.8263 -2.1112 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9375 5.9665 -2.4697 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6192 7.1931 -1.9318 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5584 7.3012 -1.0262 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8298 6.1900 -0.6600 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1320 4.9236 -1.1916 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1178 -1.5978 0.0788 Li 0 0 0 0 0 15 0 0 0 0 0 0
1.7856 2.4826 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 4.5846 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 0.4040 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5314 2.5523 -3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7549 5.8654 -3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 8.0761 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 8.2693 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0159 6.3041 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 9 1 0
5 6 1 0
5 20 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 10 1 0
9 22 1 0
10 11 1 0
11 12 1 0
11 13 1 0
12 23 1 0
13 14 1 0
13 18 1 0
14 15 1 0
14 24 1 0
15 16 1 0
15 25 1 0
16 17 1 0
16 26 1 0
17 18 1 0
17 27 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.575378 -0.997893 -0.763043 0 VAL=1
M V30 2 C 2.271498 0.040276 -0.118156 0 VAL=3
M V30 3 O 1.333110 0.050699 0.722806 0 VAL=1
M V30 4 C 3.038768 1.308593 -0.366552 0 VAL=3
M V30 5 C 2.636699 2.501218 0.256177 0 VAL=3
M V30 6 C 3.306779 3.677133 0.009050 0 VAL=3
M V30 7 C 4.406594 3.716723 -0.868709 0 VAL=3
M V30 8 C 4.815184 2.508096 -1.479778 0 VAL=3
M V30 9 C 4.124708 1.315561 -1.220582 0 VAL=3
M V30 10 N 5.862754 2.445660 -2.365193 0 VAL=2
M V30 11 C 6.490822 3.533646 -2.672547 0 VAL=3
M V30 12 O 7.467694 3.462714 -3.593689 0
M V30 13 C 6.200065 4.826314 -2.111246 0 VAL=3
M V30 14 C 6.937542 5.966465 -2.469662 0 VAL=3
M V30 15 C 6.619214 7.193053 -1.931775 0 VAL=3
M V30 16 C 5.558359 7.301154 -1.026158 0 VAL=3
M V30 17 C 4.829793 6.189997 -0.659987 0 VAL=3
M V30 18 C 5.132026 4.923638 -1.191628 0 VAL=3
M V30 19 Li 1.117763 -1.597757 0.078842 0 VAL=-1
M V30 20 H 1.785614 2.482645 0.929470 0
M V30 21 H 2.973274 4.584585 0.499909 0
M V30 22 H 4.449630 0.404014 -1.711286 0
M V30 23 H 7.531363 2.552329 -3.934882 0
M V30 24 H 7.754930 5.865365 -3.174099 0
M V30 25 H 7.182252 8.076128 -2.210816 0
M V30 26 H 5.307742 8.269287 -0.607197 0
M V30 27 H 4.015945 6.304058 0.047128 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 9
M V30 6 1 5 6
M V30 7 1 5 20
M V30 8 1 6 7
M V30 9 1 6 21
M V30 10 1 7 8
M V30 11 1 7 18
M V30 12 1 8 9
M V30 13 1 8 10
M V30 14 1 9 22
M V30 15 1 10 11
M V30 16 1 11 12
M V30 17 1 11 13
M V30 18 1 12 23
M V30 19 1 13 14
M V30 20 1 13 18
M V30 21 1 14 15
M V30 22 1 14 24
M V30 23 1 15 16
M V30 24 1 15 25
M V30 25 1 16 17
M V30 26 1 16 26
M V30 27 1 17 18
M V30 28 1 17 27
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -826.455258 | -49.088134 |
b0b6d0155e799ac34dfa9a9dc90547cd9749d132f49dff57f1b18fc745ec6ee6 | [H]OC1NC2C([H])C(C(O)O[Li])C([H])C([H])C2C2C([H])C([H])C([H])C([H])C12 | [XYZ]
27
Li1 H8 C14 N1 O3
O 2.769 -1.141 -1.149
C 2.439 -0.204 -0.445
O 1.523 -0.249 0.467
C 3.126 1.142 -0.608
C 2.657 2.292 0.045
C 3.278 3.507 -0.132
C 4.401 3.632 -0.969
C 4.879 2.470 -1.618
C 4.231 1.240 -1.432
N 5.964 2.491 -2.463
C 6.572 3.613 -2.671
O 7.609 3.628 -3.527
C 6.205 4.866 -2.065
C 6.922 6.046 -2.325
C 6.535 7.231 -1.742
C 5.421 7.260 -0.895
C 4.710 6.109 -0.630
C 5.088 4.881 -1.203
Li 0.395 -0.451 1.590
H 1.784 2.228 0.695
H 2.889 4.376 0.387
H 4.607 0.363 -1.948
H 7.755 2.735 -3.887
H 7.779 6.007 -2.987
H 7.086 8.144 -1.939
H 5.119 8.197 -0.439
H 3.848 6.160 0.025[\XYZ] | [V2000]
ChemNLP 3D
27 29 0 0 0 0 0 0 0 0999 V2000
2.7690 -1.1406 -1.1489 O 0 0 0 0 0 1 0 0 0 0 0 0
2.4391 -0.2036 -0.4449 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5234 -0.2489 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 1.1419 -0.6077 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6573 2.2920 0.0453 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2779 3.5069 -0.1318 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4013 3.6324 -0.9693 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8790 2.4701 -1.6184 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2307 1.2401 -1.4319 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9636 2.4913 -2.4632 N 0 0 0 0 0 2 0 0 0 0 0 0
6.5723 3.6130 -2.6707 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6086 3.6282 -3.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 4.8659 -2.0655 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9216 6.0459 -2.3255 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5348 7.2312 -1.7418 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4214 7.2599 -0.8946 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7101 6.1092 -0.6304 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0881 4.8814 -1.2028 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3953 -0.4512 1.5903 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.7837 2.2279 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8894 4.3763 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 0.3628 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 2.7350 -3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7790 6.0068 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0857 8.1438 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 8.1968 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 6.1598 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
3 19 1 0
4 5 1 0
4 9 1 0
5 6 1 0
5 20 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 10 1 0
9 22 1 0
10 11 1 0
11 12 1 0
11 13 1 0
12 23 1 0
13 14 1 0
13 18 1 0
14 15 1 0
14 24 1 0
15 16 1 0
15 25 1 0
16 17 1 0
16 26 1 0
17 18 1 0
17 27 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 29 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.769010 -1.140628 -1.148875 0 VAL=1
M V30 2 C 2.439146 -0.203566 -0.444881 0 VAL=3
M V30 3 O 1.523385 -0.248896 0.467210 0
M V30 4 C 3.125836 1.141867 -0.607682 0 VAL=3
M V30 5 C 2.657255 2.292032 0.045345 0 VAL=3
M V30 6 C 3.277884 3.506948 -0.131817 0 VAL=3
M V30 7 C 4.401277 3.632377 -0.969349 0 VAL=3
M V30 8 C 4.878958 2.470073 -1.618424 0 VAL=3
M V30 9 C 4.230661 1.240082 -1.431924 0 VAL=3
M V30 10 N 5.963611 2.491303 -2.463196 0 VAL=2
M V30 11 C 6.572261 3.613020 -2.670661 0 VAL=3
M V30 12 O 7.608609 3.628214 -3.527408 0
M V30 13 C 6.205469 4.865923 -2.065491 0 VAL=3
M V30 14 C 6.921603 6.045931 -2.325453 0 VAL=3
M V30 15 C 6.534848 7.231231 -1.741770 0 VAL=3
M V30 16 C 5.421405 7.259905 -0.894606 0 VAL=3
M V30 17 C 4.710118 6.109234 -0.630382 0 VAL=3
M V30 18 C 5.088133 4.881407 -1.202752 0 VAL=3
M V30 19 Li 0.395283 -0.451167 1.590288 0 VAL=1
M V30 20 H 1.783703 2.227861 0.695021 0
M V30 21 H 2.889447 4.376341 0.386887 0
M V30 22 H 4.607430 0.362811 -1.948123 0
M V30 23 H 7.755312 2.734981 -3.886916 0
M V30 24 H 7.778978 6.006777 -2.987470 0
M V30 25 H 7.085698 8.143831 -1.939325 0
M V30 26 H 5.118973 8.196787 -0.438712 0
M V30 27 H 3.848128 6.159840 0.024731 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 3 19
M V30 5 1 4 5
M V30 6 1 4 9
M V30 7 1 5 6
M V30 8 1 5 20
M V30 9 1 6 7
M V30 10 1 6 21
M V30 11 1 7 8
M V30 12 1 7 18
M V30 13 1 8 9
M V30 14 1 8 10
M V30 15 1 9 22
M V30 16 1 10 11
M V30 17 1 11 12
M V30 18 1 11 13
M V30 19 1 12 23
M V30 20 1 13 14
M V30 21 1 13 18
M V30 22 1 14 15
M V30 23 1 14 24
M V30 24 1 15 16
M V30 25 1 15 25
M V30 26 1 16 17
M V30 27 1 16 26
M V30 28 1 17 18
M V30 29 1 17 27
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -826.428733 | -49.052399 |
082eed2d5777739639506ffc4d4b63a11211fc733d865be346599b9d0c930876 | [H]C([H])P(O[K])O[K]1OP2O[K]O21.[H]OC([H])([H])C(C([H])C([H])([H])C([H])[H])C([H])([H])[H] | [XYZ]
31
K3 P2 H13 C7 O6
C 0.593 -0.014 -0.348
C 2.055 -0.278 -0.076
C 2.966 0.671 0.142
C 2.722 2.155 0.020
C 2.716 2.595 -1.456
P 4.302 2.174 -2.432
O 4.494 0.677 -2.231
O 4.012 2.595 -3.859
C 5.784 3.011 -1.696
P 6.261 4.868 -1.991
O 5.102 5.449 -2.837
O 6.287 5.439 -0.572
O 7.574 4.755 -2.758
C 2.468 -1.745 -0.157
O 1.539 -2.611 0.443
K 6.099 3.740 -4.525
K 2.421 -0.200 -2.842
K 3.834 5.199 -0.726
H 0.271 0.934 0.086
H -0.019 -0.812 0.080
H 0.404 0.019 -1.437
H 3.998 0.380 0.343
H 3.519 2.712 0.543
H 1.758 2.419 0.481
H 2.488 3.673 -1.510
H 1.894 2.071 -1.984
H 6.638 2.423 -2.053
H 5.720 2.856 -0.598
H 3.478 -1.885 0.264
H 2.506 -2.031 -1.237
H 1.744 -2.760 1.377[\XYZ] | [V2000]
ChemNLP 3D
31 31 0 0 0 0 0 0 0 0999 V2000
0.5932 -0.0140 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 -0.2781 -0.0761 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9662 0.6711 0.1415 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7222 2.1551 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 2.5953 -1.4561 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3024 2.1736 -2.4321 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 0.6773 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 2.5946 -3.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7842 3.0110 -1.6963 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2609 4.8681 -1.9905 P 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 5.4487 -2.8374 O 0 0 0 0 0 3 0 0 0 0 0 0
6.2874 5.4387 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5737 4.7546 -2.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -1.7450 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -2.6114 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 3.7397 -4.5247 K 0 0 0 0 0 3 0 0 0 0 0 0
2.4212 -0.2000 -2.8416 K 0 0 0 0 0 1 0 0 0 0 0 0
3.8343 5.1986 -0.7260 K 0 0 0 0 0 2 0 0 0 0 0 0
0.2705 0.9339 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 -0.8122 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 0.0194 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 0.3796 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 2.7122 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 2.4187 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 3.6728 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 2.0710 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 2.4234 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7201 2.8560 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -1.8854 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5059 -2.0308 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -2.7604 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 19 1 0
1 20 1 0
1 21 1 0
2 3 1 0
2 14 1 0
3 4 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 25 1 0
5 26 1 0
6 7 1 0
6 8 1 0
6 9 1 0
7 17 1 0
8 16 1 0
9 27 1 0
9 28 1 0
10 11 1 0
10 12 1 0
10 13 1 0
11 16 1 0
11 18 1 0
12 18 1 0
13 16 1 0
14 15 1 0
14 29 1 0
14 30 1 0
15 31 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 31 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.593174 -0.014022 -0.347879 0
M V30 2 C 2.054988 -0.278058 -0.076093 0 VAL=3
M V30 3 C 2.966153 0.671073 0.141540 0 VAL=3
M V30 4 C 2.722207 2.155066 0.019617 0
M V30 5 C 2.715920 2.595327 -1.456076 0 VAL=3
M V30 6 P 4.302413 2.173599 -2.432054 0
M V30 7 O 4.494064 0.677268 -2.231224 0
M V30 8 O 4.011643 2.594609 -3.859483 0
M V30 9 C 5.784211 3.010968 -1.696257 0 VAL=3
M V30 10 P 6.260930 4.868077 -1.990541 0
M V30 11 O 5.102268 5.448723 -2.837403 0 VAL=3
M V30 12 O 6.287394 5.438697 -0.572086 0
M V30 13 O 7.573718 4.754580 -2.757890 0
M V30 14 C 2.467974 -1.745019 -0.157251 0
M V30 15 O 1.538698 -2.611392 0.442972 0
M V30 16 K 6.099417 3.739715 -4.524693 0 VAL=3
M V30 17 K 2.421236 -0.200020 -2.841595 0 VAL=1
M V30 18 K 3.834269 5.198621 -0.725984 0 VAL=2
M V30 19 H 0.270547 0.933850 0.085769 0
M V30 20 H -0.018596 -0.812234 0.080435 0
M V30 21 H 0.404031 0.019397 -1.437066 0
M V30 22 H 3.998042 0.379628 0.343446 0
M V30 23 H 3.518533 2.712230 0.543191 0
M V30 24 H 1.758364 2.418739 0.480788 0
M V30 25 H 2.488198 3.672813 -1.509646 0
M V30 26 H 1.894079 2.070995 -1.984434 0
M V30 27 H 6.638047 2.423371 -2.052636 0
M V30 28 H 5.720056 2.855988 -0.597716 0
M V30 29 H 3.478461 -1.885393 0.263778 0
M V30 30 H 2.505935 -2.030760 -1.237444 0
M V30 31 H 1.743543 -2.760419 1.377158 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 19
M V30 3 1 1 20
M V30 4 1 1 21
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 3 4
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 25
M V30 13 1 5 26
M V30 14 1 6 7
M V30 15 1 6 8
M V30 16 1 6 9
M V30 17 1 7 17
M V30 18 1 8 16
M V30 19 1 9 27
M V30 20 1 9 28
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 10 13
M V30 24 1 11 16
M V30 25 1 11 18
M V30 26 1 12 18
M V30 27 1 13 16
M V30 28 1 14 15
M V30 29 1 14 29
M V30 30 1 14 30
M V30 31 1 15 31
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -3,208.862884 | -54.01791 |
7a6f8678b1aea0f73874443325694cb97ab2198c7ebc66d1dab1c295e719f3d4 | OP1O[K]O1[K].[H]C([H])P(O)O[K].[H]OC([H])([H])C(C([H])C([H])([H])C([H])[H])C([H])([H])[H] | [XYZ]
31
K3 P2 H13 C7 O6
C 0.888 1.083 0.074
C 2.129 0.234 0.248
C 3.317 0.721 0.605
C 3.701 2.179 0.611
C 4.166 2.446 -0.844
P 4.826 4.179 -1.190
O 3.664 5.127 -0.967
O 6.065 4.275 -0.321
C 5.344 4.251 -2.961
P 5.353 2.688 -4.067
O 3.866 2.431 -4.370
O 6.244 3.103 -5.216
O 5.960 1.528 -3.207
C 2.010 -1.220 -0.156
O 0.710 -1.741 -0.030
K 3.825 0.501 -2.974
K 7.491 2.831 -2.011
K 1.672 3.863 -1.125
H 0.890 1.943 0.756
H -0.004 0.482 0.267
H 0.821 1.478 -0.962
H 4.163 0.042 0.714
H 4.519 2.372 1.315
H 2.836 2.839 0.881
H 3.286 2.240 -1.520
H 4.946 1.720 -1.086
H 6.410 4.616 -2.955
H 4.760 5.006 -3.485
H 2.735 -1.839 0.388
H 2.281 -1.277 -1.248
H 0.593 -2.225 0.801[\XYZ] | [V2000]
ChemNLP 3D
31 29 0 0 0 0 0 0 0 0999 V2000
0.8876 1.0828 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 0.2342 0.2479 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3170 0.7205 0.6053 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7006 2.1792 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 2.4455 -0.8442 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8260 4.1792 -1.1901 P 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 5.1265 -0.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0646 4.2749 -0.3206 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3436 4.2513 -2.9612 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3530 2.6884 -4.0673 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 2.4310 -4.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2439 3.1026 -5.2159 O 0 0 0 0 0 1 0 0 0 0 0 0
5.9605 1.5278 -3.2072 O 0 0 0 0 0 3 0 0 0 0 0 0
2.0100 -1.2205 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -1.7411 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 0.5008 -2.9744 K 0 0 0 0 0 2 0 0 0 0 0 0
7.4913 2.8311 -2.0111 K 0 0 0 0 0 1 0 0 0 0 0 0
1.6721 3.8635 -1.1250 K 0 0 0 0 0 1 0 0 0 0 0 0
0.8897 1.9432 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 0.4820 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 1.4776 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 0.0419 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 2.3718 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8361 2.8385 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 2.2400 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 1.7201 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4101 4.6155 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7604 5.0061 -3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7352 -1.8387 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 -1.2765 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 -2.2250 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 19 1 0
1 20 1 0
1 21 1 0
2 3 1 0
2 14 1 0
3 4 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 25 1 0
5 26 1 0
6 7 1 0
6 8 1 0
6 9 1 0
7 18 1 0
9 27 1 0
9 28 1 0
10 11 1 0
10 12 1 0
10 13 1 0
11 16 1 0
13 16 1 0
13 17 1 0
14 15 1 0
14 29 1 0
14 30 1 0
15 31 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 29 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.887634 1.082794 0.073740 0
M V30 2 C 2.128982 0.234228 0.247880 0 VAL=3
M V30 3 C 3.317036 0.720526 0.605325 0 VAL=3
M V30 4 C 3.700581 2.179162 0.610649 0
M V30 5 C 4.166291 2.445544 -0.844207 0 VAL=3
M V30 6 P 4.825992 4.179181 -1.190098 0
M V30 7 O 3.664055 5.126500 -0.966889 0
M V30 8 O 6.064587 4.274934 -0.320562 0 VAL=1
M V30 9 C 5.343582 4.251312 -2.961151 0 VAL=3
M V30 10 P 5.352952 2.688364 -4.067278 0
M V30 11 O 3.866394 2.431009 -4.370382 0
M V30 12 O 6.243866 3.102574 -5.215887 0 VAL=1
M V30 13 O 5.960494 1.527815 -3.207181 0 VAL=3
M V30 14 C 2.009983 -1.220477 -0.156411 0
M V30 15 O 0.710075 -1.741081 -0.029508 0
M V30 16 K 3.824761 0.500839 -2.974373 0 VAL=2
M V30 17 K 7.491268 2.831093 -2.011055 0 VAL=1
M V30 18 K 1.672147 3.863494 -1.124993 0 VAL=1
M V30 19 H 0.889740 1.943165 0.756406 0
M V30 20 H -0.004183 0.482041 0.267370 0
M V30 21 H 0.821282 1.477626 -0.961913 0
M V30 22 H 4.162593 0.041925 0.713873 0
M V30 23 H 4.518531 2.371845 1.314705 0
M V30 24 H 2.836095 2.838530 0.880512 0
M V30 25 H 3.286458 2.240034 -1.520421 0
M V30 26 H 4.946476 1.720148 -1.086290 0
M V30 27 H 6.410063 4.615508 -2.954527 0
M V30 28 H 4.760412 5.006057 -3.485277 0
M V30 29 H 2.735161 -1.838700 0.387706 0
M V30 30 H 2.280995 -1.276510 -1.248182 0
M V30 31 H 0.592623 -2.225028 0.800539 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 19
M V30 3 1 1 20
M V30 4 1 1 21
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 3 4
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 25
M V30 13 1 5 26
M V30 14 1 6 7
M V30 15 1 6 8
M V30 16 1 6 9
M V30 17 1 7 18
M V30 18 1 9 27
M V30 19 1 9 28
M V30 20 1 10 11
M V30 21 1 10 12
M V30 22 1 10 13
M V30 23 1 11 16
M V30 24 1 13 16
M V30 25 1 13 17
M V30 26 1 14 15
M V30 27 1 14 29
M V30 28 1 14 30
M V30 29 1 15 31
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -3,208.860022 | -54.067971 |
53535e72d1ddc6dd0db7ff2c648194da82246edf61224c99287adc2d3d965982 | [H]C1C([H])C(N([H])C(O)NS2(O)O[K]S3C(C([H])([H])C([H])([H])[H])C(C([H])([H])[H])C([H])C32)C([H])C([H])C1Cl | [XYZ]
37
K1 H14 C14 S2 N2 Cl1 O3
C 0.777 0.616 0.306
C 1.815 0.219 -0.741
C 3.021 -0.253 0.006
S 3.802 0.855 1.059
C 4.605 -0.439 1.853
S 4.884 -0.171 3.580
O 3.540 -0.070 4.103
O 5.752 -1.178 4.115
N 5.524 1.315 3.650
C 6.816 1.625 3.908
O 7.237 2.761 3.850
N 7.618 0.563 4.249
C 8.963 0.590 4.576
C 9.569 -0.614 4.927
C 10.910 -0.652 5.260
C 11.660 0.514 5.246
Cl 13.352 0.470 5.667
C 11.062 1.714 4.896
C 9.719 1.756 4.562
C 4.302 -1.672 1.306
C 3.396 -1.566 0.222
C 2.842 -2.746 -0.518
K 1.793 0.931 3.101
H -0.187 0.825 -0.156
H 1.143 1.510 0.837
H 0.677 -0.200 1.045
H 2.050 1.099 -1.346
H 1.415 -0.576 -1.373
H 7.145 -0.347 4.299
H 8.975 -1.521 4.935
H 11.376 -1.593 5.532
H 11.647 2.627 4.884
H 9.257 2.698 4.290
H 4.680 -2.610 1.692
H 3.505 -3.603 -0.400
H 2.735 -2.517 -1.579
H 1.857 -3.006 -0.120[\XYZ] | [V2000]
ChemNLP 3D
37 39 0 0 0 0 0 0 0 0999 V2000
0.7771 0.6161 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8149 0.2187 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0211 -0.2530 0.0055 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8016 0.8546 1.0594 S 0 0 0 0 0 3 0 0 0 0 0 0
4.6047 -0.4391 1.8527 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8837 -0.1715 3.5797 S 0 0 0 0 0 4 0 0 0 0 0 0
3.5395 -0.0701 4.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 -1.1780 4.1148 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5241 1.3148 3.6502 N 0 0 0 0 0 2 0 0 0 0 0 0
6.8160 1.6248 3.9080 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2374 2.7606 3.8497 O 0 0 0 0 0 1 0 0 0 0 0 0
7.6179 0.5628 4.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9630 0.5898 4.5760 C 0 0 0 0 0 3 0 0 0 0 0 0
9.5695 -0.6143 4.9266 C 0 0 0 0 0 3 0 0 0 0 0 0
10.9098 -0.6524 5.2597 C 0 0 0 0 0 3 0 0 0 0 0 0
11.6601 0.5143 5.2456 C 0 0 0 0 0 3 0 0 0 0 0 0
13.3523 0.4699 5.6666 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.0617 1.7140 4.8964 C 0 0 0 0 0 3 0 0 0 0 0 0
9.7188 1.7565 4.5616 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3019 -1.6720 1.3058 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3961 -1.5662 0.2223 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8419 -2.7464 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 0.9310 3.1014 K 0 0 0 0 0 2 0 0 0 0 0 0
-0.1873 0.8249 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 1.5104 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 -0.2003 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 1.0987 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 -0.5764 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.3466 4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9755 -1.5210 4.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3757 -1.5927 5.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6466 2.6267 4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2573 2.6981 4.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -2.6097 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 -3.6031 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -2.5169 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -3.0062 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 24 1 0
1 25 1 0
1 26 1 0
2 3 1 0
2 27 1 0
2 28 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 23 1 0
5 6 1 0
5 20 1 0
6 7 1 0
6 8 1 0
6 9 1 0
7 23 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 29 1 0
13 14 1 0
13 19 1 0
14 15 1 0
14 30 1 0
15 16 1 0
15 31 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 32 1 0
19 33 1 0
20 21 1 0
20 34 1 0
21 22 1 0
22 35 1 0
22 36 1 0
22 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.777106 0.616058 0.305572 0
M V30 2 C 1.814904 0.218677 -0.741094 0
M V30 3 C 3.021094 -0.253000 0.005512 0 VAL=3
M V30 4 S 3.801555 0.854638 1.059362 0 VAL=3
M V30 5 C 4.604666 -0.439109 1.852705 0 VAL=3
M V30 6 S 4.883688 -0.171481 3.579744 0 VAL=4
M V30 7 O 3.539541 -0.070142 4.103280 0
M V30 8 O 5.751981 -1.177951 4.114842 0 VAL=1
M V30 9 N 5.524147 1.314769 3.650204 0 VAL=2
M V30 10 C 6.816016 1.624820 3.907974 0 VAL=3
M V30 11 O 7.237361 2.760556 3.849653 0 VAL=1
M V30 12 N 7.617865 0.562752 4.249234 0
M V30 13 C 8.963001 0.589754 4.576036 0 VAL=3
M V30 14 C 9.569468 -0.614261 4.926564 0 VAL=3
M V30 15 C 10.909790 -0.652391 5.259661 0 VAL=3
M V30 16 C 11.660127 0.514278 5.245566 0 VAL=3
M V30 17 Cl 13.352302 0.469864 5.666648 0
M V30 18 C 11.061676 1.714008 4.896431 0 VAL=3
M V30 19 C 9.718769 1.756495 4.561618 0 VAL=3
M V30 20 C 4.301899 -1.671956 1.305814 0 VAL=3
M V30 21 C 3.396141 -1.566200 0.222317 0 VAL=3
M V30 22 C 2.841923 -2.746365 -0.518186 0
M V30 23 K 1.793178 0.930995 3.101406 0 VAL=2
M V30 24 H -0.187294 0.824926 -0.156412 0
M V30 25 H 1.143055 1.510404 0.837016 0
M V30 26 H 0.677251 -0.200342 1.044549 0
M V30 27 H 2.049615 1.098699 -1.345768 0
M V30 28 H 1.415090 -0.576448 -1.372546 0
M V30 29 H 7.144744 -0.346635 4.299283 0
M V30 30 H 8.975462 -1.521003 4.934621 0
M V30 31 H 11.375695 -1.592688 5.531543 0
M V30 32 H 11.646645 2.626659 4.884073 0
M V30 33 H 9.257344 2.698148 4.290158 0
M V30 34 H 4.679627 -2.609723 1.692377 0
M V30 35 H 3.504640 -3.603106 -0.400147 0
M V30 36 H 2.734596 -2.516874 -1.578657 0
M V30 37 H 1.857031 -3.006225 -0.120056 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 24
M V30 3 1 1 25
M V30 4 1 1 26
M V30 5 1 2 3
M V30 6 1 2 27
M V30 7 1 2 28
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 23
M V30 12 1 5 6
M V30 13 1 5 20
M V30 14 1 6 7
M V30 15 1 6 8
M V30 16 1 6 9
M V30 17 1 7 23
M V30 18 1 9 10
M V30 19 1 10 11
M V30 20 1 10 12
M V30 21 1 12 13
M V30 22 1 12 29
M V30 23 1 13 14
M V30 24 1 13 19
M V30 25 1 14 15
M V30 26 1 14 30
M V30 27 1 15 16
M V30 28 1 15 31
M V30 29 1 16 17
M V30 30 1 16 18
M V30 31 1 18 19
M V30 32 1 18 32
M V30 33 1 19 33
M V30 34 1 20 21
M V30 35 1 20 34
M V30 36 1 21 22
M V30 37 1 22 35
M V30 38 1 22 36
M V30 39 1 22 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,733.754005 | -66.619093 |
e96b07ae0bd6907fd09df77c8373f440227ea9bdbdd79948f68d2c04a50cdf05 | [H]C1OC([H])C(C([H])C2C(O)N3C(C45O[K]4O5)C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC23[H])C1[H] | [XYZ]
36
K1 H14 C15 N1 O5
C 3.660 -0.727 0.511
C 2.715 0.206 -0.267
C 1.401 0.380 0.522
C 3.384 1.579 -0.437
C 2.380 -0.366 -1.629
C 2.023 -1.596 -2.029
C 1.746 -2.874 -1.217
O 0.555 -3.235 -1.175
O 2.689 -3.371 -0.574
N 1.699 -1.530 -3.424
C 2.659 -1.941 -4.409
O 3.034 -3.031 -4.730
C 2.875 -0.549 -4.840
C 3.747 0.072 -5.649
C 3.866 1.501 -5.800
C 4.628 2.182 -6.806
C 4.452 3.508 -6.579
O 3.647 3.700 -5.508
C 3.294 2.497 -5.041
C 1.853 -0.106 -3.810
O 2.313 0.569 -2.659
K 1.025 -2.964 1.146
H 4.168 -0.178 1.306
H 4.415 -1.153 -0.152
H 3.094 -1.553 0.971
H 1.609 0.759 1.527
H 0.878 -0.590 0.604
H 0.739 1.084 0.016
H 3.654 1.990 0.536
H 2.708 2.278 -0.930
H 4.286 1.487 -1.041
H 4.422 -0.531 -6.251
H 5.212 1.725 -7.587
H 4.817 4.392 -7.079
H 2.666 2.474 -4.165
H 0.934 0.364 -4.184[\XYZ] | [V2000]
ChemNLP 3D
36 40 0 0 0 0 0 0 0 0999 V2000
3.6601 -0.7274 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 0.2065 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 0.3798 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 1.5791 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -0.3656 -1.6289 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0227 -1.5956 -2.0292 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7459 -2.8735 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 -3.2348 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -3.3712 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 -1.5305 -3.4242 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 -1.9412 -4.4094 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0344 -3.0306 -4.7303 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8751 -0.5489 -4.8399 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7471 0.0721 -5.6486 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8659 1.5006 -5.8001 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6284 2.1825 -6.8057 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4518 3.5078 -6.5793 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6474 3.7001 -5.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 2.4965 -5.0408 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8532 -0.1060 -3.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 0.5694 -2.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -2.9637 1.1455 K 0 0 0 0 0 3 0 0 0 0 0 0
4.1682 -0.1783 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -1.1525 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -1.5534 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 0.7587 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 -0.5902 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 1.0838 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 1.9901 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 2.2776 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 1.4868 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 -0.5306 -6.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 1.7251 -7.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 4.3916 -7.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 2.4745 -4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 0.3640 -4.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 26 1 0
3 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
4 31 1 0
5 6 1 0
5 21 1 0
6 7 1 0
6 10 1 0
7 8 1 0
7 9 1 0
7 22 1 0
8 22 1 0
9 22 1 0
10 11 1 0
10 20 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 20 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 19 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
19 35 1 0
20 21 1 0
20 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.660108 -0.727381 0.510764 0
M V30 2 C 2.715341 0.206470 -0.266690 0
M V30 3 C 1.400812 0.379787 0.522255 0
M V30 4 C 3.383887 1.579054 -0.437025 0
M V30 5 C 2.380042 -0.365631 -1.628860 0 VAL=3
M V30 6 C 2.022728 -1.595602 -2.029197 0 VAL=3
M V30 7 C 1.745867 -2.873541 -1.217403 0
M V30 8 O 0.554981 -3.234752 -1.175202 0
M V30 9 O 2.689232 -3.371208 -0.573500 0
M V30 10 N 1.698948 -1.530452 -3.424163 0
M V30 11 C 2.659365 -1.941192 -4.409409 0 VAL=3
M V30 12 O 3.034394 -3.030627 -4.730254 0 VAL=1
M V30 13 C 2.875142 -0.548949 -4.839924 0 VAL=3
M V30 14 C 3.747079 0.072108 -5.648592 0 VAL=3
M V30 15 C 3.865939 1.500569 -5.800142 0 VAL=3
M V30 16 C 4.628351 2.182479 -6.805691 0 VAL=3
M V30 17 C 4.451755 3.507799 -6.579273 0 VAL=3
M V30 18 O 3.647434 3.700077 -5.508103 0
M V30 19 C 3.293800 2.496525 -5.040813 0 VAL=3
M V30 20 C 1.853224 -0.106031 -3.810242 0
M V30 21 O 2.312884 0.569447 -2.659306 0
M V30 22 K 1.025032 -2.963711 1.145527 0 VAL=3
M V30 23 H 4.168236 -0.178280 1.305726 0
M V30 24 H 4.415251 -1.152529 -0.152398 0
M V30 25 H 3.094362 -1.553357 0.971173 0
M V30 26 H 1.608848 0.758700 1.526605 0
M V30 27 H 0.877651 -0.590234 0.603891 0
M V30 28 H 0.739288 1.083803 0.015705 0
M V30 29 H 3.653828 1.990142 0.536183 0
M V30 30 H 2.707747 2.277598 -0.929954 0
M V30 31 H 4.285985 1.486801 -1.041302 0
M V30 32 H 4.422058 -0.530577 -6.251270 0
M V30 33 H 5.211948 1.725148 -7.586744 0
M V30 34 H 4.816506 4.391601 -7.078556 0
M V30 35 H 2.665958 2.474452 -4.165081 0
M V30 36 H 0.933789 0.363998 -4.183834 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 2 5
M V30 8 1 3 26
M V30 9 1 3 27
M V30 10 1 3 28
M V30 11 1 4 29
M V30 12 1 4 30
M V30 13 1 4 31
M V30 14 1 5 6
M V30 15 1 5 21
M V30 16 1 6 7
M V30 17 1 6 10
M V30 18 1 7 8
M V30 19 1 7 9
M V30 20 1 7 22
M V30 21 1 8 22
M V30 22 1 9 22
M V30 23 1 10 11
M V30 24 1 10 20
M V30 25 1 11 12
M V30 26 1 11 13
M V30 27 1 13 14
M V30 28 1 13 20
M V30 29 1 14 15
M V30 30 1 14 32
M V30 31 1 15 16
M V30 32 1 15 19
M V30 33 1 16 17
M V30 34 1 16 33
M V30 35 1 17 18
M V30 36 1 17 34
M V30 37 1 18 19
M V30 38 1 19 35
M V30 39 1 20 21
M V30 40 1 20 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,610.907781 | -63.054439 |
b14a05b200bb564537d00c001a2262f600048089a4c0933858f0b5ac819164ee | [H]C1OC([H])C(C([H])C2C(O)N3C(C45O[K]4O5)C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC23[H])C1[H] | [XYZ]
36
K1 H14 C15 N1 O5
C 4.222 0.518 -0.358
C 2.703 0.277 -0.295
C 2.383 -0.671 0.867
C 1.975 1.609 -0.049
C 2.261 -0.295 -1.623
C 1.851 -1.507 -2.019
C 1.597 -2.819 -1.252
O 0.403 -3.137 -1.093
O 2.588 -3.403 -0.771
N 1.551 -1.440 -3.421
C 2.529 -1.913 -4.358
O 2.888 -3.023 -4.622
C 2.825 -0.543 -4.808
C 3.762 0.004 -5.597
C 3.984 1.417 -5.772
C 4.797 2.025 -6.785
C 4.717 3.363 -6.580
O 3.928 3.631 -5.514
C 3.484 2.463 -5.031
C 1.794 -0.029 -3.819
O 2.252 0.636 -2.663
K 1.151 -3.260 1.157
H 4.581 0.932 0.584
H 4.453 1.220 -1.158
H 4.746 -0.418 -0.555
H 2.651 -0.193 1.814
H 2.949 -1.609 0.776
H 1.305 -0.906 0.879
H 2.295 2.041 0.899
H 0.895 1.452 -0.016
H 2.199 2.320 -0.844
H 4.413 -0.658 -6.164
H 5.345 1.512 -7.557
H 5.149 4.210 -7.090
H 2.860 2.500 -4.152
H 0.915 0.483 -4.230[\XYZ] | [V2000]
ChemNLP 3D
36 40 0 0 0 0 0 0 0 0999 V2000
4.2217 0.5177 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 0.2774 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.6714 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 1.6093 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -0.2953 -1.6226 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8514 -1.5067 -2.0186 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5969 -2.8187 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 -3.1368 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 -3.4031 -0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5507 -1.4396 -3.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 -1.9133 -4.3579 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8881 -3.0230 -4.6222 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8251 -0.5426 -4.8078 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7623 0.0036 -5.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9840 1.4171 -5.7719 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7968 2.0252 -6.7850 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7165 3.3633 -6.5802 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9279 3.6311 -5.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 2.4635 -5.0305 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7942 -0.0293 -3.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 0.6363 -2.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -3.2595 1.1566 K 0 0 0 0 0 3 0 0 0 0 0 0
4.5815 0.9322 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 1.2204 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -0.4185 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 -0.1928 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 -1.6089 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 -0.9059 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 2.0408 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 1.4518 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 2.3203 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4133 -0.6578 -6.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 1.5121 -7.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1487 4.2096 -7.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 2.4995 -4.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 0.4833 -4.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 26 1 0
3 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
4 31 1 0
5 6 1 0
5 21 1 0
6 7 1 0
6 10 1 0
7 8 1 0
7 9 1 0
7 22 1 0
8 22 1 0
9 22 1 0
10 11 1 0
10 20 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 20 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 19 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
19 35 1 0
20 21 1 0
20 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.221684 0.517739 -0.358049 0
M V30 2 C 2.703386 0.277448 -0.295287 0
M V30 3 C 2.383473 -0.671440 0.866944 0
M V30 4 C 1.974575 1.609301 -0.049195 0
M V30 5 C 2.261086 -0.295283 -1.622592 0 VAL=3
M V30 6 C 1.851443 -1.506700 -2.018589 0 VAL=3
M V30 7 C 1.596896 -2.818674 -1.252020 0
M V30 8 O 0.403399 -3.136786 -1.092977 0
M V30 9 O 2.587870 -3.403063 -0.771177 0
M V30 10 N 1.550735 -1.439613 -3.420968 0
M V30 11 C 2.529448 -1.913267 -4.357909 0 VAL=3
M V30 12 O 2.888116 -3.023043 -4.622245 0 VAL=1
M V30 13 C 2.825123 -0.542608 -4.807839 0 VAL=3
M V30 14 C 3.762268 0.003563 -5.596954 0 VAL=3
M V30 15 C 3.984026 1.417066 -5.771869 0 VAL=3
M V30 16 C 4.796780 2.025245 -6.784983 0 VAL=3
M V30 17 C 4.716540 3.363345 -6.580165 0 VAL=3
M V30 18 O 3.927919 3.631092 -5.513744 0
M V30 19 C 3.484016 2.463493 -5.030525 0 VAL=3
M V30 20 C 1.794235 -0.029333 -3.818833 0
M V30 21 O 2.252383 0.636278 -2.662853 0
M V30 22 K 1.150945 -3.259523 1.156587 0 VAL=3
M V30 23 H 4.581492 0.932176 0.584098 0
M V30 24 H 4.453246 1.220423 -1.158256 0
M V30 25 H 4.746057 -0.418452 -0.555200 0
M V30 26 H 2.651389 -0.192824 1.813896 0
M V30 27 H 2.949189 -1.608868 0.776256 0
M V30 28 H 1.305083 -0.905860 0.878814 0
M V30 29 H 2.294760 2.040815 0.899425 0
M V30 30 H 0.894851 1.451813 -0.015825 0
M V30 31 H 2.198547 2.320334 -0.843562 0
M V30 32 H 4.413312 -0.657779 -6.164058 0
M V30 33 H 5.344644 1.512065 -7.557403 0
M V30 34 H 5.148670 4.209587 -7.090195 0
M V30 35 H 2.860077 2.499505 -4.152423 0
M V30 36 H 0.914504 0.483266 -4.230034 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 2 5
M V30 8 1 3 26
M V30 9 1 3 27
M V30 10 1 3 28
M V30 11 1 4 29
M V30 12 1 4 30
M V30 13 1 4 31
M V30 14 1 5 6
M V30 15 1 5 21
M V30 16 1 6 7
M V30 17 1 6 10
M V30 18 1 7 8
M V30 19 1 7 9
M V30 20 1 7 22
M V30 21 1 8 22
M V30 22 1 9 22
M V30 23 1 10 11
M V30 24 1 10 20
M V30 25 1 11 12
M V30 26 1 11 13
M V30 27 1 13 14
M V30 28 1 13 20
M V30 29 1 14 15
M V30 30 1 14 32
M V30 31 1 15 16
M V30 32 1 15 19
M V30 33 1 16 17
M V30 34 1 16 33
M V30 35 1 17 18
M V30 36 1 17 34
M V30 37 1 18 19
M V30 38 1 19 35
M V30 39 1 20 21
M V30 40 1 20 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,610.91541 | -63.054203 |
66a265d5d40d0002f381f02117c5e84522c649fc49249697ea45403700f7944e | [H]C1OC([H])C(C([H])C2C(O)N3C(C45O[K]4O5)C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC23[H])C1[H] | [XYZ]
36
K1 H14 C15 N1 O5
C 4.202 -0.304 0.115
C 2.819 0.255 -0.257
C 1.790 -0.128 0.824
C 2.890 1.786 -0.340
C 2.395 -0.311 -1.596
C 2.007 -1.541 -1.976
C 1.771 -2.829 -1.196
O 2.572 -3.098 -0.271
O 0.737 -3.468 -1.468
N 1.647 -1.481 -3.366
C 2.588 -1.923 -4.355
O 2.955 -3.021 -4.656
C 2.822 -0.541 -4.811
C 3.698 0.042 -5.643
C 3.869 1.464 -5.814
C 4.602 2.105 -6.867
C 4.497 3.438 -6.642
O 3.766 3.672 -5.528
C 3.387 2.488 -5.031
C 1.826 -0.065 -3.770
O 2.322 0.609 -2.632
K 0.484 -3.243 0.875
H 4.512 0.073 1.091
H 4.940 -0.002 -0.628
H 4.175 -1.395 0.150
H 2.016 0.401 1.752
H 1.825 -1.210 1.026
H 0.778 0.147 0.501
H 3.204 2.198 0.620
H 1.915 2.201 -0.596
H 3.608 2.096 -1.100
H 4.337 -0.593 -6.251
H 5.122 1.618 -7.675
H 4.870 4.302 -7.169
H 2.818 2.501 -4.116
H 0.912 0.425 -4.130[\XYZ] | [V2000]
ChemNLP 3D
36 40 0 0 0 0 0 0 0 0999 V2000
4.2022 -0.3041 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 0.2545 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -0.1280 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 1.7861 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 -0.3109 -1.5963 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0065 -1.5408 -1.9759 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7711 -2.8294 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 -3.0982 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -3.4684 -1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -1.4808 -3.3664 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 -1.9227 -4.3550 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9548 -3.0207 -4.6556 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8218 -0.5409 -4.8113 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6980 0.0424 -5.6427 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8688 1.4635 -5.8139 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6020 2.1047 -6.8669 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4970 3.4380 -6.6424 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7663 3.6721 -5.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 2.4882 -5.0312 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8263 -0.0653 -3.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 0.6089 -2.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 -3.2428 0.8748 K 0 0 0 0 0 3 0 0 0 0 0 0
4.5117 0.0732 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 -0.0025 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 -1.3948 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 0.4008 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -1.2098 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 0.1473 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2036 2.1975 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 2.2007 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 2.0965 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -0.5931 -6.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 1.6179 -7.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 4.3021 -7.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 2.5011 -4.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 0.4250 -4.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 26 1 0
3 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
4 31 1 0
5 6 1 0
5 21 1 0
6 7 1 0
6 10 1 0
7 8 1 0
7 9 1 0
7 22 1 0
8 22 1 0
9 22 1 0
10 11 1 0
10 20 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 20 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 19 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
19 35 1 0
20 21 1 0
20 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.202165 -0.304149 0.115255 0
M V30 2 C 2.819184 0.254507 -0.257363 0
M V30 3 C 1.790025 -0.128012 0.824328 0
M V30 4 C 2.890476 1.786123 -0.340239 0
M V30 5 C 2.395042 -0.310915 -1.596306 0 VAL=3
M V30 6 C 2.006550 -1.540849 -1.975866 0 VAL=3
M V30 7 C 1.771117 -2.829394 -1.195759 0
M V30 8 O 2.572448 -3.098221 -0.271087 0
M V30 9 O 0.736519 -3.468431 -1.467537 0
M V30 10 N 1.646564 -1.480809 -3.366400 0
M V30 11 C 2.588172 -1.922669 -4.355029 0 VAL=3
M V30 12 O 2.954804 -3.020656 -4.655645 0 VAL=1
M V30 13 C 2.821787 -0.540928 -4.811253 0 VAL=3
M V30 14 C 3.697996 0.042371 -5.642734 0 VAL=3
M V30 15 C 3.868820 1.463522 -5.813874 0 VAL=3
M V30 16 C 4.601950 2.104725 -6.866913 0 VAL=3
M V30 17 C 4.496980 3.437990 -6.642396 0 VAL=3
M V30 18 O 3.766297 3.672101 -5.528064 0
M V30 19 C 3.386621 2.488156 -5.031187 0 VAL=3
M V30 20 C 1.826250 -0.065285 -3.770106 0
M V30 21 O 2.322187 0.608850 -2.631882 0
M V30 22 K 0.484389 -3.242790 0.874815 0 VAL=3
M V30 23 H 4.511750 0.073156 1.090595 0
M V30 24 H 4.940441 -0.002461 -0.627597 0
M V30 25 H 4.175225 -1.394844 0.150048 0
M V30 26 H 2.016068 0.400800 1.752331 0
M V30 27 H 1.824800 -1.209772 1.026493 0
M V30 28 H 0.777568 0.147311 0.501227 0
M V30 29 H 3.203636 2.197528 0.619634 0
M V30 30 H 1.915024 2.200686 -0.595798 0
M V30 31 H 3.607855 2.096454 -1.099593 0
M V30 32 H 4.336615 -0.593098 -6.251427 0
M V30 33 H 5.121915 1.617875 -7.674626 0
M V30 34 H 4.869930 4.302058 -7.169124 0
M V30 35 H 2.817899 2.501119 -4.115661 0
M V30 36 H 0.911724 0.424988 -4.130459 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 2 5
M V30 8 1 3 26
M V30 9 1 3 27
M V30 10 1 3 28
M V30 11 1 4 29
M V30 12 1 4 30
M V30 13 1 4 31
M V30 14 1 5 6
M V30 15 1 5 21
M V30 16 1 6 7
M V30 17 1 6 10
M V30 18 1 7 8
M V30 19 1 7 9
M V30 20 1 7 22
M V30 21 1 8 22
M V30 22 1 9 22
M V30 23 1 10 11
M V30 24 1 10 20
M V30 25 1 11 12
M V30 26 1 11 13
M V30 27 1 13 14
M V30 28 1 13 20
M V30 29 1 14 15
M V30 30 1 14 32
M V30 31 1 15 16
M V30 32 1 15 19
M V30 33 1 16 17
M V30 34 1 16 33
M V30 35 1 17 18
M V30 36 1 17 34
M V30 37 1 18 19
M V30 38 1 19 35
M V30 39 1 20 21
M V30 40 1 20 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,610.919346 | -63.056082 |
e7b4e70bf27b209ee0deeb0088b15ffd3a0c6fca37484cc6f9b35a758079ecef | [H]C1OC([H])C(C([H])C2C(O)N3C(C45O[K]4O5)C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC23[H])C1[H] | [XYZ]
36
K1 H14 C15 N1 O5
C 4.207 -0.290 0.107
C 2.817 0.257 -0.260
C 1.800 -0.129 0.831
C 2.874 1.789 -0.349
C 2.384 -0.313 -1.595
C 1.998 -1.543 -1.976
C 1.786 -2.839 -1.200
O 2.605 -3.107 -0.292
O 0.752 -3.486 -1.458
N 1.628 -1.479 -3.364
C 2.565 -1.914 -4.359
O 2.931 -3.011 -4.667
C 2.796 -0.531 -4.810
C 3.687 0.048 -5.628
C 3.867 1.466 -5.808
C 3.215 2.548 -5.128
C 3.731 3.688 -5.649
O 4.649 3.400 -6.601
C 4.732 2.066 -6.695
C 1.800 -0.062 -3.764
O 2.296 0.610 -2.626
K 0.525 -3.265 0.886
H 4.557 0.166 1.033
H 4.923 -0.069 -0.685
H 4.164 -1.372 0.244
H 2.039 0.393 1.760
H 1.833 -1.213 1.025
H 0.785 0.153 0.522
H 3.199 2.207 0.604
H 1.890 2.193 -0.590
H 3.574 2.104 -1.123
H 4.342 -0.596 -6.212
H 2.473 2.472 -4.352
H 3.547 4.733 -5.455
H 5.424 1.666 -7.419
H 0.883 0.425 -4.121[\XYZ] | [V2000]
ChemNLP 3D
36 40 0 0 0 0 0 0 0 0999 V2000
4.2067 -0.2895 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 0.2572 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -0.1289 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 1.7895 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -0.3126 -1.5953 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9982 -1.5434 -1.9757 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7855 -2.8389 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 -3.1072 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -3.4856 -1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 -1.4792 -3.3638 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 -1.9142 -4.3594 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9312 -3.0106 -4.6668 O 0 0 0 0 0 1 0 0 0 0 0 0
2.7955 -0.5307 -4.8098 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6869 0.0481 -5.6284 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8672 1.4663 -5.8077 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2152 2.5479 -5.1276 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7310 3.6879 -5.6494 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6488 3.3998 -6.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 2.0661 -6.6949 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8004 -0.0616 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 0.6095 -2.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -3.2647 0.8864 K 0 0 0 0 0 3 0 0 0 0 0 0
4.5572 0.1663 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 -0.0692 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 -1.3720 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 0.3925 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 -1.2125 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 0.1532 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 2.2075 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 2.1932 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 2.1039 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 -0.5958 -6.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 2.4720 -4.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 4.7332 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 1.6664 -7.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 0.4249 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 26 1 0
3 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
4 31 1 0
5 6 1 0
5 21 1 0
6 7 1 0
6 10 1 0
7 8 1 0
7 9 1 0
7 22 1 0
8 22 1 0
9 22 1 0
10 11 1 0
10 20 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 20 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 19 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
19 35 1 0
20 21 1 0
20 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.206678 -0.289541 0.106776 0
M V30 2 C 2.817275 0.257213 -0.260471 0
M V30 3 C 1.800221 -0.128942 0.831108 0
M V30 4 C 2.874078 1.789474 -0.349417 0
M V30 5 C 2.384168 -0.312574 -1.595312 0 VAL=3
M V30 6 C 1.998203 -1.543371 -1.975652 0 VAL=3
M V30 7 C 1.785504 -2.838878 -1.200159 0
M V30 8 O 2.605399 -3.107184 -0.292032 0
M V30 9 O 0.751746 -3.485587 -1.457604 0
M V30 10 N 1.628423 -1.479196 -3.363768 0
M V30 11 C 2.564783 -1.914221 -4.359375 0 VAL=3
M V30 12 O 2.931215 -3.010635 -4.666759 0 VAL=1
M V30 13 C 2.795549 -0.530726 -4.809760 0 VAL=3
M V30 14 C 3.686893 0.048120 -5.628425 0 VAL=3
M V30 15 C 3.867171 1.466263 -5.807662 0 VAL=3
M V30 16 C 3.215175 2.547927 -5.127593 0 VAL=3
M V30 17 C 3.731043 3.687924 -5.649406 0 VAL=3
M V30 18 O 4.648831 3.399763 -6.601413 0
M V30 19 C 4.732291 2.066140 -6.694884 0 VAL=3
M V30 20 C 1.800410 -0.061617 -3.764171 0
M V30 21 O 2.296055 0.609545 -2.625682 0
M V30 22 K 0.525235 -3.264661 0.886416 0 VAL=3
M V30 23 H 4.557250 0.166346 1.033286 0
M V30 24 H 4.922649 -0.069197 -0.684773 0
M V30 25 H 4.164467 -1.372025 0.243539 0
M V30 26 H 2.039411 0.392533 1.759788 0
M V30 27 H 1.832629 -1.212511 1.024948 0
M V30 28 H 0.785449 0.153246 0.522496 0
M V30 29 H 3.199024 2.207485 0.603831 0
M V30 30 H 1.890174 2.193162 -0.590015 0
M V30 31 H 3.574161 2.103912 -1.122874 0
M V30 32 H 4.341991 -0.595754 -6.212338 0
M V30 33 H 2.472994 2.471987 -4.351614 0
M V30 34 H 3.546720 4.733230 -5.454710 0
M V30 35 H 5.424159 1.666385 -7.419153 0
M V30 36 H 0.882855 0.424854 -4.120766 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 2 5
M V30 8 1 3 26
M V30 9 1 3 27
M V30 10 1 3 28
M V30 11 1 4 29
M V30 12 1 4 30
M V30 13 1 4 31
M V30 14 1 5 6
M V30 15 1 5 21
M V30 16 1 6 7
M V30 17 1 6 10
M V30 18 1 7 8
M V30 19 1 7 9
M V30 20 1 7 22
M V30 21 1 8 22
M V30 22 1 9 22
M V30 23 1 10 11
M V30 24 1 10 20
M V30 25 1 11 12
M V30 26 1 11 13
M V30 27 1 13 14
M V30 28 1 13 20
M V30 29 1 14 15
M V30 30 1 14 32
M V30 31 1 15 16
M V30 32 1 15 19
M V30 33 1 16 17
M V30 34 1 16 33
M V30 35 1 17 18
M V30 36 1 17 34
M V30 37 1 18 19
M V30 38 1 19 35
M V30 39 1 20 21
M V30 40 1 20 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,610.91991 | -63.05557 |
d43e0583581139118cbee21f78dc8641c1faf7c67e81519e06abe3f6f98f9e88 | [H]C([H])([H])CO[K]OP(O)OC([H])([H])C([H])([H])[H] | [XYZ]
18
K1 P1 H8 C4 O4
C 1.838 -1.011 -0.067
C 2.771 0.104 0.398
O 4.072 -0.378 0.639
P 5.336 -0.788 -0.368
O 6.397 -1.363 0.487
O 4.826 -1.520 -1.580
C 5.784 0.963 -0.971
C 7.104 1.566 -0.600
O 4.984 1.579 -1.655
K 3.399 0.047 -2.527
H 0.826 -0.614 -0.199
H 1.809 -1.813 0.674
H 2.198 -1.429 -1.021
H 2.400 0.533 1.341
H 2.793 0.911 -0.372
H 7.906 0.917 -0.955
H 7.181 1.614 0.487
H 7.216 2.564 -1.026[\XYZ] | [V2000]
ChemNLP 3D
18 17 0 0 0 0 0 0 0 0999 V2000
1.8375 -1.0105 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 0.1044 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 -0.3776 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3358 -0.7875 -0.3684 P 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 -1.3627 0.4868 O 0 0 0 0 0 1 0 0 0 0 0 0
4.8259 -1.5197 -1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 0.9628 -0.9713 C 0 0 0 0 0 2 0 0 0 0 0 0
7.1038 1.5660 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9839 1.5787 -1.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3988 0.0472 -2.5273 K 0 0 0 0 0 2 0 0 0 0 0 0
0.8264 -0.6136 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 -1.8131 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -1.4287 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 0.5326 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 0.9115 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9056 0.9168 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 1.6144 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2165 2.5641 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 14 1 0
2 15 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 10 1 0
7 8 1 0
7 9 1 0
8 16 1 0
8 17 1 0
8 18 1 0
9 10 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.837546 -1.010531 -0.066720 0
M V30 2 C 2.770606 0.104417 0.398396 0
M V30 3 O 4.071688 -0.377555 0.638833 0
M V30 4 P 5.335814 -0.787508 -0.368372 0
M V30 5 O 6.397157 -1.362738 0.486750 0 VAL=1
M V30 6 O 4.825854 -1.519713 -1.580026 0
M V30 7 C 5.783874 0.962797 -0.971342 0 VAL=2
M V30 8 C 7.103781 1.566013 -0.600009 0
M V30 9 O 4.983911 1.578692 -1.654873 0
M V30 10 K 3.398788 0.047228 -2.527253 0 VAL=2
M V30 11 H 0.826420 -0.613647 -0.199035 0
M V30 12 H 1.808945 -1.813137 0.673548 0
M V30 13 H 2.198150 -1.428668 -1.021372 0
M V30 14 H 2.400157 0.532585 1.340734 0
M V30 15 H 2.792706 0.911455 -0.371894 0
M V30 16 H 7.905611 0.916794 -0.955430 0
M V30 17 H 7.181295 1.614371 0.486570 0
M V30 18 H 7.216496 2.564146 -1.026204 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 11
M V30 3 1 1 12
M V30 4 1 1 13
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 2 15
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 6
M V30 11 1 6 10
M V30 12 1 7 8
M V30 13 1 7 9
M V30 14 1 8 16
M V30 15 1 8 17
M V30 16 1 8 18
M V30 17 1 9 10
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,399.636932 | -33.157613 |
dda50d174fd3953880da3ff67abf9068991e3b8c327db841857e26f83b797e00 | [H]C([H])([H])C([H])([H])O1[K]OP1O.[H]C([H])([H])CO | [XYZ]
18
K1 P1 H8 C4 O4
C 1.876 -1.716 0.235
C 2.409 -0.383 -0.260
O 3.815 -0.299 -0.064
P 4.997 -0.498 -1.283
O 5.216 -1.922 -1.618
O 4.666 0.506 -2.359
C 6.391 0.229 -0.236
C 6.178 1.652 0.248
O 7.415 -0.353 -0.011
K 3.547 1.985 -0.897
H 0.794 -1.755 0.116
H 2.125 -1.841 1.290
H 2.325 -2.530 -0.333
H 1.945 0.451 0.317
H 2.175 -0.231 -1.337
H 5.286 1.686 0.892
H 5.998 2.291 -0.630
H 7.053 2.007 0.795[\XYZ] | [V2000]
ChemNLP 3D
18 17 0 0 0 0 0 0 0 0999 V2000
1.8759 -1.7162 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 -0.3829 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8153 -0.2988 -0.0644 O 0 0 0 0 0 3 0 0 0 0 0 0
4.9968 -0.4983 -1.2831 P 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 -1.9221 -1.6176 O 0 0 0 0 0 1 0 0 0 0 0 0
4.6661 0.5065 -2.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3907 0.2295 -0.2356 C 0 0 0 0 0 2 0 0 0 0 0 0
6.1782 1.6522 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4150 -0.3533 -0.0106 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5465 1.9847 -0.8968 K 0 0 0 0 0 2 0 0 0 0 0 0
0.7942 -1.7555 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -1.8410 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -2.5304 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 0.4505 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 -0.2315 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 1.6863 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9981 2.2909 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0532 2.0066 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 14 1 0
2 15 1 0
3 4 1 0
3 10 1 0
4 5 1 0
4 6 1 0
6 10 1 0
7 8 1 0
7 9 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.875923 -1.716223 0.235269 0
M V30 2 C 2.408846 -0.382932 -0.260157 0
M V30 3 O 3.815262 -0.298828 -0.064363 0 VAL=3
M V30 4 P 4.996802 -0.498328 -1.283075 0
M V30 5 O 5.215701 -1.922085 -1.617641 0 VAL=1
M V30 6 O 4.666078 0.506457 -2.359313 0
M V30 7 C 6.390700 0.229486 -0.235644 0 VAL=2
M V30 8 C 6.178209 1.652162 0.247697 0
M V30 9 O 7.414952 -0.353293 -0.010614 0 VAL=1
M V30 10 K 3.546548 1.984687 -0.896775 0 VAL=2
M V30 11 H 0.794183 -1.755466 0.116034 0
M V30 12 H 2.124777 -1.841032 1.289804 0
M V30 13 H 2.324982 -2.530356 -0.333281 0
M V30 14 H 1.945215 0.450545 0.316604 0
M V30 15 H 2.174803 -0.231486 -1.336574 0
M V30 16 H 5.286350 1.686349 0.892062 0
M V30 17 H 5.998054 2.290875 -0.629740 0
M V30 18 H 7.053229 2.006581 0.795111 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 11
M V30 3 1 1 12
M V30 4 1 1 13
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 2 15
M V30 8 1 3 4
M V30 9 1 3 10
M V30 10 1 4 5
M V30 11 1 4 6
M V30 12 1 6 10
M V30 13 1 7 8
M V30 14 1 7 9
M V30 15 1 8 16
M V30 16 1 8 17
M V30 17 1 8 18
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,399.617904 | -33.146299 |
5c11c7e2aeaa3bc780caef9dff0f92de65488b6750e6b01c46f967960a26ded6 | [H]C([H])([H])C([H])([H])OP(O)O.[H]C([H])([H])CO.[Li] | [XYZ]
18
Li1 P1 H8 C4 O4
C 1.157 -0.476 -0.275
C 2.515 -0.237 0.362
O 3.479 -0.045 -0.674
P 5.006 0.647 -0.521
O 5.209 1.247 -1.883
O 5.178 1.400 0.739
C 5.911 -0.994 -0.693
C 6.900 -1.517 0.291
O 5.635 -1.598 -1.716
Li 4.379 -0.343 -2.489
H 0.406 -0.636 0.497
H 1.197 -1.357 -0.918
H 0.865 0.388 -0.875
H 2.803 -1.104 0.973
H 2.491 0.658 0.997
H 6.437 -1.596 1.276
H 7.714 -0.795 0.376
H 7.295 -2.487 -0.014[\XYZ] | [V2000]
ChemNLP 3D
18 15 0 0 0 0 0 0 0 0999 V2000
1.1567 -0.4756 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 -0.2372 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -0.0455 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 0.6474 -0.5212 P 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 1.2468 -1.8826 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1784 1.4001 0.7387 O 0 0 0 0 0 1 0 0 0 0 0 0
5.9115 -0.9943 -0.6932 C 0 0 0 0 0 2 0 0 0 0 0 0
6.9003 -1.5171 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -1.5984 -1.7162 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3792 -0.3430 -2.4893 Li 0 0 0 0 0 15 0 0 0 0 0 0
0.4056 -0.6355 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 -1.3571 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 0.3882 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 -1.1040 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 0.6578 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4373 -1.5958 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7136 -0.7946 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2951 -2.4866 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 14 1 0
2 15 1 0
3 4 1 0
4 5 1 0
4 6 1 0
7 8 1 0
7 9 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.156680 -0.475555 -0.275286 0
M V30 2 C 2.515448 -0.237185 0.361778 0
M V30 3 O 3.478710 -0.045488 -0.673930 0
M V30 4 P 5.005949 0.647389 -0.521208 0
M V30 5 O 5.208826 1.246767 -1.882573 0 VAL=1
M V30 6 O 5.178438 1.400055 0.738736 0 VAL=1
M V30 7 C 5.911476 -0.994314 -0.693215 0 VAL=2
M V30 8 C 6.900293 -1.517093 0.291386 0
M V30 9 O 5.635452 -1.598449 -1.716179 0 VAL=1
M V30 10 Li 4.379158 -0.343042 -2.489349 0 VAL=-1
M V30 11 H 0.405557 -0.635543 0.497392 0
M V30 12 H 1.196547 -1.357130 -0.917673 0
M V30 13 H 0.865366 0.388173 -0.874827 0
M V30 14 H 2.803257 -1.103998 0.972585 0
M V30 15 H 2.491027 0.657837 0.997417 0
M V30 16 H 6.437273 -1.595786 1.275675 0
M V30 17 H 7.713610 -0.794576 0.376467 0
M V30 18 H 7.295135 -2.486562 -0.013695 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 11
M V30 3 1 1 12
M V30 4 1 1 13
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 2 15
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 6
M V30 11 1 7 8
M V30 12 1 7 9
M V30 13 1 8 16
M V30 14 1 8 17
M V30 15 1 8 18
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -807.254526 | -33.189889 |
50ce6025909d3057d058f6ac8e3fab2a1fc93532805386e0673f94aaee27606e | [H]C([H])([H])C([H])([H])OP(O)O.[H]C([H])([H])CO.[Li] | [XYZ]
18
Li1 P1 H8 C4 O4
C 1.143 -0.451 -0.298
C 2.503 -0.265 0.355
O 3.471 -0.034 -0.666
P 4.999 0.645 -0.508
O 5.213 1.232 -1.874
O 5.178 1.409 0.744
C 5.904 -0.999 -0.681
C 6.961 -1.494 0.246
O 5.594 -1.616 -1.688
Li 4.402 -0.343 -2.490
H 0.388 -0.653 0.461
H 1.177 -1.293 -0.993
H 0.859 0.446 -0.851
H 2.776 -1.167 0.921
H 2.489 0.594 1.040
H 6.693 -1.308 1.285
H 7.866 -0.921 0.031
H 7.169 -2.554 0.088[\XYZ] | [V2000]
ChemNLP 3D
18 15 0 0 0 0 0 0 0 0999 V2000
1.1434 -0.4510 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -0.2651 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -0.0338 -0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9994 0.6450 -0.5082 P 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 1.2319 -1.8737 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1784 1.4088 0.7444 O 0 0 0 0 0 1 0 0 0 0 0 0
5.9045 -0.9994 -0.6814 C 0 0 0 0 0 2 0 0 0 0 0 0
6.9613 -1.4943 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5944 -1.6160 -1.6875 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4015 -0.3432 -2.4901 Li 0 0 0 0 0 15 0 0 0 0 0 0
0.3883 -0.6527 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 -1.2934 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 0.4460 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 -1.1675 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 0.5936 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -1.3075 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8659 -0.9212 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1688 -2.5541 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 14 1 0
2 15 1 0
3 4 1 0
4 5 1 0
4 6 1 0
7 8 1 0
7 9 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.143404 -0.451020 -0.297920 0
M V30 2 C 2.502841 -0.265104 0.355414 0
M V30 3 O 3.471378 -0.033757 -0.666313 0
M V30 4 P 4.999355 0.645038 -0.508160 0
M V30 5 O 5.213336 1.231940 -1.873746 0 VAL=1
M V30 6 O 5.178436 1.408849 0.744395 0 VAL=1
M V30 7 C 5.904483 -0.999377 -0.681422 0 VAL=2
M V30 8 C 6.961303 -1.494260 0.245529 0
M V30 9 O 5.594387 -1.616048 -1.687506 0 VAL=1
M V30 10 Li 4.401505 -0.343177 -2.490112 0 VAL=-1
M V30 11 H 0.388319 -0.652723 0.460515 0
M V30 12 H 1.177200 -1.293427 -0.992990 0
M V30 13 H 0.858980 0.446006 -0.850937 0
M V30 14 H 2.776057 -1.167480 0.920763 0
M V30 15 H 2.488595 0.593647 1.040290 0
M V30 16 H 6.693015 -1.307535 1.284775 0
M V30 17 H 7.865884 -0.921235 0.030872 0
M V30 18 H 7.168785 -2.554116 0.088277 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 11
M V30 3 1 1 12
M V30 4 1 1 13
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 2 15
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 6
M V30 11 1 7 8
M V30 12 1 7 9
M V30 13 1 8 16
M V30 14 1 8 17
M V30 15 1 8 18
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -807.253897 | -33.18996 |
467ae7824ccf73d16833f55954cf1000e8c4665f9f812ebed33f61112027a386 | [H]C([H])([H])C([H])([H])OP(O)O.[H]C([H])([H])CO.[Li] | [XYZ]
18
Li1 P1 H8 C4 O4
C 1.444 -0.985 -0.250
C 2.547 -0.099 0.303
O 3.475 0.190 -0.746
P 5.121 0.616 -0.516
O 5.416 1.189 -1.883
O 5.335 1.374 0.729
C 5.886 -1.106 -0.527
C 5.500 -1.955 -1.712
O 6.656 -1.496 0.306
Li 3.989 0.355 -2.564
H 0.688 -1.165 0.513
H 1.855 -1.943 -0.574
H 0.968 -0.497 -1.105
H 3.069 -0.606 1.126
H 2.127 0.847 0.672
H 4.782 -1.425 -2.362
H 5.062 -2.892 -1.366
H 6.397 -2.198 -2.285[\XYZ] | [V2000]
ChemNLP 3D
18 15 0 0 0 0 0 0 0 0999 V2000
1.4442 -0.9851 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -0.0988 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 0.1896 -0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1209 0.6158 -0.5161 P 0 0 0 0 0 0 0 0 0 0 0 0
5.4164 1.1886 -1.8826 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3354 1.3743 0.7286 O 0 0 0 0 0 1 0 0 0 0 0 0
5.8862 -1.1057 -0.5269 C 0 0 0 0 0 2 0 0 0 0 0 0
5.4997 -1.9550 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6564 -1.4961 0.3064 O 0 0 0 0 0 1 0 0 0 0 0 0
3.9888 0.3554 -2.5643 Li 0 0 0 0 0 15 0 0 0 0 0 0
0.6877 -1.1651 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -1.9429 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 -0.4968 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 -0.6058 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 0.8472 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 -1.4254 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -2.8919 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3970 -2.1981 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 14 1 0
2 15 1 0
3 4 1 0
4 5 1 0
4 6 1 0
7 8 1 0
7 9 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.444247 -0.985064 -0.250298 0
M V30 2 C 2.546964 -0.098807 0.303309 0
M V30 3 O 3.475327 0.189641 -0.745625 0
M V30 4 P 5.120915 0.615812 -0.516149 0
M V30 5 O 5.416426 1.188626 -1.882600 0 VAL=1
M V30 6 O 5.335355 1.374298 0.728633 0 VAL=1
M V30 7 C 5.886193 -1.105696 -0.526877 0 VAL=2
M V30 8 C 5.499739 -1.954965 -1.712365 0
M V30 9 O 6.656445 -1.496119 0.306421 0 VAL=1
M V30 10 Li 3.988818 0.355359 -2.564291 0 VAL=-1
M V30 11 H 0.687653 -1.165083 0.512541 0
M V30 12 H 1.855012 -1.942929 -0.573786 0
M V30 13 H 0.967759 -0.496752 -1.105094 0
M V30 14 H 3.069430 -0.605818 1.126379 0
M V30 15 H 2.126779 0.847225 0.671899 0
M V30 16 H 4.781825 -1.425389 -2.361710 0
M V30 17 H 5.062447 -2.891945 -1.365541 0
M V30 18 H 6.396962 -2.198098 -2.284506 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 11
M V30 3 1 1 12
M V30 4 1 1 13
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 2 15
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 6
M V30 11 1 7 8
M V30 12 1 7 9
M V30 13 1 8 16
M V30 14 1 8 17
M V30 15 1 8 18
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -807.232421 | -33.180405 |
fce9f8e384f5b921102ed6f3c2249abc0d52c29d8677a4521282e313f92c1bbf | [H]C([H])([H])C([H])([H])OP(O)O.[H]C([H])([H])CO.[Li] | [XYZ]
18
Li1 P1 H8 C4 O4
C 1.700 0.140 1.039
C 3.175 -0.119 1.307
O 3.972 0.502 0.301
P 4.650 0.104 -1.096
O 3.677 -0.490 -2.106
O 5.301 1.341 -1.676
C 5.900 -1.196 -0.558
C 7.223 -1.217 -1.256
O 5.604 -1.964 0.320
Li 4.169 0.984 -3.136
H 1.094 -0.313 1.823
H 1.412 -0.288 0.077
H 1.502 1.211 1.016
H 3.386 -1.195 1.327
H 3.479 0.318 2.267
H 7.717 -0.255 -1.104
H 7.063 -1.344 -2.328
H 7.853 -2.020 -0.874[\XYZ] | [V2000]
ChemNLP 3D
18 15 0 0 0 0 0 0 0 0999 V2000
1.7004 0.1395 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 -0.1195 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 0.5024 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 0.1036 -1.0957 P 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -0.4903 -2.1059 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3010 1.3406 -1.6757 O 0 0 0 0 0 1 0 0 0 0 0 0
5.8996 -1.1964 -0.5577 C 0 0 0 0 0 2 0 0 0 0 0 0
7.2233 -1.2173 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -1.9637 0.3200 O 0 0 0 0 0 1 0 0 0 0 0 0
4.1685 0.9841 -3.1361 Li 0 0 0 0 0 15 0 0 0 0 0 0
1.0936 -0.3133 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -0.2878 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 1.2113 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3857 -1.1954 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 0.3176 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7166 -0.2554 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0634 -1.3441 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8529 -2.0205 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 14 1 0
2 15 1 0
3 4 1 0
4 5 1 0
4 6 1 0
7 8 1 0
7 9 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.700371 0.139502 1.039004 0
M V30 2 C 3.174629 -0.119500 1.307272 0
M V30 3 O 3.971640 0.502392 0.300679 0
M V30 4 P 4.649592 0.103602 -1.095747 0
M V30 5 O 3.677210 -0.490311 -2.105921 0 VAL=1
M V30 6 O 5.301049 1.340648 -1.675717 0 VAL=1
M V30 7 C 5.899625 -1.196398 -0.557724 0 VAL=2
M V30 8 C 7.223284 -1.217283 -1.255550 0
M V30 9 O 5.604496 -1.963658 0.319974 0 VAL=1
M V30 10 Li 4.168534 0.984092 -3.136112 0 VAL=-1
M V30 11 H 1.093606 -0.313298 1.822984 0
M V30 12 H 1.412287 -0.287817 0.077360 0
M V30 13 H 1.502056 1.211321 1.015614 0
M V30 14 H 3.385713 -1.195361 1.327236 0
M V30 15 H 3.479043 0.317584 2.266764 0
M V30 16 H 7.716598 -0.255415 -1.103766 0
M V30 17 H 7.063405 -1.344056 -2.328203 0
M V30 18 H 7.852933 -2.020495 -0.874433 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 11
M V30 3 1 1 12
M V30 4 1 1 13
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 2 15
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 6
M V30 11 1 7 8
M V30 12 1 7 9
M V30 13 1 8 16
M V30 14 1 8 17
M V30 15 1 8 18
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -807.256088 | -33.160842 |
ecf5a0964d7078b26d9abe175f01aee87346c784fd6bbff0d446ac0720753236 | [H]C([H])([H])C([H])([H])OP(O)O.[H]C([H])([H])CO.[Li] | [XYZ]
18
Li1 P1 H8 C4 O4
C 3.197 -0.209 2.244
C 2.572 -0.108 0.862
O 3.497 0.486 -0.051
P 4.512 0.142 -1.235
O 3.830 -0.468 -2.454
O 5.219 1.419 -1.635
C 5.697 -1.128 -0.502
C 7.009 -1.294 -1.207
O 5.375 -1.796 0.444
Li 4.462 1.039 -3.327
H 2.462 -0.592 2.951
H 3.534 0.772 2.578
H 4.051 -0.885 2.220
H 1.689 0.542 0.886
H 2.275 -1.097 0.495
H 7.472 -0.321 -1.376
H 6.816 -1.752 -2.180
H 7.681 -1.936 -0.639[\XYZ] | [V2000]
ChemNLP 3D
18 15 0 0 0 0 0 0 0 0999 V2000
3.1972 -0.2085 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 -0.1078 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 0.4858 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5116 0.1418 -1.2347 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 -0.4682 -2.4542 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2193 1.4189 -1.6352 O 0 0 0 0 0 1 0 0 0 0 0 0
5.6974 -1.1285 -0.5017 C 0 0 0 0 0 2 0 0 0 0 0 0
7.0090 -1.2936 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 -1.7963 0.4442 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4619 1.0395 -3.3267 Li 0 0 0 0 0 15 0 0 0 0 0 0
2.4616 -0.5922 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 0.7725 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -0.8846 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 0.5424 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -1.0969 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4720 -0.3209 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8164 -1.7517 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6809 -1.9362 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 11 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 14 1 0
2 15 1 0
3 4 1 0
4 5 1 0
4 6 1 0
7 8 1 0
7 9 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.197197 -0.208515 2.244275 0
M V30 2 C 2.572260 -0.107795 0.862022 0
M V30 3 O 3.496735 0.485779 -0.050720 0
M V30 4 P 4.511585 0.141805 -1.234735 0
M V30 5 O 3.829567 -0.468192 -2.454234 0 VAL=1
M V30 6 O 5.219323 1.418926 -1.635224 0 VAL=1
M V30 7 C 5.697377 -1.128454 -0.501704 0 VAL=2
M V30 8 C 7.008983 -1.293608 -1.207022 0
M V30 9 O 5.375482 -1.796314 0.444177 0 VAL=1
M V30 10 Li 4.461920 1.039452 -3.326678 0 VAL=-1
M V30 11 H 2.461649 -0.592183 2.950615 0
M V30 12 H 3.534338 0.772469 2.577951 0
M V30 13 H 4.051383 -0.884576 2.220209 0
M V30 14 H 1.689314 0.542354 0.885928 0
M V30 15 H 2.274716 -1.096887 0.494563 0
M V30 16 H 7.472040 -0.320878 -1.376242 0
M V30 17 H 6.816413 -1.751723 -2.180138 0
M V30 18 H 7.680917 -1.936177 -0.638938 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 11
M V30 3 1 1 12
M V30 4 1 1 13
M V30 5 1 2 3
M V30 6 1 2 14
M V30 7 1 2 15
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 6
M V30 11 1 7 8
M V30 12 1 7 9
M V30 13 1 8 16
M V30 14 1 8 17
M V30 15 1 8 18
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -807.254599 | -33.16077 |
6182c04e4ce78db216e5d9d4732aa92218fefcaccb6e7dc9d1755e73ea9f48e0 | [H]C1C(O)C2C([H])C3C(NC(C45O[K]4O5)C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[K] | [XYZ]
44
K2 H14 C19 N2 O7
C 2.601 3.298 1.563
C 2.531 2.694 0.164
C 3.141 1.282 0.098
C 4.648 1.289 0.210
C 5.287 0.973 1.432
N 4.501 0.681 2.502
C 5.075 0.407 3.662
C 4.022 0.207 4.788
O 3.442 -0.888 4.818
O 3.734 1.240 5.416
C 6.467 0.398 3.849
C 7.300 0.661 2.784
N 8.686 0.678 2.924
C 9.483 -0.167 3.670
C 8.859 -1.410 4.245
O 10.661 0.083 3.794
C 6.711 0.966 1.518
C 7.454 1.240 0.362
C 6.839 1.560 -0.835
C 7.654 1.853 -2.040
O 8.868 1.741 -2.037
C 6.860 2.262 -3.183
C 5.512 2.280 -3.162
C 4.637 2.711 -4.420
O 3.406 2.658 -4.238
O 5.290 3.041 -5.397
O 4.793 1.933 -2.057
C 5.429 1.599 -0.896
K 1.912 2.322 -2.570
K 1.875 0.766 3.865
H 2.161 4.296 1.571
H 3.639 3.367 1.900
H 2.038 2.661 2.268
H 3.061 3.349 -0.550
H 1.471 2.631 -0.150
H 2.852 0.821 -0.866
H 2.707 0.673 0.912
H 6.864 0.216 4.840
H 9.209 1.406 2.450
H 7.933 -1.687 3.749
H 8.673 -1.258 5.310
H 9.579 -2.223 4.153
H 8.537 1.203 0.382
H 7.372 2.556 -4.094[\XYZ] | [V2000]
ChemNLP 3D
44 48 0 0 0 0 0 0 0 0999 V2000
2.6005 3.2977 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 2.6937 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 1.2821 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 1.2887 0.2103 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2870 0.9727 1.4315 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5012 0.6814 2.5017 N 0 0 0 0 0 2 0 0 0 0 0 0
5.0752 0.4070 3.6616 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0222 0.2074 4.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4419 -0.8884 4.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 1.2398 5.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4666 0.3975 3.8491 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2995 0.6610 2.7844 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6857 0.6777 2.9243 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4833 -0.1671 3.6699 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8592 -1.4098 4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6606 0.0825 3.7938 O 0 0 0 0 0 1 0 0 0 0 0 0
6.7113 0.9662 1.5179 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4541 1.2404 0.3617 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8392 1.5596 -0.8351 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6543 1.8526 -2.0404 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8675 1.7414 -2.0369 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8599 2.2624 -3.1833 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5124 2.2795 -3.1618 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6371 2.7110 -4.4204 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4059 2.6580 -4.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2898 3.0409 -5.3971 O 0 0 0 0 0 1 0 0 0 0 0 0
4.7930 1.9335 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4286 1.5988 -0.8956 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9125 2.3221 -2.5701 K 0 0 0 0 0 1 0 0 0 0 0 0
1.8753 0.7657 3.8645 K 0 0 0 0 0 3 0 0 0 0 0 0
2.1606 4.2965 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6388 3.3673 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 2.6608 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 3.3486 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 2.6306 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 0.8208 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 0.6727 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8644 0.2165 4.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2086 1.4060 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9332 -1.6871 3.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6727 -1.2577 5.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5788 -2.2227 4.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5372 1.2027 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3716 2.5560 -4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
8 30 1 0
9 30 1 0
10 30 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 48 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.600523 3.297650 1.562606 0
M V30 2 C 2.530508 2.693726 0.164231 0
M V30 3 C 3.140669 1.282123 0.098282 0
M V30 4 C 4.648030 1.288671 0.210308 0 VAL=3
M V30 5 C 5.287009 0.972725 1.431523 0 VAL=3
M V30 6 N 4.501191 0.681368 2.501742 0 VAL=2
M V30 7 C 5.075192 0.406958 3.661590 0 VAL=3
M V30 8 C 4.022170 0.207379 4.787701 0
M V30 9 O 3.441942 -0.888375 4.818178 0
M V30 10 O 3.733770 1.239791 5.416459 0
M V30 11 C 6.466585 0.397508 3.849142 0 VAL=3
M V30 12 C 7.299532 0.660972 2.784391 0 VAL=3
M V30 13 N 8.685661 0.677728 2.924343 0
M V30 14 C 9.483317 -0.167097 3.669864 0 VAL=3
M V30 15 C 8.859191 -1.409801 4.245479 0
M V30 16 O 10.660630 0.082514 3.793754 0 VAL=1
M V30 17 C 6.711347 0.966216 1.517898 0 VAL=3
M V30 18 C 7.454149 1.240397 0.361726 0 VAL=3
M V30 19 C 6.839152 1.559631 -0.835098 0 VAL=3
M V30 20 C 7.654278 1.852585 -2.040390 0 VAL=3
M V30 21 O 8.867534 1.741432 -2.036926 0 VAL=1
M V30 22 C 6.859884 2.262430 -3.183321 0 VAL=3
M V30 23 C 5.512431 2.279534 -3.161782 0 VAL=3
M V30 24 C 4.637111 2.711040 -4.420397 0 VAL=3
M V30 25 O 3.405949 2.658025 -4.237766 0
M V30 26 O 5.289759 3.040906 -5.397061 0 VAL=1
M V30 27 O 4.793045 1.933486 -2.057009 0
M V30 28 C 5.428648 1.598843 -0.895639 0 VAL=3
M V30 29 K 1.912490 2.322127 -2.570133 0 VAL=1
M V30 30 K 1.875258 0.765668 3.864527 0 VAL=3
M V30 31 H 2.160564 4.296491 1.571291 0
M V30 32 H 3.638831 3.367316 1.899552 0
M V30 33 H 2.037567 2.660779 2.268012 0
M V30 34 H 3.060532 3.348594 -0.550239 0
M V30 35 H 1.470995 2.630606 -0.149554 0
M V30 36 H 2.852075 0.820810 -0.866265 0
M V30 37 H 2.706826 0.672700 0.912332 0
M V30 38 H 6.864384 0.216493 4.840141 0
M V30 39 H 9.208578 1.406017 2.450137 0
M V30 40 H 7.933175 -1.687063 3.748726 0
M V30 41 H 8.672746 -1.257685 5.309529 0
M V30 42 H 9.578838 -2.222722 4.153410 0
M V30 43 H 8.537163 1.202657 0.381984 0
M V30 44 H 7.371565 2.555986 -4.094029 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 8 30
M V30 21 1 9 30
M V30 22 1 10 30
M V30 23 1 11 12
M V30 24 1 11 38
M V30 25 1 12 13
M V30 26 1 12 17
M V30 27 1 13 14
M V30 28 1 13 39
M V30 29 1 14 15
M V30 30 1 14 16
M V30 31 1 15 40
M V30 32 1 15 41
M V30 33 1 15 42
M V30 34 1 17 18
M V30 35 1 18 19
M V30 36 1 18 43
M V30 37 1 19 20
M V30 38 1 19 28
M V30 39 1 20 21
M V30 40 1 20 22
M V30 41 1 22 23
M V30 42 1 22 44
M V30 43 1 23 24
M V30 44 1 23 27
M V30 45 1 24 25
M V30 46 1 24 26
M V30 47 1 25 29
M V30 48 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,568.698092 | -83.65262 |
1a9dec35b82d726ab5367789862c1cdea688eb25c311af5475af199d305a179a | [H]C1C(O)C2C([H])C3C(NC(C45O[K]4O5)C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[K] | [XYZ]
44
K2 H14 C19 N2 O7
C 0.892 2.214 -0.128
C 2.355 2.129 -0.569
C 3.211 1.634 0.587
C 4.712 1.485 0.404
C 5.404 1.069 1.570
N 4.650 0.860 2.678
C 5.233 0.501 3.809
C 4.166 0.378 4.938
O 3.880 1.438 5.514
O 3.567 -0.707 4.993
C 6.617 0.318 3.924
C 7.427 0.488 2.821
N 8.804 0.367 2.868
C 9.647 -0.411 3.647
C 9.052 -1.364 4.645
O 10.839 -0.313 3.468
C 6.816 0.885 1.583
C 7.509 1.111 0.387
C 6.853 1.535 -0.754
C 7.658 1.817 -1.970
O 8.875 1.740 -1.962
C 6.853 2.206 -3.111
C 5.517 2.355 -3.029
C 4.645 2.820 -4.263
O 3.429 2.956 -4.015
O 5.263 2.987 -5.302
O 4.817 2.137 -1.886
C 5.446 1.722 -0.750
K 1.411 3.063 -3.034
K 2.130 0.936 3.768
H 0.265 2.577 -0.958
H 0.781 2.903 0.719
H 0.523 1.226 0.173
H 2.688 3.136 -0.887
H 2.429 1.441 -1.430
H 2.818 0.650 0.914
H 3.053 2.318 1.447
H 7.024 0.091 4.898
H 9.331 0.903 2.189
H 8.825 -0.830 5.571
H 9.797 -2.122 4.879
H 8.150 -1.842 4.275
H 8.581 0.965 0.329
H 7.347 2.404 -4.054[\XYZ] | [V2000]
ChemNLP 3D
44 48 0 0 0 0 0 0 0 0999 V2000
0.8918 2.2138 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 2.1292 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 1.6336 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7117 1.4846 0.4042 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4040 1.0687 1.5698 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6495 0.8602 2.6779 N 0 0 0 0 0 2 0 0 0 0 0 0
5.2330 0.5012 3.8091 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1661 0.3781 4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 1.4384 5.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 -0.7072 4.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6165 0.3176 3.9243 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4268 0.4882 2.8209 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8044 0.3672 2.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6469 -0.4105 3.6469 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0519 -1.3638 4.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8393 -0.3128 3.4680 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8157 0.8847 1.5829 C 0 0 0 0 0 3 0 0 0 0 0 0
7.5089 1.1106 0.3871 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8527 1.5351 -0.7541 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6582 1.8169 -1.9697 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8755 1.7400 -1.9625 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8532 2.2056 -3.1110 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5166 2.3552 -3.0293 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6449 2.8198 -4.2626 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4291 2.9558 -4.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2631 2.9872 -5.3024 O 0 0 0 0 0 1 0 0 0 0 0 0
4.8169 2.1369 -1.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 1.7222 -0.7498 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4108 3.0633 -3.0343 K 0 0 0 0 0 1 0 0 0 0 0 0
2.1297 0.9364 3.7679 K 0 0 0 0 0 3 0 0 0 0 0 0
0.2654 2.5766 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 2.9031 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.2263 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 3.1357 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 1.4415 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 0.6500 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 2.3176 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0239 0.0908 4.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3313 0.9027 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8254 -0.8305 5.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7971 -2.1223 4.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1501 -1.8417 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5810 0.9652 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3472 2.4038 -4.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
8 30 1 0
9 30 1 0
10 30 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 48 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.891753 2.213780 -0.128218 0
M V30 2 C 2.355435 2.129190 -0.569372 0
M V30 3 C 3.210616 1.633608 0.587082 0
M V30 4 C 4.711652 1.484610 0.404168 0 VAL=3
M V30 5 C 5.404016 1.068662 1.569811 0 VAL=3
M V30 6 N 4.649506 0.860229 2.677904 0 VAL=2
M V30 7 C 5.232977 0.501190 3.809084 0 VAL=3
M V30 8 C 4.166103 0.378089 4.937931 0
M V30 9 O 3.880351 1.438365 5.513802 0
M V30 10 O 3.567252 -0.707153 4.992858 0
M V30 11 C 6.616516 0.317619 3.924312 0 VAL=3
M V30 12 C 7.426820 0.488215 2.820885 0 VAL=3
M V30 13 N 8.804409 0.367158 2.867665 0
M V30 14 C 9.646906 -0.410504 3.646886 0 VAL=3
M V30 15 C 9.051917 -1.363781 4.644720 0
M V30 16 O 10.839263 -0.312830 3.468021 0 VAL=1
M V30 17 C 6.815707 0.884689 1.582925 0 VAL=3
M V30 18 C 7.508858 1.110608 0.387068 0 VAL=3
M V30 19 C 6.852661 1.535074 -0.754100 0 VAL=3
M V30 20 C 7.658211 1.816885 -1.969691 0 VAL=3
M V30 21 O 8.875496 1.739993 -1.962481 0 VAL=1
M V30 22 C 6.853165 2.205631 -3.110956 0 VAL=3
M V30 23 C 5.516606 2.355232 -3.029317 0 VAL=3
M V30 24 C 4.644935 2.819818 -4.262637 0 VAL=3
M V30 25 O 3.429063 2.955805 -4.015188 0
M V30 26 O 5.263065 2.987230 -5.302409 0 VAL=1
M V30 27 O 4.816888 2.136896 -1.886295 0
M V30 28 C 5.446384 1.722173 -0.749782 0 VAL=3
M V30 29 K 1.410757 3.063259 -3.034343 0 VAL=1
M V30 30 K 2.129665 0.936419 3.767885 0 VAL=3
M V30 31 H 0.265433 2.576583 -0.958234 0
M V30 32 H 0.781122 2.903052 0.719473 0
M V30 33 H 0.522972 1.226333 0.172545 0
M V30 34 H 2.687798 3.135650 -0.887475 0
M V30 35 H 2.428862 1.441477 -1.430452 0
M V30 36 H 2.818460 0.650016 0.913770 0
M V30 37 H 3.053224 2.317581 1.447464 0
M V30 38 H 7.023881 0.090840 4.898461 0
M V30 39 H 9.331345 0.902687 2.189357 0
M V30 40 H 8.825353 -0.830499 5.570927 0
M V30 41 H 9.797089 -2.122316 4.879456 0
M V30 42 H 8.150051 -1.841694 4.275179 0
M V30 43 H 8.580950 0.965242 0.329083 0
M V30 44 H 7.347175 2.403823 -4.054114 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 8 30
M V30 21 1 9 30
M V30 22 1 10 30
M V30 23 1 11 12
M V30 24 1 11 38
M V30 25 1 12 13
M V30 26 1 12 17
M V30 27 1 13 14
M V30 28 1 13 39
M V30 29 1 14 15
M V30 30 1 14 16
M V30 31 1 15 40
M V30 32 1 15 41
M V30 33 1 15 42
M V30 34 1 17 18
M V30 35 1 18 19
M V30 36 1 18 43
M V30 37 1 19 20
M V30 38 1 19 28
M V30 39 1 20 21
M V30 40 1 20 22
M V30 41 1 22 23
M V30 42 1 22 44
M V30 43 1 23 24
M V30 44 1 23 27
M V30 45 1 24 25
M V30 46 1 24 26
M V30 47 1 25 29
M V30 48 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,568.690705 | -83.661711 |
79497f0e3b486d47ff981edb4b541455ebc296af28226c3bc5f5f691f0607fa5 | [H]C1C(O)C2C([H])C3C(NC(C(O)O[K])C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[K] | [XYZ]
44
K2 H14 C19 N2 O7
C 1.635 0.588 0.194
C 2.448 1.679 -0.494
C 3.347 2.468 0.477
C 4.761 1.941 0.569
C 5.302 1.428 1.773
N 4.473 1.294 2.854
C 4.981 0.868 3.996
C 4.043 0.710 5.262
O 2.826 0.941 5.075
O 4.618 0.368 6.292
C 6.336 0.527 4.145
C 7.182 0.599 3.073
N 8.534 0.237 3.218
C 9.102 -0.794 2.499
C 10.481 -1.141 2.998
O 8.551 -1.349 1.579
C 6.685 1.077 1.830
C 7.499 1.287 0.707
C 6.972 1.761 -0.477
C 7.839 1.997 -1.660
O 9.051 1.887 -1.609
C 7.096 2.338 -2.861
C 5.761 2.521 -2.850
C 4.891 2.679 -4.153
O 3.706 2.300 -4.009
O 5.471 3.100 -5.143
O 5.027 2.457 -1.715
C 5.590 2.045 -0.543
K 1.648 1.664 -3.279
K 1.821 0.879 3.082
H 1.087 0.003 -0.556
H 0.909 1.040 0.891
H 2.294 -0.086 0.761
H 1.744 2.381 -0.984
H 3.063 1.212 -1.282
H 2.878 2.471 1.481
H 3.396 3.512 0.135
H 6.685 0.184 5.118
H 8.950 0.460 4.108
H 11.022 -0.253 3.317
H 11.039 -1.656 2.220
H 10.382 -1.808 3.853
H 8.562 1.086 0.764
H 7.627 2.423 -3.798[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
1.6353 0.5880 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 1.6790 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 2.4682 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 1.9414 0.5689 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3023 1.4282 1.7729 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4727 1.2940 2.8539 N 0 0 0 0 0 2 0 0 0 0 0 0
4.9812 0.8681 3.9956 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0426 0.7098 5.2622 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8255 0.9409 5.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 0.3675 6.2922 O 0 0 0 0 0 1 0 0 0 0 0 0
6.3357 0.5268 4.1448 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1822 0.5989 3.0730 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5337 0.2374 3.2176 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1023 -0.7938 2.4990 C 0 0 0 0 0 3 0 0 0 0 0 0
10.4806 -1.1409 2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5514 -1.3489 1.5794 O 0 0 0 0 0 1 0 0 0 0 0 0
6.6852 1.0774 1.8297 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4992 1.2866 0.7068 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9722 1.7611 -0.4773 C 0 0 0 0 0 3 0 0 0 0 0 0
7.8389 1.9973 -1.6604 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0510 1.8873 -1.6092 O 0 0 0 0 0 1 0 0 0 0 0 0
7.0961 2.3382 -2.8606 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7612 2.5208 -2.8497 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8909 2.6788 -4.1535 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7057 2.3000 -4.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 3.0996 -5.1429 O 0 0 0 0 0 1 0 0 0 0 0 0
5.0266 2.4566 -1.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5897 2.0451 -0.5429 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6478 1.6643 -3.2792 K 0 0 0 0 0 1 0 0 0 0 0 0
1.8206 0.8787 3.0816 K 0 0 0 0 0 1 0 0 0 0 0 0
1.0870 0.0028 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 1.0398 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 -0.0858 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 2.3809 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 1.2124 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 2.4706 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 3.5117 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6851 0.1836 5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9505 0.4599 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0224 -0.2527 3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0393 -1.6560 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3820 -1.8078 3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 1.0861 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6269 2.4230 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
9 30 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.635298 0.587952 0.194490 0
M V30 2 C 2.448432 1.678991 -0.494220 0
M V30 3 C 3.347315 2.468229 0.476583 0
M V30 4 C 4.761397 1.941378 0.568854 0 VAL=3
M V30 5 C 5.302287 1.428199 1.772861 0 VAL=3
M V30 6 N 4.472680 1.293960 2.853902 0 VAL=2
M V30 7 C 4.981180 0.868089 3.995620 0 VAL=3
M V30 8 C 4.042586 0.709769 5.262168 0 VAL=3
M V30 9 O 2.825523 0.940906 5.074903 0
M V30 10 O 4.617809 0.367547 6.292223 0 VAL=1
M V30 11 C 6.335717 0.526781 4.144841 0 VAL=3
M V30 12 C 7.182165 0.598898 3.072972 0 VAL=3
M V30 13 N 8.533722 0.237375 3.217627 0
M V30 14 C 9.102253 -0.793830 2.499027 0 VAL=3
M V30 15 C 10.480614 -1.140914 2.998483 0
M V30 16 O 8.551428 -1.348874 1.579366 0 VAL=1
M V30 17 C 6.685246 1.077416 1.829745 0 VAL=3
M V30 18 C 7.499192 1.286625 0.706824 0 VAL=3
M V30 19 C 6.972235 1.761060 -0.477319 0 VAL=3
M V30 20 C 7.838877 1.997274 -1.660421 0 VAL=3
M V30 21 O 9.051049 1.887324 -1.609221 0 VAL=1
M V30 22 C 7.096095 2.338151 -2.860556 0 VAL=3
M V30 23 C 5.761235 2.520814 -2.849682 0 VAL=3
M V30 24 C 4.890882 2.678821 -4.153467 0 VAL=3
M V30 25 O 3.705712 2.299959 -4.009421 0
M V30 26 O 5.471385 3.099551 -5.142882 0 VAL=1
M V30 27 O 5.026578 2.456570 -1.714572 0
M V30 28 C 5.589671 2.045115 -0.542942 0 VAL=3
M V30 29 K 1.647768 1.664310 -3.279174 0 VAL=1
M V30 30 K 1.820622 0.878710 3.081608 0 VAL=1
M V30 31 H 1.087042 0.002818 -0.555803 0
M V30 32 H 0.909042 1.039757 0.890527 0
M V30 33 H 2.294495 -0.085814 0.760954 0
M V30 34 H 1.744235 2.380930 -0.983534 0
M V30 35 H 3.062890 1.212443 -1.282247 0
M V30 36 H 2.878281 2.470627 1.480706 0
M V30 37 H 3.395542 3.511729 0.135424 0
M V30 38 H 6.685126 0.183579 5.118369 0
M V30 39 H 8.950456 0.459907 4.107711 0
M V30 40 H 11.022387 -0.252722 3.316588 0
M V30 41 H 11.039340 -1.656012 2.220378 0
M V30 42 H 10.382018 -1.807795 3.853441 0
M V30 43 H 8.561800 1.086080 0.763709 0
M V30 44 H 7.626885 2.422979 -3.797560 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 9 30
M V30 21 1 11 12
M V30 22 1 11 38
M V30 23 1 12 13
M V30 24 1 12 17
M V30 25 1 13 14
M V30 26 1 13 39
M V30 27 1 14 15
M V30 28 1 14 16
M V30 29 1 15 40
M V30 30 1 15 41
M V30 31 1 15 42
M V30 32 1 17 18
M V30 33 1 18 19
M V30 34 1 18 43
M V30 35 1 19 20
M V30 36 1 19 28
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 22 23
M V30 40 1 22 44
M V30 41 1 23 24
M V30 42 1 23 27
M V30 43 1 24 25
M V30 44 1 24 26
M V30 45 1 25 29
M V30 46 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,568.691701 | -83.678171 |
810569933dd073a9d3149c724ace395c65e07304ae24ce32b57fb51af011b689 | [H]C1C(O)C2C([H])C3C(NC(C(O)O)C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C1O[K]O1[K] | [XYZ]
44
K2 H14 C19 N2 O7
C 1.168 2.713 1.477
C 2.685 2.542 1.435
C 3.104 1.282 0.665
C 4.608 1.196 0.555
C 5.334 0.794 1.703
N 4.620 0.563 2.821
C 5.243 0.217 3.929
C 4.373 0.014 5.246
O 5.016 -0.463 6.189
O 3.192 0.352 5.151
C 6.645 0.063 3.983
C 7.415 0.306 2.874
N 8.813 0.240 2.857
C 9.656 -0.120 3.879
C 11.114 -0.007 3.488
O 9.297 -0.494 4.969
C 6.758 0.683 1.657
C 7.402 0.942 0.441
C 6.702 1.365 -0.680
C 7.411 1.622 -1.946
O 8.604 1.423 -2.087
C 6.544 2.127 -3.011
C 5.221 2.299 -2.831
C 4.271 2.876 -3.908
O 3.113 3.181 -3.527
O 4.725 2.988 -5.053
O 4.584 2.007 -1.670
C 5.298 1.525 -0.595
K 2.511 2.718 -5.835
K 2.251 3.402 -1.349
H 0.902 3.585 2.078
H 0.694 1.835 1.920
H 0.767 2.848 0.454
H 3.074 2.463 2.457
H 3.142 3.431 0.950
H 2.643 1.287 -0.342
H 2.743 0.401 1.210
H 7.079 -0.230 4.931
H 9.259 0.544 2.004
H 11.353 -0.741 2.719
H 11.731 -0.199 4.364
H 11.336 0.987 3.101
H 8.476 0.823 0.330
H 6.989 2.385 -3.967[\XYZ] | [V2000]
ChemNLP 3D
44 47 0 0 0 0 0 0 0 0999 V2000
1.1681 2.7127 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 2.5425 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 1.2822 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 1.1959 0.5550 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3344 0.7940 1.7028 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6196 0.5630 2.8207 N 0 0 0 0 0 2 0 0 0 0 0 0
5.2431 0.2174 3.9291 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3728 0.0139 5.2464 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0155 -0.4627 6.1890 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1922 0.3518 5.1507 O 0 0 0 0 0 1 0 0 0 0 0 0
6.6451 0.0632 3.9834 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4155 0.3063 2.8740 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8130 0.2399 2.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6559 -0.1202 3.8793 C 0 0 0 0 0 3 0 0 0 0 0 0
11.1141 -0.0065 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2967 -0.4945 4.9694 O 0 0 0 0 0 1 0 0 0 0 0 0
6.7582 0.6828 1.6571 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4018 0.9419 0.4407 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7019 1.3646 -0.6803 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4108 1.6222 -1.9463 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6043 1.4231 -2.0867 O 0 0 0 0 0 1 0 0 0 0 0 0
6.5440 2.1270 -3.0109 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2210 2.2988 -2.8306 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2714 2.8758 -3.9082 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1127 3.1809 -3.5268 O 0 0 0 0 0 3 0 0 0 0 0 0
4.7250 2.9882 -5.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 2.0072 -1.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 1.5248 -0.5948 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5109 2.7177 -5.8352 K 0 0 0 0 0 2 0 0 0 0 0 0
2.2509 3.4023 -1.3488 K 0 0 0 0 0 1 0 0 0 0 0 0
0.9015 3.5855 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 1.8347 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 2.8476 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 2.4625 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 3.4309 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 1.2866 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 0.4015 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0794 -0.2296 4.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2587 0.5438 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3531 -0.7413 2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7310 -0.1993 4.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3360 0.9871 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 0.8229 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9886 2.3848 -3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
25 30 1 0
26 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 47 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.168079 2.712743 1.476818 0
M V30 2 C 2.684547 2.542453 1.434897 0
M V30 3 C 3.104027 1.282170 0.665158 0
M V30 4 C 4.607637 1.195884 0.555045 0 VAL=3
M V30 5 C 5.334421 0.793998 1.702838 0 VAL=3
M V30 6 N 4.619585 0.563048 2.820707 0 VAL=2
M V30 7 C 5.243076 0.217396 3.929127 0 VAL=3
M V30 8 C 4.372752 0.013888 5.246371 0 VAL=3
M V30 9 O 5.015548 -0.462681 6.189022 0 VAL=1
M V30 10 O 3.192210 0.351834 5.150700 0 VAL=1
M V30 11 C 6.645079 0.063246 3.983411 0 VAL=3
M V30 12 C 7.415465 0.306323 2.873994 0 VAL=3
M V30 13 N 8.812982 0.239903 2.856635 0
M V30 14 C 9.655918 -0.120228 3.879271 0 VAL=3
M V30 15 C 11.114100 -0.006536 3.488332 0
M V30 16 O 9.296686 -0.494488 4.969408 0 VAL=1
M V30 17 C 6.758213 0.682759 1.657075 0 VAL=3
M V30 18 C 7.401773 0.941886 0.440660 0 VAL=3
M V30 19 C 6.701918 1.364556 -0.680289 0 VAL=3
M V30 20 C 7.410814 1.622216 -1.946309 0 VAL=3
M V30 21 O 8.604348 1.423147 -2.086658 0 VAL=1
M V30 22 C 6.544041 2.127043 -3.010882 0 VAL=3
M V30 23 C 5.221023 2.298827 -2.830565 0 VAL=3
M V30 24 C 4.271392 2.875755 -3.908209 0 VAL=3
M V30 25 O 3.112655 3.180926 -3.526785 0 VAL=3
M V30 26 O 4.725036 2.988194 -5.052705 0
M V30 27 O 4.583505 2.007162 -1.670042 0
M V30 28 C 5.298328 1.524782 -0.594792 0 VAL=3
M V30 29 K 2.510867 2.717670 -5.835234 0 VAL=2
M V30 30 K 2.250927 3.402281 -1.348778 0 VAL=1
M V30 31 H 0.901542 3.585465 2.078442 0
M V30 32 H 0.694473 1.834668 1.919670 0
M V30 33 H 0.766683 2.847633 0.453531 0
M V30 34 H 3.074315 2.462507 2.456978 0
M V30 35 H 3.141506 3.430886 0.949745 0
M V30 36 H 2.642641 1.286639 -0.342187 0
M V30 37 H 2.742801 0.401476 1.209851 0
M V30 38 H 7.079435 -0.229570 4.931369 0
M V30 39 H 9.258747 0.543791 2.003661 0
M V30 40 H 11.353071 -0.741346 2.719242 0
M V30 41 H 11.730987 -0.199305 4.364125 0
M V30 42 H 11.336019 0.987085 3.100545 0
M V30 43 H 8.475815 0.822859 0.330074 0
M V30 44 H 6.988571 2.384842 -3.966675 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 11 12
M V30 21 1 11 38
M V30 22 1 12 13
M V30 23 1 12 17
M V30 24 1 13 14
M V30 25 1 13 39
M V30 26 1 14 15
M V30 27 1 14 16
M V30 28 1 15 40
M V30 29 1 15 41
M V30 30 1 15 42
M V30 31 1 17 18
M V30 32 1 18 19
M V30 33 1 18 43
M V30 34 1 19 20
M V30 35 1 19 28
M V30 36 1 20 21
M V30 37 1 20 22
M V30 38 1 22 23
M V30 39 1 22 44
M V30 40 1 23 24
M V30 41 1 23 27
M V30 42 1 24 25
M V30 43 1 24 26
M V30 44 1 25 29
M V30 45 1 25 30
M V30 46 1 26 29
M V30 47 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,568.665007 | -83.603285 |
b8013abb2a80bd3b51d2640f8961fc4de9a9dc714a98d18b7ce69b8af5a5fba8 | [H]C1C(O)C2C([H])C3C(NC(C(O)O)C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O[K])O[K] | [XYZ]
44
K2 H14 C19 N2 O7
C 2.806 3.413 1.459
C 2.306 1.998 1.747
C 2.956 0.926 0.852
C 4.456 1.061 0.760
C 5.213 0.791 1.926
N 4.509 0.568 3.053
C 5.135 0.405 4.198
C 4.261 0.281 5.521
O 4.939 0.020 6.523
O 3.051 0.465 5.373
C 6.544 0.369 4.261
C 7.298 0.538 3.128
N 8.706 0.498 3.233
C 9.502 -0.327 2.471
C 10.916 -0.427 2.998
O 9.118 -0.918 1.488
C 6.641 0.820 1.893
C 7.272 1.184 0.694
C 6.538 1.516 -0.436
C 7.210 1.948 -1.672
O 8.417 2.079 -1.789
C 6.288 2.247 -2.760
C 4.948 2.181 -2.630
C 3.945 2.608 -3.762
O 4.469 2.722 -4.884
O 2.776 2.799 -3.412
O 4.359 1.801 -1.481
C 5.121 1.449 -0.385
K 6.461 2.722 -6.110
K 1.517 2.617 -1.430
H 2.326 4.126 2.131
H 2.586 3.701 0.412
H 3.886 3.472 1.616
H 1.211 1.958 1.599
H 2.524 1.748 2.792
H 2.506 0.956 -0.161
H 2.726 -0.053 1.291
H 7.011 0.191 5.226
H 9.066 0.768 4.141
H 11.286 0.532 3.351
H 11.568 -0.801 2.212
H 10.930 -1.133 3.828
H 8.352 1.236 0.631
H 6.723 2.590 -3.710[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
2.8061 3.4126 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 1.9981 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 0.9265 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 1.0611 0.7601 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2134 0.7915 1.9261 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5092 0.5682 3.0534 N 0 0 0 0 0 2 0 0 0 0 0 0
5.1346 0.4049 4.1981 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2608 0.2812 5.5212 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9387 0.0202 6.5226 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0505 0.4651 5.3733 O 0 0 0 0 0 1 0 0 0 0 0 0
6.5438 0.3685 4.2611 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2976 0.5382 3.1279 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7057 0.4984 3.2328 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5022 -0.3265 2.4712 C 0 0 0 0 0 3 0 0 0 0 0 0
10.9163 -0.4275 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1181 -0.9178 1.4885 O 0 0 0 0 0 1 0 0 0 0 0 0
6.6413 0.8202 1.8927 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2719 1.1842 0.6937 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5377 1.5159 -0.4356 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2104 1.9482 -1.6717 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4172 2.0794 -1.7887 O 0 0 0 0 0 1 0 0 0 0 0 0
6.2884 2.2467 -2.7604 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9478 2.1812 -2.6295 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9448 2.6077 -3.7621 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4686 2.7223 -4.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 2.7990 -3.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 1.8008 -1.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 1.4490 -0.3848 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4608 2.7218 -6.1097 K 0 0 0 0 0 1 0 0 0 0 0 0
1.5165 2.6168 -1.4300 K 0 0 0 0 0 1 0 0 0 0 0 0
2.3257 4.1262 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 3.7013 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 3.4718 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 1.9584 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 1.7476 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5059 0.9555 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -0.0528 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0113 0.1914 5.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0658 0.7684 4.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2858 0.5319 3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5684 -0.8012 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9297 -1.1326 3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3517 1.2359 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7232 2.5901 -3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
26 30 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.806093 3.412563 1.458768 0
M V30 2 C 2.305719 1.998124 1.747165 0
M V30 3 C 2.956484 0.926495 0.851622 0
M V30 4 C 4.456041 1.061131 0.760101 0 VAL=3
M V30 5 C 5.213419 0.791484 1.926146 0 VAL=3
M V30 6 N 4.509224 0.568216 3.053412 0 VAL=2
M V30 7 C 5.134609 0.404946 4.198065 0 VAL=3
M V30 8 C 4.260831 0.281154 5.521173 0 VAL=3
M V30 9 O 4.938704 0.020209 6.522630 0 VAL=1
M V30 10 O 3.050513 0.465065 5.373309 0 VAL=1
M V30 11 C 6.543824 0.368531 4.261137 0 VAL=3
M V30 12 C 7.297550 0.538231 3.127879 0 VAL=3
M V30 13 N 8.705680 0.498355 3.232787 0
M V30 14 C 9.502224 -0.326501 2.471184 0 VAL=3
M V30 15 C 10.916302 -0.427482 2.998137 0
M V30 16 O 9.118130 -0.917762 1.488478 0 VAL=1
M V30 17 C 6.641264 0.820216 1.892700 0 VAL=3
M V30 18 C 7.271926 1.184222 0.693698 0 VAL=3
M V30 19 C 6.537686 1.515854 -0.435594 0 VAL=3
M V30 20 C 7.210374 1.948211 -1.671684 0 VAL=3
M V30 21 O 8.417245 2.079422 -1.788653 0 VAL=1
M V30 22 C 6.288383 2.246746 -2.760446 0 VAL=3
M V30 23 C 4.947815 2.181199 -2.629541 0 VAL=3
M V30 24 C 3.944761 2.607668 -3.762112 0 VAL=3
M V30 25 O 4.468587 2.722337 -4.884317 0
M V30 26 O 2.776317 2.799035 -3.412071 0
M V30 27 O 4.359441 1.800830 -1.481195 0
M V30 28 C 5.120524 1.449022 -0.384834 0 VAL=3
M V30 29 K 6.460752 2.721815 -6.109689 0 VAL=1
M V30 30 K 1.516531 2.616821 -1.430037 0 VAL=1
M V30 31 H 2.325733 4.126232 2.130715 0
M V30 32 H 2.585567 3.701321 0.412225 0
M V30 33 H 3.885692 3.471805 1.616158 0
M V30 34 H 1.211387 1.958362 1.599116 0
M V30 35 H 2.523549 1.747560 2.791962 0
M V30 36 H 2.505867 0.955516 -0.161313 0
M V30 37 H 2.726360 -0.052839 1.290754 0
M V30 38 H 7.011299 0.191430 5.225569 0
M V30 39 H 9.065769 0.768428 4.141131 0
M V30 40 H 11.285800 0.531943 3.351348 0
M V30 41 H 11.568398 -0.801175 2.212183 0
M V30 42 H 10.929687 -1.132552 3.828377 0
M V30 43 H 8.351674 1.235921 0.631137 0
M V30 44 H 6.723200 2.590115 -3.710041 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 11 12
M V30 21 1 11 38
M V30 22 1 12 13
M V30 23 1 12 17
M V30 24 1 13 14
M V30 25 1 13 39
M V30 26 1 14 15
M V30 27 1 14 16
M V30 28 1 15 40
M V30 29 1 15 41
M V30 30 1 15 42
M V30 31 1 17 18
M V30 32 1 18 19
M V30 33 1 18 43
M V30 34 1 19 20
M V30 35 1 19 28
M V30 36 1 20 21
M V30 37 1 20 22
M V30 38 1 22 23
M V30 39 1 22 44
M V30 40 1 23 24
M V30 41 1 23 27
M V30 42 1 24 25
M V30 43 1 24 26
M V30 44 1 25 29
M V30 45 1 26 30
M V30 46 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,568.668947 | -83.646051 |
479d3279154d6436ea1701804682d363c0f8ac5104559574d42c680ba988cde9 | [H]C1C(O)C2C([H])C3C(NC(C(O)O[Li])C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[Li] | [XYZ]
44
Li2 H14 C19 N2 O7
C 2.490 0.482 -0.712
C 2.266 -0.731 0.180
C 2.957 -0.565 1.536
C 4.462 -0.489 1.445
C 5.219 -1.665 1.231
N 4.529 -2.818 1.038
C 5.197 -3.952 0.895
C 4.320 -5.214 0.625
O 4.873 -6.299 0.634
O 3.102 -4.941 0.409
C 6.593 -4.019 0.938
C 7.329 -2.860 1.044
N 8.726 -2.942 1.031
C 9.520 -2.245 0.134
C 10.939 -2.754 0.119
O 9.112 -1.348 -0.560
C 6.645 -1.624 1.217
C 7.282 -0.393 1.447
C 6.552 0.766 1.633
C 7.239 2.054 1.905
O 8.443 2.127 2.059
C 6.333 3.195 1.980
C 4.999 3.054 1.895
C 3.947 4.215 1.925
O 2.764 3.813 1.741
O 4.371 5.340 2.095
O 4.396 1.844 1.734
C 5.140 0.706 1.597
Li 2.479 2.163 1.482
Li 2.701 -3.298 0.572
H 1.908 0.404 -1.627
H 3.545 0.586 -0.970
H 2.167 1.392 -0.170
H 2.660 -1.639 -0.318
H 1.192 -0.872 0.347
H 2.681 -1.413 2.183
H 2.556 0.352 2.009
H 7.074 -4.987 0.847
H 9.098 -3.829 1.343
H 11.290 -2.978 1.126
H 11.590 -2.011 -0.339
H 10.980 -3.668 -0.475
H 8.363 -0.328 1.490
H 6.754 4.185 2.113[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
2.4903 0.4817 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 -0.7315 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 -0.5652 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 -0.4894 1.4449 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2187 -1.6655 1.2314 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5291 -2.8176 1.0382 N 0 0 0 0 0 2 0 0 0 0 0 0
5.1968 -3.9516 0.8948 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3202 -5.2136 0.6250 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8730 -6.2985 0.6342 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1017 -4.9409 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5933 -4.0185 0.9377 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3293 -2.8603 1.0439 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7262 -2.9416 1.0307 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5205 -2.2450 0.1338 C 0 0 0 0 0 3 0 0 0 0 0 0
10.9392 -2.7539 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1123 -1.3485 -0.5597 O 0 0 0 0 0 1 0 0 0 0 0 0
6.6454 -1.6237 1.2170 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2817 -0.3925 1.4469 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5518 0.7664 1.6326 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2393 2.0540 1.9048 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4429 2.1270 2.0593 O 0 0 0 0 0 1 0 0 0 0 0 0
6.3330 3.1945 1.9799 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9993 3.0539 1.8954 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9467 4.2155 1.9247 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7638 3.8134 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 5.3397 2.0946 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3959 1.8436 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 0.7061 1.5971 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4787 2.1635 1.4821 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.7006 -3.2978 0.5720 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.9084 0.4039 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 0.5861 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1667 1.3922 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -1.6388 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.8722 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 -1.4134 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 0.3525 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0740 -4.9872 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0975 -3.8294 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2898 -2.9782 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5897 -2.0105 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9802 -3.6679 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3628 -0.3283 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7543 4.1848 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
10 30 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.490260 0.481699 -0.711827 0
M V30 2 C 2.266152 -0.731484 0.179524 0
M V30 3 C 2.957280 -0.565219 1.536071 0
M V30 4 C 4.462053 -0.489419 1.444906 0 VAL=3
M V30 5 C 5.218730 -1.665481 1.231380 0 VAL=3
M V30 6 N 4.529051 -2.817567 1.038195 0 VAL=2
M V30 7 C 5.196759 -3.951563 0.894834 0 VAL=3
M V30 8 C 4.320164 -5.213574 0.624979 0 VAL=3
M V30 9 O 4.872999 -6.298538 0.634232 0 VAL=1
M V30 10 O 3.101749 -4.940918 0.409137 0
M V30 11 C 6.593328 -4.018527 0.937733 0 VAL=3
M V30 12 C 7.329299 -2.860301 1.043888 0 VAL=3
M V30 13 N 8.726180 -2.941639 1.030675 0
M V30 14 C 9.520497 -2.244957 0.133847 0 VAL=3
M V30 15 C 10.939153 -2.753867 0.118670 0
M V30 16 O 9.112274 -1.348463 -0.559657 0 VAL=1
M V30 17 C 6.645400 -1.623671 1.216979 0 VAL=3
M V30 18 C 7.281679 -0.392518 1.446921 0 VAL=3
M V30 19 C 6.551823 0.766432 1.632554 0 VAL=3
M V30 20 C 7.239250 2.054018 1.904798 0 VAL=3
M V30 21 O 8.442940 2.127037 2.059319 0 VAL=1
M V30 22 C 6.332954 3.194537 1.979898 0 VAL=3
M V30 23 C 4.999303 3.053879 1.895416 0 VAL=3
M V30 24 C 3.946681 4.215460 1.924694 0 VAL=3
M V30 25 O 2.763773 3.813419 1.741309 0
M V30 26 O 4.370840 5.339680 2.094609 0 VAL=1
M V30 27 O 4.395881 1.843550 1.733825 0
M V30 28 C 5.139908 0.706121 1.597114 0 VAL=3
M V30 29 Li 2.478743 2.163471 1.482065 0 VAL=1
M V30 30 Li 2.700590 -3.297751 0.571954 0 VAL=1
M V30 31 H 1.908425 0.403908 -1.627374 0
M V30 32 H 3.545037 0.586072 -0.969515 0
M V30 33 H 2.166732 1.392196 -0.170064 0
M V30 34 H 2.659740 -1.638761 -0.317596 0
M V30 35 H 1.192317 -0.872239 0.346879 0
M V30 36 H 2.680512 -1.413402 2.183076 0
M V30 37 H 2.555789 0.352476 2.009417 0
M V30 38 H 7.073987 -4.987172 0.846723 0
M V30 39 H 9.097508 -3.829353 1.343414 0
M V30 40 H 11.289817 -2.978248 1.125707 0
M V30 41 H 11.589701 -2.010525 -0.338829 0
M V30 42 H 10.980196 -3.667857 -0.475286 0
M V30 43 H 8.362790 -0.328327 1.489917 0
M V30 44 H 6.754257 4.184786 2.112589 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 10 30
M V30 21 1 11 12
M V30 22 1 11 38
M V30 23 1 12 13
M V30 24 1 12 17
M V30 25 1 13 14
M V30 26 1 13 39
M V30 27 1 14 15
M V30 28 1 14 16
M V30 29 1 15 40
M V30 30 1 15 41
M V30 31 1 15 42
M V30 32 1 17 18
M V30 33 1 18 19
M V30 34 1 18 43
M V30 35 1 19 20
M V30 36 1 19 28
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 22 23
M V30 40 1 22 44
M V30 41 1 23 24
M V30 42 1 23 27
M V30 43 1 24 25
M V30 44 1 24 26
M V30 45 1 25 29
M V30 46 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,383.908174 | -83.795792 |
ed5b21c841753d4fe3b2074d22697886cf9743270fdb58b8f17afc57f78e8551 | [H]C1C(O)C2C([H])C3C(NC(C(O)O[Li])C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[Li] | [XYZ]
44
Li2 H14 C19 N2 O7
C 1.893 -1.951 2.330
C 2.172 -0.472 2.098
C 2.965 -0.227 0.797
C 4.463 -0.207 0.972
C 5.254 -1.367 0.781
N 4.612 -2.528 0.497
C 5.332 -3.627 0.332
C 4.523 -4.929 0.040
O 5.143 -5.889 -0.381
O 3.288 -4.829 0.309
C 6.727 -3.655 0.408
C 7.427 -2.498 0.668
N 8.811 -2.427 0.728
C 9.704 -3.487 0.723
C 11.142 -3.041 0.817
O 9.372 -4.646 0.665
C 6.677 -1.293 0.886
C 7.260 -0.058 1.206
C 6.497 1.077 1.422
C 7.144 2.371 1.755
O 8.351 2.485 1.853
C 6.196 3.464 1.926
C 4.870 3.293 1.787
C 3.771 4.406 1.922
O 2.604 3.972 1.703
O 4.145 5.524 2.210
O 4.314 2.083 1.491
C 5.095 0.982 1.298
Li 2.393 2.339 1.344
Li 2.781 -3.259 0.682
H 1.276 -2.101 3.214
H 2.832 -2.511 2.441
H 1.362 -2.370 1.457
H 2.728 -0.071 2.959
H 1.207 0.058 2.030
H 2.643 0.751 0.386
H 2.690 -0.999 0.060
H 7.216 -4.606 0.243
H 9.210 -1.497 0.767
H 11.360 -2.240 0.113
H 11.796 -3.885 0.604
H 11.349 -2.687 1.827
H 8.335 0.046 1.308
H 6.579 4.451 2.165[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
1.8930 -1.9511 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -0.4717 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -0.2274 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 -0.2075 0.9723 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2538 -1.3673 0.7808 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6118 -2.5285 0.4974 N 0 0 0 0 0 2 0 0 0 0 0 0
5.3316 -3.6266 0.3322 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5232 -4.9292 0.0397 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1431 -5.8892 -0.3811 O 0 0 0 0 0 1 0 0 0 0 0 0
3.2881 -4.8292 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7271 -3.6552 0.4075 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4272 -2.4976 0.6678 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8114 -2.4272 0.7281 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7038 -3.4873 0.7227 C 0 0 0 0 0 3 0 0 0 0 0 0
11.1422 -3.0411 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3722 -4.6455 0.6647 O 0 0 0 0 0 1 0 0 0 0 0 0
6.6769 -1.2930 0.8855 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2598 -0.0577 1.2065 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4974 1.0775 1.4222 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1438 2.3709 1.7546 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3508 2.4848 1.8534 O 0 0 0 0 0 1 0 0 0 0 0 0
6.1963 3.4643 1.9263 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8704 3.2935 1.7871 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7710 4.4056 1.9218 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6039 3.9716 1.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 5.5235 2.2096 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3135 2.0834 1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 0.9818 1.2984 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3927 2.3385 1.3437 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.7810 -3.2592 0.6824 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.2758 -2.1014 3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -2.5105 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3616 -2.3697 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -0.0713 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 0.0580 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 0.7513 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 -0.9989 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2163 -4.6060 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2105 -1.4972 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3596 -2.2404 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7956 -3.8851 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3493 -2.6872 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3352 0.0459 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5788 4.4508 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
10 30 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.893003 -1.951075 2.329655 0
M V30 2 C 2.172179 -0.471688 2.098318 0
M V30 3 C 2.964647 -0.227427 0.796848 0
M V30 4 C 4.462897 -0.207468 0.972254 0 VAL=3
M V30 5 C 5.253793 -1.367321 0.780801 0 VAL=3
M V30 6 N 4.611834 -2.528466 0.497430 0 VAL=2
M V30 7 C 5.331649 -3.626625 0.332225 0 VAL=3
M V30 8 C 4.523199 -4.929208 0.039744 0 VAL=3
M V30 9 O 5.143081 -5.889215 -0.381124 0 VAL=1
M V30 10 O 3.288144 -4.829236 0.309229 0
M V30 11 C 6.727062 -3.655234 0.407515 0 VAL=3
M V30 12 C 7.427208 -2.497571 0.667799 0 VAL=3
M V30 13 N 8.811448 -2.427156 0.728107 0
M V30 14 C 9.703789 -3.487329 0.722736 0 VAL=3
M V30 15 C 11.142224 -3.041142 0.816852 0
M V30 16 O 9.372193 -4.645545 0.664721 0 VAL=1
M V30 17 C 6.676894 -1.292988 0.885530 0 VAL=3
M V30 18 C 7.259771 -0.057719 1.206466 0 VAL=3
M V30 19 C 6.497390 1.077497 1.422182 0 VAL=3
M V30 20 C 7.143770 2.370907 1.754650 0 VAL=3
M V30 21 O 8.350752 2.484784 1.853435 0 VAL=1
M V30 22 C 6.196344 3.464327 1.926343 0 VAL=3
M V30 23 C 4.870445 3.293476 1.787149 0 VAL=3
M V30 24 C 3.771031 4.405614 1.921762 0 VAL=3
M V30 25 O 2.603924 3.971584 1.702559 0
M V30 26 O 4.144925 5.523519 2.209616 0 VAL=1
M V30 27 O 4.313545 2.083408 1.490713 0
M V30 28 C 5.094843 0.981815 1.298399 0 VAL=3
M V30 29 Li 2.392700 2.338508 1.343683 0 VAL=1
M V30 30 Li 2.781008 -3.259181 0.682444 0 VAL=1
M V30 31 H 1.275755 -2.101425 3.213779 0
M V30 32 H 2.832464 -2.510520 2.441198 0
M V30 33 H 1.361597 -2.369681 1.457166 0
M V30 34 H 2.728051 -0.071342 2.958859 0
M V30 35 H 1.207412 0.058001 2.030445 0
M V30 36 H 2.643398 0.751323 0.386257 0
M V30 37 H 2.689879 -0.998922 0.060183 0
M V30 38 H 7.216340 -4.606019 0.242561 0
M V30 39 H 9.210464 -1.497173 0.767000 0
M V30 40 H 11.359611 -2.240439 0.112843 0
M V30 41 H 11.795649 -3.885073 0.604356 0
M V30 42 H 11.349260 -2.687223 1.827204 0
M V30 43 H 8.335220 0.045874 1.307844 0
M V30 44 H 6.578841 4.450817 2.165112 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 10 30
M V30 21 1 11 12
M V30 22 1 11 38
M V30 23 1 12 13
M V30 24 1 12 17
M V30 25 1 13 14
M V30 26 1 13 39
M V30 27 1 14 15
M V30 28 1 14 16
M V30 29 1 15 40
M V30 30 1 15 41
M V30 31 1 15 42
M V30 32 1 17 18
M V30 33 1 18 19
M V30 34 1 18 43
M V30 35 1 19 20
M V30 36 1 19 28
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 22 23
M V30 40 1 22 44
M V30 41 1 23 24
M V30 42 1 23 27
M V30 43 1 24 25
M V30 44 1 24 26
M V30 45 1 25 29
M V30 46 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,383.91023 | -83.807194 |
bc882245a9a669ab77f49fb15072bcba68cf9504641fc457b11ea99bd282a2ce | [H]C1C(O)C2C([H])C3C(NC(C(O)O[Li])C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[Li] | [XYZ]
44
Li2 H14 C19 N2 O7
C 2.521 -0.878 -0.979
C 2.275 0.053 0.199
C 2.963 -0.441 1.476
C 4.471 -0.441 1.411
C 5.204 -1.631 1.214
N 4.502 -2.769 1.003
C 5.146 -3.915 0.877
C 4.229 -5.157 0.638
O 4.754 -6.254 0.683
O 3.021 -4.849 0.422
C 6.543 -4.013 0.934
C 7.297 -2.871 1.069
N 8.696 -2.944 1.115
C 9.609 -2.378 0.253
C 9.079 -1.612 -0.931
O 10.791 -2.557 0.436
C 6.630 -1.620 1.238
C 7.292 -0.407 1.492
C 6.585 0.771 1.657
C 7.289 2.051 1.921
O 8.495 2.106 2.060
C 6.397 3.205 1.989
C 5.062 3.083 1.894
C 4.008 4.247 1.936
O 2.836 3.850 1.681
O 4.420 5.357 2.198
O 4.446 1.879 1.726
C 5.175 0.735 1.595
Li 2.545 2.190 1.476
Li 2.644 -3.186 0.590
H 1.938 -0.570 -1.846
H 2.211 -1.904 -0.697
H 3.577 -0.893 -1.254
H 1.196 0.118 0.390
H 2.644 1.071 -0.044
H 2.598 -1.464 1.685
H 2.644 0.212 2.310
H 7.000 -4.991 0.838
H 9.099 -3.651 1.717
H 8.000 -1.492 -0.922
H 9.368 -2.161 -1.829
H 9.562 -0.636 -0.978
H 8.374 -0.379 1.575
H 6.827 4.190 2.128[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
2.5207 -0.8781 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 0.0534 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9627 -0.4410 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 -0.4413 1.4106 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2044 -1.6311 1.2138 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5020 -2.7695 1.0025 N 0 0 0 0 0 2 0 0 0 0 0 0
5.1455 -3.9151 0.8768 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2290 -5.1569 0.6378 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7544 -6.2540 0.6829 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0207 -4.8494 0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 -4.0132 0.9340 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2973 -2.8712 1.0690 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6956 -2.9441 1.1146 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6090 -2.3777 0.2526 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0795 -1.6125 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7912 -2.5570 0.4355 O 0 0 0 0 0 1 0 0 0 0 0 0
6.6304 -1.6195 1.2376 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2920 -0.4070 1.4921 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5854 0.7710 1.6574 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2889 2.0511 1.9212 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4949 2.1059 2.0595 O 0 0 0 0 0 1 0 0 0 0 0 0
6.3971 3.2046 1.9885 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0621 3.0831 1.8935 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0078 4.2470 1.9361 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8359 3.8503 1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 5.3571 2.1975 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4457 1.8794 1.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 0.7355 1.5952 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5446 2.1901 1.4761 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.6443 -3.1859 0.5895 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.9378 -0.5704 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -1.9037 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5770 -0.8930 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 0.1182 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 1.0709 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -1.4637 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 0.2122 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0002 -4.9913 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0988 -3.6510 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0001 -1.4917 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3677 -2.1608 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5619 -0.6365 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3738 -0.3785 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8273 4.1904 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
10 30 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.520711 -0.878092 -0.979383 0
M V30 2 C 2.275344 0.053428 0.198541 0
M V30 3 C 2.962683 -0.441022 1.476030 0
M V30 4 C 4.470637 -0.441327 1.410648 0 VAL=3
M V30 5 C 5.204371 -1.631112 1.213831 0 VAL=3
M V30 6 N 4.502008 -2.769485 1.002542 0 VAL=2
M V30 7 C 5.145507 -3.915150 0.876834 0 VAL=3
M V30 8 C 4.229007 -5.156940 0.637804 0 VAL=3
M V30 9 O 4.754368 -6.254022 0.682872 0 VAL=1
M V30 10 O 3.020662 -4.849447 0.421677 0
M V30 11 C 6.543169 -4.013167 0.934042 0 VAL=3
M V30 12 C 7.297285 -2.871218 1.069018 0 VAL=3
M V30 13 N 8.695590 -2.944090 1.114631 0
M V30 14 C 9.609004 -2.377659 0.252607 0 VAL=3
M V30 15 C 9.079484 -1.612455 -0.931107 0
M V30 16 O 10.791228 -2.557005 0.435546 0 VAL=1
M V30 17 C 6.630435 -1.619512 1.237642 0 VAL=3
M V30 18 C 7.291960 -0.407038 1.492069 0 VAL=3
M V30 19 C 6.585401 0.770970 1.657351 0 VAL=3
M V30 20 C 7.288906 2.051134 1.921202 0 VAL=3
M V30 21 O 8.494867 2.105879 2.059520 0 VAL=1
M V30 22 C 6.397127 3.204563 1.988545 0 VAL=3
M V30 23 C 5.062084 3.083137 1.893515 0 VAL=3
M V30 24 C 4.007796 4.247038 1.936121 0 VAL=3
M V30 25 O 2.835895 3.850328 1.681201 0
M V30 26 O 4.420275 5.357075 2.197544 0 VAL=1
M V30 27 O 4.445655 1.879353 1.726338 0
M V30 28 C 5.175366 0.735452 1.595226 0 VAL=3
M V30 29 Li 2.544581 2.190130 1.476099 0 VAL=1
M V30 30 Li 2.644286 -3.185900 0.589537 0 VAL=1
M V30 31 H 1.937792 -0.570406 -1.846125 0
M V30 32 H 2.211358 -1.903695 -0.697490 0
M V30 33 H 3.576966 -0.893013 -1.254017 0
M V30 34 H 1.195574 0.118204 0.389875 0
M V30 35 H 2.644033 1.070903 -0.043751 0
M V30 36 H 2.598036 -1.463722 1.685253 0
M V30 37 H 2.644391 0.212155 2.310257 0
M V30 38 H 7.000226 -4.991251 0.837732 0
M V30 39 H 9.098787 -3.651007 1.717113 0
M V30 40 H 8.000128 -1.491669 -0.922256 0
M V30 41 H 9.367702 -2.160831 -1.828680 0
M V30 42 H 9.561878 -0.636460 -0.978458 0
M V30 43 H 8.373836 -0.378531 1.574908 0
M V30 44 H 6.827296 4.190423 2.128364 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 10 30
M V30 21 1 11 12
M V30 22 1 11 38
M V30 23 1 12 13
M V30 24 1 12 17
M V30 25 1 13 14
M V30 26 1 13 39
M V30 27 1 14 15
M V30 28 1 14 16
M V30 29 1 15 40
M V30 30 1 15 41
M V30 31 1 15 42
M V30 32 1 17 18
M V30 33 1 18 19
M V30 34 1 18 43
M V30 35 1 19 20
M V30 36 1 19 28
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 22 23
M V30 40 1 22 44
M V30 41 1 23 24
M V30 42 1 23 27
M V30 43 1 24 25
M V30 44 1 24 26
M V30 45 1 25 29
M V30 46 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,383.90469 | -83.793537 |
39e454079be2b9264c87c7518254488b29847dbad362dba5a7e88a2d1422b6e1 | [H]C1C(O)C2C([H])C3C(NC(C(O)O[Li])C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[Li] | [XYZ]
44
Li2 H14 C19 N2 O7
C 0.808 -0.619 1.990
C 2.296 -0.337 2.170
C 3.019 -0.307 0.820
C 4.520 -0.255 0.955
C 5.315 -1.412 0.806
N 4.671 -2.580 0.574
C 5.385 -3.685 0.419
C 4.542 -4.976 0.163
O 5.133 -6.037 0.111
O 3.300 -4.748 0.050
C 6.782 -3.715 0.497
C 7.484 -2.555 0.753
N 8.866 -2.506 0.867
C 9.761 -3.561 0.786
C 11.191 -3.114 0.952
O 9.447 -4.709 0.605
C 6.739 -1.338 0.908
C 7.316 -0.084 1.161
C 6.549 1.056 1.334
C 7.176 2.366 1.644
O 8.379 2.492 1.773
C 6.209 3.448 1.803
C 4.883 3.251 1.696
C 3.743 4.310 1.926
O 2.590 3.801 1.875
O 4.089 5.453 2.130
O 4.345 2.032 1.411
C 5.147 0.945 1.230
Li 2.434 2.141 1.513
Li 2.809 -3.151 0.347
H 0.317 -0.715 2.956
H 0.671 -1.558 1.443
H 0.319 0.183 1.430
H 2.744 -1.100 2.814
H 2.420 0.652 2.661
H 2.669 0.582 0.261
H 2.730 -1.211 0.246
H 7.267 -4.671 0.364
H 9.283 -1.608 1.074
H 11.340 -2.691 1.945
H 11.446 -2.355 0.214
H 11.853 -3.969 0.832
H 8.388 0.037 1.238
H 6.577 4.440 2.040[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
0.8082 -0.6189 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2955 -0.3372 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -0.3074 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 -0.2545 0.9547 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3152 -1.4120 0.8060 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6705 -2.5796 0.5738 N 0 0 0 0 0 2 0 0 0 0 0 0
5.3852 -3.6849 0.4189 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5418 -4.9764 0.1633 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1333 -6.0371 0.1108 O 0 0 0 0 0 1 0 0 0 0 0 0
3.2996 -4.7485 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7821 -3.7146 0.4971 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4844 -2.5551 0.7529 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8656 -2.5056 0.8666 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7606 -3.5615 0.7859 C 0 0 0 0 0 3 0 0 0 0 0 0
11.1905 -3.1139 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4469 -4.7094 0.6048 O 0 0 0 0 0 1 0 0 0 0 0 0
6.7390 -1.3379 0.9080 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3157 -0.0838 1.1608 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5489 1.0557 1.3337 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1757 2.3656 1.6441 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3791 2.4921 1.7731 O 0 0 0 0 0 1 0 0 0 0 0 0
6.2087 3.4477 1.8028 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8828 3.2508 1.6957 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7431 4.3097 1.9255 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5897 3.8011 1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 5.4535 2.1303 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3454 2.0319 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 0.9448 1.2305 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4339 2.1405 1.5130 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.8092 -3.1514 0.3466 Li 0 0 0 0 0 1 0 0 0 0 0 0
0.3173 -0.7147 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 -1.5583 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 0.1830 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -1.1002 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 0.6515 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 0.5824 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 -1.2110 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2673 -4.6711 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2830 -1.6084 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3403 -2.6911 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4461 -2.3547 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8527 -3.9693 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3885 0.0366 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5767 4.4402 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
10 30 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
25 29 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.808156 -0.618856 1.990129 0
M V30 2 C 2.295543 -0.337153 2.169881 0
M V30 3 C 3.019189 -0.307436 0.820407 0
M V30 4 C 4.519510 -0.254520 0.954687 0 VAL=3
M V30 5 C 5.315221 -1.411956 0.806044 0 VAL=3
M V30 6 N 4.670501 -2.579564 0.573842 0 VAL=2
M V30 7 C 5.385237 -3.684885 0.418912 0 VAL=3
M V30 8 C 4.541789 -4.976402 0.163321 0 VAL=3
M V30 9 O 5.133275 -6.037138 0.110838 0 VAL=1
M V30 10 O 3.299561 -4.748494 0.050388 0
M V30 11 C 6.782092 -3.714604 0.497113 0 VAL=3
M V30 12 C 7.484402 -2.555054 0.752893 0 VAL=3
M V30 13 N 8.865628 -2.505622 0.866574 0
M V30 14 C 9.760627 -3.561453 0.785911 0 VAL=3
M V30 15 C 11.190505 -3.113872 0.952454 0
M V30 16 O 9.446876 -4.709450 0.604758 0 VAL=1
M V30 17 C 6.739002 -1.337936 0.907996 0 VAL=3
M V30 18 C 7.315750 -0.083812 1.160799 0 VAL=3
M V30 19 C 6.548937 1.055677 1.333675 0 VAL=3
M V30 20 C 7.175652 2.365632 1.644068 0 VAL=3
M V30 21 O 8.379055 2.492091 1.773126 0 VAL=1
M V30 22 C 6.208724 3.447670 1.802820 0 VAL=3
M V30 23 C 4.882758 3.250773 1.695688 0 VAL=3
M V30 24 C 3.743064 4.309749 1.925543 0 VAL=3
M V30 25 O 2.589659 3.801080 1.874887 0
M V30 26 O 4.089173 5.453497 2.130289 0 VAL=1
M V30 27 O 4.345404 2.031935 1.410908 0
M V30 28 C 5.147247 0.944842 1.230453 0 VAL=3
M V30 29 Li 2.433922 2.140524 1.513011 0 VAL=1
M V30 30 Li 2.809232 -3.151419 0.346624 0 VAL=1
M V30 31 H 0.317336 -0.714677 2.956498 0
M V30 32 H 0.670602 -1.558294 1.443061 0
M V30 33 H 0.319110 0.183037 1.430215 0
M V30 34 H 2.743547 -1.100166 2.813680 0
M V30 35 H 2.420083 0.651539 2.660701 0
M V30 36 H 2.668532 0.582360 0.260836 0
M V30 37 H 2.730388 -1.210982 0.245924 0
M V30 38 H 7.267336 -4.671072 0.364394 0
M V30 39 H 9.282989 -1.608383 1.074145 0
M V30 40 H 11.340308 -2.691080 1.944872 0
M V30 41 H 11.446103 -2.354653 0.214422 0
M V30 42 H 11.852670 -3.969310 0.832305 0
M V30 43 H 8.388459 0.036558 1.238378 0
M V30 44 H 6.576713 4.440191 2.039749 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 10 30
M V30 21 1 11 12
M V30 22 1 11 38
M V30 23 1 12 13
M V30 24 1 12 17
M V30 25 1 13 14
M V30 26 1 13 39
M V30 27 1 14 15
M V30 28 1 14 16
M V30 29 1 15 40
M V30 30 1 15 41
M V30 31 1 15 42
M V30 32 1 17 18
M V30 33 1 18 19
M V30 34 1 18 43
M V30 35 1 19 20
M V30 36 1 19 28
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 22 23
M V30 40 1 22 44
M V30 41 1 23 24
M V30 42 1 23 27
M V30 43 1 24 25
M V30 44 1 24 26
M V30 45 1 25 29
M V30 46 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,383.910276 | -83.784355 |
6e16b77c5dfa886325a051e4d000766b79967815dcc4ace6be86ce4181c9dcef | [H]C1C(O)C2C([H])C3C(NC(C(O)O[Li])C([H])C3N([H])C(O)C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O.[Li] | [XYZ]
44
Li2 H14 C19 N2 O7
C 2.300 0.063 3.090
C 2.113 -0.638 1.750
C 2.965 -0.012 0.637
C 4.445 -0.038 0.937
C 5.200 -1.220 0.824
N 4.547 -2.355 0.423
C 5.226 -3.502 0.383
C 4.351 -4.719 0.020
O 4.838 -5.821 -0.054
O 3.109 -4.397 -0.165
C 6.586 -3.606 0.671
C 7.302 -2.470 1.010
N 8.651 -2.525 1.295
C 9.642 -3.293 0.692
C 9.296 -4.042 -0.564
O 10.752 -3.288 1.163
C 6.599 -1.233 1.124
C 7.206 -0.026 1.508
C 6.476 1.140 1.627
C 7.141 2.408 2.044
O 8.342 2.442 2.264
C 6.233 3.524 2.135
C 4.913 3.419 1.852
C 3.870 4.668 1.889
O 2.748 4.395 1.484
O 4.394 5.692 2.316
O 4.359 2.245 1.478
C 5.089 1.126 1.353
Li 3.388 -2.985 -1.182
Li 2.841 -3.349 1.263
H 1.632 -0.368 3.836
H 2.071 1.125 2.989
H 3.328 -0.040 3.441
H 1.060 -0.596 1.452
H 2.387 -1.720 1.870
H 2.643 1.024 0.496
H 2.767 -0.550 -0.310
H 7.041 -4.589 0.658
H 9.017 -1.877 1.985
H 8.415 -3.649 -1.064
H 9.149 -5.097 -0.329
H 10.152 -3.979 -1.237
H 8.269 0.019 1.722
H 6.629 4.488 2.431[\XYZ] | [V2000]
ChemNLP 3D
44 45 0 0 0 0 0 0 0 0999 V2000
2.2999 0.0625 3.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -0.6379 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -0.0115 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 -0.0377 0.9375 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2002 -1.2200 0.8240 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5466 -2.3554 0.4229 N 0 0 0 0 0 2 0 0 0 0 0 0
5.2261 -3.5016 0.3834 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3512 -4.7186 0.0200 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8384 -5.8211 -0.0538 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1091 -4.3968 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 -3.6064 0.6711 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3020 -2.4700 1.0102 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6509 -2.5247 1.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6419 -3.2929 0.6921 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2965 -4.0421 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7524 -3.2877 1.1626 O 0 0 0 0 0 1 0 0 0 0 0 0
6.5993 -1.2331 1.1239 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2059 -0.0260 1.5080 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4765 1.1397 1.6266 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1412 2.4077 2.0436 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3423 2.4421 2.2643 O 0 0 0 0 0 1 0 0 0 0 0 0
6.2325 3.5242 2.1349 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9135 3.4192 1.8520 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8698 4.6675 1.8887 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7484 4.3955 1.4845 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3941 5.6915 2.3157 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3594 2.2455 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 1.1265 1.3530 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3879 -2.9851 -1.1820 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.8408 -3.3495 1.2627 Li 0 0 0 0 0 15 0 0 0 0 0 0
1.6321 -0.3684 3.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 1.1245 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 -0.0398 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -0.5957 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 -1.7200 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 1.0242 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 -0.5505 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -4.5889 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0168 -1.8774 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4152 -3.6491 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1492 -5.0972 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1520 -3.9788 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2685 0.0195 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6291 4.4880 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 31 1 0
1 32 1 0
1 33 1 0
2 3 1 0
2 34 1 0
2 35 1 0
3 4 1 0
3 36 1 0
3 37 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 17 1 0
6 7 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 10 1 0
10 29 1 0
11 12 1 0
11 38 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 39 1 0
14 15 1 0
14 16 1 0
15 40 1 0
15 41 1 0
15 42 1 0
17 18 1 0
18 19 1 0
18 43 1 0
19 20 1 0
19 28 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 44 1 0
23 24 1 0
23 27 1 0
24 25 1 0
24 26 1 0
27 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.299880 0.062542 3.090466 0
M V30 2 C 2.113413 -0.637870 1.750369 0
M V30 3 C 2.965221 -0.011512 0.637324 0
M V30 4 C 4.445337 -0.037697 0.937486 0 VAL=3
M V30 5 C 5.200220 -1.219986 0.824045 0 VAL=3
M V30 6 N 4.546610 -2.355421 0.422935 0 VAL=2
M V30 7 C 5.226064 -3.501644 0.383442 0 VAL=3
M V30 8 C 4.351190 -4.718607 0.020031 0 VAL=3
M V30 9 O 4.838407 -5.821086 -0.053763 0 VAL=1
M V30 10 O 3.109104 -4.396830 -0.164884 0
M V30 11 C 6.585759 -3.606398 0.671119 0 VAL=3
M V30 12 C 7.301987 -2.469963 1.010220 0 VAL=3
M V30 13 N 8.650887 -2.524738 1.295011 0
M V30 14 C 9.641911 -3.292865 0.692051 0 VAL=3
M V30 15 C 9.296457 -4.042063 -0.564199 0
M V30 16 O 10.752442 -3.287746 1.162626 0 VAL=1
M V30 17 C 6.599344 -1.233071 1.123911 0 VAL=3
M V30 18 C 7.205930 -0.025971 1.508031 0 VAL=3
M V30 19 C 6.476480 1.139748 1.626641 0 VAL=3
M V30 20 C 7.141209 2.407659 2.043573 0 VAL=3
M V30 21 O 8.342343 2.442096 2.264287 0 VAL=1
M V30 22 C 6.232512 3.524184 2.134941 0 VAL=3
M V30 23 C 4.913491 3.419180 1.851968 0 VAL=3
M V30 24 C 3.869775 4.667519 1.888691 0 VAL=3
M V30 25 O 2.748424 4.395459 1.484491 0 VAL=1
M V30 26 O 4.394143 5.691546 2.315699 0 VAL=1
M V30 27 O 4.359404 2.245459 1.477822 0
M V30 28 C 5.088996 1.126481 1.353011 0 VAL=3
M V30 29 Li 3.387909 -2.985108 -1.181976 0 VAL=1
M V30 30 Li 2.840842 -3.349451 1.262672 0 VAL=-1
M V30 31 H 1.632057 -0.368355 3.836438 0
M V30 32 H 2.070669 1.124514 2.989242 0
M V30 33 H 3.328037 -0.039832 3.441064 0
M V30 34 H 1.060456 -0.595738 1.451784 0
M V30 35 H 2.387277 -1.720009 1.869584 0
M V30 36 H 2.643474 1.024225 0.495937 0
M V30 37 H 2.766513 -0.550479 -0.309846 0
M V30 38 H 7.041123 -4.588862 0.658011 0
M V30 39 H 9.016818 -1.877382 1.984572 0
M V30 40 H 8.415176 -3.649107 -1.064414 0
M V30 41 H 9.149197 -5.097176 -0.328639 0
M V30 42 H 10.152028 -3.978800 -1.236942 0
M V30 43 H 8.268512 0.019483 1.721860 0
M V30 44 H 6.629125 4.487969 2.431388 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 31
M V30 3 1 1 32
M V30 4 1 1 33
M V30 5 1 2 3
M V30 6 1 2 34
M V30 7 1 2 35
M V30 8 1 3 4
M V30 9 1 3 36
M V30 10 1 3 37
M V30 11 1 4 5
M V30 12 1 4 28
M V30 13 1 5 6
M V30 14 1 5 17
M V30 15 1 6 7
M V30 16 1 7 8
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 10 29
M V30 21 1 11 12
M V30 22 1 11 38
M V30 23 1 12 13
M V30 24 1 12 17
M V30 25 1 13 14
M V30 26 1 13 39
M V30 27 1 14 15
M V30 28 1 14 16
M V30 29 1 15 40
M V30 30 1 15 41
M V30 31 1 15 42
M V30 32 1 17 18
M V30 33 1 18 19
M V30 34 1 18 43
M V30 35 1 19 20
M V30 36 1 19 28
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 22 23
M V30 40 1 22 44
M V30 41 1 23 24
M V30 42 1 23 27
M V30 43 1 24 25
M V30 44 1 24 26
M V30 45 1 27 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,383.842347 | -83.732941 |
4fa99e088226883ea6e20aa22368f0c1ee0029801134b8db0dbbce6a729bd244 | [H]OP1(O)O[Li]OC(C([H])([H])[H])N(OC([H])([H])C2C([H])C([H])C3C([H])C([H])C([H])C([H])C3C2[H])C([H])([H])C([H])C1[H] | [XYZ]
41
Li1 P1 H17 C16 N1 O5
C 3.271 0.789 -0.225
C 2.537 -0.218 -1.071
O 1.311 -0.358 -0.976
N 3.242 -0.931 -1.972
C 2.732 -2.172 -2.599
C 2.157 -3.063 -1.538
C 0.861 -3.273 -1.389
P 0.030 -3.904 0.126
O -0.152 -2.625 0.935
O -1.153 -4.723 -0.211
O 1.171 -4.826 0.846
O 4.629 -0.897 -1.816
C 5.309 -0.242 -2.902
C 6.772 -0.177 -2.545
C 7.147 0.240 -1.246
C 8.464 0.334 -0.898
C 9.484 0.012 -1.832
C 10.858 0.094 -1.498
C 11.820 -0.224 -2.424
C 11.447 -0.632 -3.717
C 10.124 -0.720 -4.067
C 9.111 -0.403 -3.139
C 7.737 -0.492 -3.465
Li 0.064 -1.262 -0.117
H 2.617 1.092 0.598
H 3.521 1.661 -0.820
H 4.194 0.367 0.179
H 3.590 -2.631 -3.105
H 1.990 -1.886 -3.345
H 2.886 -3.465 -0.840
H 0.169 -2.866 -2.139
H 1.710 -4.589 1.600
H 4.896 0.768 -3.034
H 5.150 -0.808 -3.829
H 6.374 0.486 -0.527
H 8.746 0.656 0.098
H 11.140 0.409 -0.492
H 12.871 -0.160 -2.162
H 12.224 -0.876 -4.439
H 9.846 -1.041 -5.065
H 7.460 -0.812 -4.465[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
3.2712 0.7885 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -0.2180 -1.0715 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3114 -0.3583 -0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2424 -0.9312 -1.9716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -2.1717 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 -3.0634 -1.5377 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8606 -3.2728 -1.3888 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0297 -3.9043 0.1261 P 0 0 0 0 0 4 0 0 0 0 0 0
-0.1517 -2.6251 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -4.7233 -0.2111 O 0 0 0 0 0 1 0 0 0 0 0 0
1.1705 -4.8259 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 -0.8972 -1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3089 -0.2423 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7722 -0.1770 -2.5453 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1475 0.2402 -1.2458 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4643 0.3335 -0.8975 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4839 0.0121 -1.8318 C 0 0 0 0 0 3 0 0 0 0 0 0
10.8577 0.0936 -1.4982 C 0 0 0 0 0 3 0 0 0 0 0 0
11.8197 -0.2237 -2.4243 C 0 0 0 0 0 3 0 0 0 0 0 0
11.4466 -0.6322 -3.7174 C 0 0 0 0 0 3 0 0 0 0 0 0
10.1236 -0.7204 -4.0674 C 0 0 0 0 0 3 0 0 0 0 0 0
9.1114 -0.4027 -3.1389 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7368 -0.4917 -3.4647 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0643 -1.2619 -0.1171 Li 0 0 0 0 0 2 0 0 0 0 0 0
2.6167 1.0922 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 1.6614 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1936 0.3669 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -2.6306 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -1.8855 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 -3.4654 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 -2.8656 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 -4.5891 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 0.7684 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1498 -0.8082 -3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3745 0.4858 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7462 0.6562 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1398 0.4093 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8710 -0.1599 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2242 -0.8759 -4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8457 -1.0408 -5.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4599 -0.8118 -4.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
3 24 1 0
4 5 1 0
4 12 1 0
5 6 1 0
5 28 1 0
5 29 1 0
6 7 1 0
6 30 1 0
7 8 1 0
7 31 1 0
8 9 1 0
8 10 1 0
8 11 1 0
9 24 1 0
11 32 1 0
12 13 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 22 1 0
18 19 1 0
18 37 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
23 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.271230 0.788540 -0.224746 0
M V30 2 C 2.536801 -0.217991 -1.071477 0 VAL=3
M V30 3 O 1.311434 -0.358283 -0.976438 0
M V30 4 N 3.242406 -0.931158 -1.971632 0
M V30 5 C 2.731607 -2.171743 -2.598559 0
M V30 6 C 2.157040 -3.063374 -1.537693 0 VAL=3
M V30 7 C 0.860560 -3.272773 -1.388829 0 VAL=3
M V30 8 P 0.029650 -3.904266 0.126098 0 VAL=4
M V30 9 O -0.151653 -2.625052 0.934880 0
M V30 10 O -1.153013 -4.723271 -0.211111 0 VAL=1
M V30 11 O 1.170542 -4.825900 0.845812 0
M V30 12 O 4.629040 -0.897154 -1.816354 0
M V30 13 C 5.308930 -0.242255 -2.902368 0
M V30 14 C 6.772225 -0.177019 -2.545254 0 VAL=3
M V30 15 C 7.147466 0.240248 -1.245761 0 VAL=3
M V30 16 C 8.464283 0.333542 -0.897529 0 VAL=3
M V30 17 C 9.483921 0.012056 -1.831770 0 VAL=3
M V30 18 C 10.857722 0.093563 -1.498205 0 VAL=3
M V30 19 C 11.819729 -0.223721 -2.424346 0 VAL=3
M V30 20 C 11.446554 -0.632202 -3.717389 0 VAL=3
M V30 21 C 10.123640 -0.720360 -4.067418 0 VAL=3
M V30 22 C 9.111439 -0.402713 -3.138890 0 VAL=3
M V30 23 C 7.736774 -0.491697 -3.464673 0 VAL=3
M V30 24 Li 0.064273 -1.261886 -0.117135 0 VAL=2
M V30 25 H 2.616743 1.092175 0.597528 0
M V30 26 H 3.521483 1.661404 -0.819610 0
M V30 27 H 4.193627 0.366856 0.178850 0
M V30 28 H 3.589788 -2.630561 -3.105281 0
M V30 29 H 1.990156 -1.885502 -3.344741 0
M V30 30 H 2.885555 -3.465373 -0.840315 0
M V30 31 H 0.169028 -2.865572 -2.138599 0
M V30 32 H 1.710173 -4.589076 1.600439 0
M V30 33 H 4.895627 0.768351 -3.033829 0
M V30 34 H 5.149823 -0.808228 -3.829304 0
M V30 35 H 6.374460 0.485790 -0.526802 0
M V30 36 H 8.746197 0.656182 0.098056 0
M V30 37 H 11.139808 0.409278 -0.491861 0
M V30 38 H 12.871013 -0.159944 -2.161645 0
M V30 39 H 12.224183 -0.875937 -4.438633 0
M V30 40 H 9.845734 -1.040796 -5.065133 0
M V30 41 H 7.459902 -0.811777 -4.465332 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 3 24
M V30 8 1 4 5
M V30 9 1 4 12
M V30 10 1 5 6
M V30 11 1 5 28
M V30 12 1 5 29
M V30 13 1 6 7
M V30 14 1 6 30
M V30 15 1 7 8
M V30 16 1 7 31
M V30 17 1 8 9
M V30 18 1 8 10
M V30 19 1 8 11
M V30 20 1 9 24
M V30 21 1 11 32
M V30 22 1 12 13
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 22
M V30 34 1 18 19
M V30 35 1 18 37
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 23 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,399.935492 | -69.274974 |
f6bedfd9a51ece4c8e681528643c5cadb6ec6e530738c09e8abbb84f5af59695 | [H]OP(O)(O)C([H])C([H])C([H])([H])N(OC([H])([H])C1C([H])C([H])C2C([H])C([H])C([H])C([H])C2C1[H])C(O[Li])C([H])([H])[H] | [XYZ]
41
Li1 P1 H17 C16 N1 O5
C 1.667 1.323 -2.276
C 2.328 0.201 -1.527
O 1.812 -0.299 -0.516
N 3.513 -0.241 -1.964
C 4.199 -1.452 -1.483
C 3.246 -2.620 -1.465
C 2.721 -3.072 -0.335
P 1.403 -4.334 -0.146
O 0.806 -4.697 -1.453
O 1.788 -5.365 0.850
O 0.348 -3.187 0.641
O 4.005 0.303 -3.142
C 5.013 1.302 -2.921
C 6.333 0.713 -2.477
C 6.932 1.149 -1.276
C 8.131 0.628 -0.869
C 8.790 -0.361 -1.636
C 10.026 -0.923 -1.237
C 10.634 -1.884 -2.001
C 10.039 -2.325 -3.198
C 8.845 -1.797 -3.615
C 8.190 -0.806 -2.847
C 6.955 -0.245 -3.245
Li 1.248 -1.684 0.397
H 0.615 1.361 -1.993
H 1.757 1.185 -3.352
H 2.130 2.272 -2.005
H 4.589 -1.252 -0.477
H 5.036 -1.628 -2.161
H 3.002 -3.053 -2.431
H 3.006 -2.577 0.606
H -0.496 -3.587 0.871
H 4.650 2.038 -2.193
H 5.119 1.791 -3.895
H 6.434 1.905 -0.678
H 8.586 0.965 0.057
H 10.486 -0.581 -0.315
H 11.579 -2.314 -1.689
H 10.535 -3.090 -3.785
H 8.387 -2.133 -4.540
H 6.497 -0.578 -4.172[\XYZ] | [V2000]
ChemNLP 3D
41 42 0 0 0 0 0 0 0 0999 V2000
1.6667 1.3225 -2.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 0.2006 -1.5265 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8120 -0.2989 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -0.2412 -1.9641 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 -1.4523 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.6198 -1.4653 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7206 -3.0724 -0.3354 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4033 -4.3340 -0.1455 P 0 0 0 0 0 4 0 0 0 0 0 0
0.8055 -4.6966 -1.4527 O 0 0 0 0 0 1 0 0 0 0 0 0
1.7879 -5.3649 0.8502 O 0 0 0 0 0 1 0 0 0 0 0 0
0.3480 -3.1868 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 0.3028 -3.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 1.3020 -2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3335 0.7125 -2.4774 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9316 1.1487 -1.2765 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1314 0.6277 -0.8685 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7903 -0.3610 -1.6362 C 0 0 0 0 0 3 0 0 0 0 0 0
10.0262 -0.9227 -1.2367 C 0 0 0 0 0 3 0 0 0 0 0 0
10.6339 -1.8841 -2.0005 C 0 0 0 0 0 3 0 0 0 0 0 0
10.0387 -2.3253 -3.1983 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8453 -1.7974 -3.6153 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1898 -0.8055 -2.8466 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9548 -0.2447 -3.2451 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2480 -1.6840 0.3974 Li 0 0 0 0 0 1 0 0 0 0 0 0
0.6150 1.3607 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 1.1850 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 2.2721 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5894 -1.2519 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0356 -1.6280 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 -3.0530 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -2.5766 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 -3.5873 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 2.0381 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1192 1.7907 -3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 1.9050 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5864 0.9655 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4857 -0.5808 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5790 -2.3137 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5345 -3.0900 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3866 -2.1327 -4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4970 -0.5780 -4.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
3 24 1 0
4 5 1 0
4 12 1 0
5 6 1 0
5 28 1 0
5 29 1 0
6 7 1 0
6 30 1 0
7 8 1 0
7 31 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 32 1 0
12 13 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 22 1 0
18 19 1 0
18 37 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
23 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.666698 1.322520 -2.276086 0
M V30 2 C 2.327946 0.200560 -1.526532 0 VAL=3
M V30 3 O 1.812044 -0.298947 -0.515963 0
M V30 4 N 3.513209 -0.241186 -1.964081 0
M V30 5 C 4.198809 -1.452254 -1.483011 0
M V30 6 C 3.246262 -2.619813 -1.465287 0 VAL=3
M V30 7 C 2.720614 -3.072420 -0.335394 0 VAL=3
M V30 8 P 1.403332 -4.334041 -0.145501 0 VAL=4
M V30 9 O 0.805502 -4.696616 -1.452678 0 VAL=1
M V30 10 O 1.787902 -5.364863 0.850170 0 VAL=1
M V30 11 O 0.348013 -3.186750 0.640807 0
M V30 12 O 4.005375 0.302794 -3.142486 0
M V30 13 C 5.013402 1.301980 -2.921036 0
M V30 14 C 6.333457 0.712522 -2.477354 0 VAL=3
M V30 15 C 6.931646 1.148712 -1.276475 0 VAL=3
M V30 16 C 8.131413 0.627663 -0.868536 0 VAL=3
M V30 17 C 8.790295 -0.360978 -1.636201 0 VAL=3
M V30 18 C 10.026243 -0.922740 -1.236721 0 VAL=3
M V30 19 C 10.633852 -1.884058 -2.000501 0 VAL=3
M V30 20 C 10.038710 -2.325314 -3.198270 0 VAL=3
M V30 21 C 8.845307 -1.797438 -3.615298 0 VAL=3
M V30 22 C 8.189776 -0.805535 -2.846588 0 VAL=3
M V30 23 C 6.954786 -0.244680 -3.245150 0 VAL=3
M V30 24 Li 1.248004 -1.683988 0.397389 0 VAL=1
M V30 25 H 0.615038 1.360651 -1.993056 0
M V30 26 H 1.757273 1.185018 -3.351920 0
M V30 27 H 2.129538 2.272066 -2.004946 0
M V30 28 H 4.589442 -1.251916 -0.476951 0
M V30 29 H 5.035616 -1.628046 -2.161475 0
M V30 30 H 3.001974 -3.052965 -2.431478 0
M V30 31 H 3.006006 -2.576583 0.605576 0
M V30 32 H -0.496334 -3.587324 0.871167 0
M V30 33 H 4.650471 2.038071 -2.192975 0
M V30 34 H 5.119161 1.790742 -3.895256 0
M V30 35 H 6.434163 1.905045 -0.678155 0
M V30 36 H 8.586365 0.965473 0.056767 0
M V30 37 H 10.485741 -0.580838 -0.315324 0
M V30 38 H 11.578999 -2.313703 -1.688867 0
M V30 39 H 10.534501 -3.089972 -3.785494 0
M V30 40 H 8.386592 -2.132683 -4.539635 0
M V30 41 H 6.497006 -0.577987 -4.171520 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 3 24
M V30 8 1 4 5
M V30 9 1 4 12
M V30 10 1 5 6
M V30 11 1 5 28
M V30 12 1 5 29
M V30 13 1 6 7
M V30 14 1 6 30
M V30 15 1 7 8
M V30 16 1 7 31
M V30 17 1 8 9
M V30 18 1 8 10
M V30 19 1 8 11
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 13 14
M V30 23 1 13 33
M V30 24 1 13 34
M V30 25 1 14 15
M V30 26 1 14 23
M V30 27 1 15 16
M V30 28 1 15 35
M V30 29 1 16 17
M V30 30 1 16 36
M V30 31 1 17 18
M V30 32 1 17 22
M V30 33 1 18 19
M V30 34 1 18 37
M V30 35 1 19 20
M V30 36 1 19 38
M V30 37 1 20 21
M V30 38 1 20 39
M V30 39 1 21 22
M V30 40 1 21 40
M V30 41 1 22 23
M V30 42 1 23 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,399.916184 | -69.295083 |
4939ec3fd2e630c76ac46a4fec8430da5921f5bba67dd90cfcfc467d42a7ec38 | [H]OP(O)(O)C([H])C([H])C([H])([H])N(OC([H])([H])C1C([H])C([H])C2C([H])C([H])C([H])C([H])C2C1[H])C(O)C([H])([H])[H].[Li] | [XYZ]
41
Li1 P1 H17 C16 N1 O5
C 2.036 1.125 -2.853
C 3.182 0.970 -3.827
O 3.685 1.914 -4.401
N 3.639 -0.309 -3.948
C 2.954 -1.535 -3.541
C 3.219 -1.859 -2.096
C 2.373 -2.473 -1.280
P 2.850 -2.926 0.425
O 1.734 -3.566 1.154
O 4.227 -3.536 0.382
O 3.211 -1.387 1.074
O 4.594 -0.543 -4.953
C 5.894 -0.061 -4.615
C 6.413 -0.716 -3.355
C 6.821 -2.069 -3.397
C 7.239 -2.709 -2.262
C 7.248 -2.037 -1.014
C 7.666 -2.672 0.182
C 7.647 -1.996 1.378
C 7.232 -0.646 1.428
C 6.844 0.004 0.281
C 6.834 -0.674 -0.965
C 6.430 -0.035 -2.164
Li 5.001 -1.940 0.624
H 1.943 2.178 -2.590
H 2.194 0.532 -1.953
H 1.107 0.806 -3.328
H 3.355 -2.335 -4.173
H 1.880 -1.449 -3.741
H 4.217 -1.575 -1.747
H 1.384 -2.762 -1.622
H 2.474 -0.914 1.468
H 5.877 1.032 -4.514
H 6.512 -0.328 -5.479
H 6.800 -2.596 -4.345
H 7.560 -3.744 -2.301
H 8.039 -3.692 0.133
H 8.000 -2.477 2.286
H 7.277 -0.110 2.371
H 6.587 1.059 0.307
H 6.123 1.006 -2.121[\XYZ] | [V2000]
ChemNLP 3D
41 41 0 0 0 0 0 0 0 0999 V2000
2.0356 1.1250 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.9701 -3.8274 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6855 1.9141 -4.4008 O 0 0 0 0 0 1 0 0 0 0 0 0
3.6393 -0.3093 -3.9479 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 -1.5345 -3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -1.8585 -2.0961 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3727 -2.4728 -1.2798 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8503 -2.9263 0.4253 P 0 0 0 0 0 4 0 0 0 0 0 0
1.7340 -3.5657 1.1538 O 0 0 0 0 0 1 0 0 0 0 0 0
4.2271 -3.5357 0.3823 O 0 0 0 0 0 1 0 0 0 0 0 0
3.2114 -1.3875 1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 -0.5428 -4.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8942 -0.0606 -4.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4128 -0.7164 -3.3555 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8211 -2.0685 -3.3967 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2385 -2.7088 -2.2618 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2482 -2.0374 -1.0141 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6657 -2.6722 0.1825 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6468 -1.9956 1.3783 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2319 -0.6463 1.4281 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8438 0.0042 0.2807 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8339 -0.6737 -0.9652 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4299 -0.0353 -2.1636 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0014 -1.9402 0.6243 Li 0 0 0 0 0 15 0 0 0 0 0 0
1.9431 2.1776 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 0.5323 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 0.8057 -3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -2.3345 -4.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -1.4495 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 -1.5753 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -2.7618 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 -0.9138 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 1.0321 -4.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5124 -0.3280 -5.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7999 -2.5961 -4.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5595 -3.7442 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0389 -3.6918 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0002 -2.4769 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2770 -0.1100 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5865 1.0592 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1226 1.0057 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 12 1 0
5 6 1 0
5 28 1 0
5 29 1 0
6 7 1 0
6 30 1 0
7 8 1 0
7 31 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 32 1 0
12 13 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 22 1 0
18 19 1 0
18 37 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
23 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.035569 1.124994 -2.852595 0
M V30 2 C 3.182263 0.970063 -3.827394 0 VAL=3
M V30 3 O 3.685455 1.914076 -4.400818 0 VAL=1
M V30 4 N 3.639263 -0.309260 -3.947892 0
M V30 5 C 2.953814 -1.534521 -3.541350 0
M V30 6 C 3.218767 -1.858525 -2.096085 0 VAL=3
M V30 7 C 2.372670 -2.472833 -1.279804 0 VAL=3
M V30 8 P 2.850285 -2.926299 0.425342 0 VAL=4
M V30 9 O 1.734013 -3.565703 1.153801 0 VAL=1
M V30 10 O 4.227055 -3.535690 0.382316 0 VAL=1
M V30 11 O 3.211367 -1.387498 1.074239 0
M V30 12 O 4.593885 -0.542842 -4.952633 0
M V30 13 C 5.894190 -0.060619 -4.614845 0
M V30 14 C 6.412815 -0.716388 -3.355500 0 VAL=3
M V30 15 C 6.821057 -2.068532 -3.396722 0 VAL=3
M V30 16 C 7.238518 -2.708779 -2.261812 0 VAL=3
M V30 17 C 7.248188 -2.037379 -1.014143 0 VAL=3
M V30 18 C 7.665720 -2.672207 0.182477 0 VAL=3
M V30 19 C 7.646841 -1.995574 1.378295 0 VAL=3
M V30 20 C 7.231884 -0.646312 1.428087 0 VAL=3
M V30 21 C 6.843753 0.004178 0.280745 0 VAL=3
M V30 22 C 6.833901 -0.673717 -0.965241 0 VAL=3
M V30 23 C 6.429891 -0.035314 -2.163592 0 VAL=3
M V30 24 Li 5.001434 -1.940187 0.624336 0 VAL=-1
M V30 25 H 1.943112 2.177592 -2.589736 0
M V30 26 H 2.193649 0.532311 -1.952960 0
M V30 27 H 1.107091 0.805655 -3.327726 0
M V30 28 H 3.354653 -2.334546 -4.173431 0
M V30 29 H 1.879688 -1.449465 -3.741486 0
M V30 30 H 4.216513 -1.575288 -1.747360 0
M V30 31 H 1.383910 -2.761763 -1.622485 0
M V30 32 H 2.473525 -0.913824 1.468204 0
M V30 33 H 5.877362 1.032104 -4.514226 0
M V30 34 H 6.512446 -0.327976 -5.478680 0
M V30 35 H 6.799887 -2.596052 -4.344529 0
M V30 36 H 7.559507 -3.744203 -2.301239 0
M V30 37 H 8.038891 -3.691752 0.133132 0
M V30 38 H 8.000212 -2.476930 2.285646 0
M V30 39 H 7.276997 -0.110028 2.371484 0
M V30 40 H 6.586522 1.059242 0.306836 0
M V30 41 H 6.122642 1.005706 -2.121341 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 12
M V30 9 1 5 6
M V30 10 1 5 28
M V30 11 1 5 29
M V30 12 1 6 7
M V30 13 1 6 30
M V30 14 1 7 8
M V30 15 1 7 31
M V30 16 1 8 9
M V30 17 1 8 10
M V30 18 1 8 11
M V30 19 1 11 32
M V30 20 1 12 13
M V30 21 1 13 14
M V30 22 1 13 33
M V30 23 1 13 34
M V30 24 1 14 15
M V30 25 1 14 23
M V30 26 1 15 16
M V30 27 1 15 35
M V30 28 1 16 17
M V30 29 1 16 36
M V30 30 1 17 18
M V30 31 1 17 22
M V30 32 1 18 19
M V30 33 1 18 37
M V30 34 1 19 20
M V30 35 1 19 38
M V30 36 1 20 21
M V30 37 1 20 39
M V30 38 1 21 22
M V30 39 1 21 40
M V30 40 1 22 23
M V30 41 1 23 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,399.940051 | -69.29258 |
65e893e5ab5775275af17b602ae51b8bc8dc3668b5c824987d738c7837ba251d | [H]OP(O)(O[Li])C([H])C([H])C([H])([H])N(OC([H])([H])C1C([H])C([H])C2C([H])C([H])C([H])C([H])C2C1[H])C(O)C([H])([H])[H] | [XYZ]
41
Li1 P1 H17 C16 N1 O5
C 1.207 -0.079 -4.215
C 2.626 0.417 -4.383
O 2.893 1.569 -4.645
N 3.577 -0.565 -4.283
C 3.426 -1.839 -3.590
C 3.213 -1.651 -2.109
C 2.833 -2.577 -1.243
P 2.799 -2.260 0.567
O 3.820 -3.111 1.230
O 2.872 -0.754 0.750
O 1.278 -2.690 0.970
O 4.904 -0.153 -4.443
C 5.429 0.697 -3.425
C 6.092 -0.073 -2.302
C 5.956 0.358 -0.963
C 6.579 -0.307 0.065
C 7.357 -1.461 -0.195
C 7.992 -2.189 0.839
C 8.731 -3.306 0.549
C 8.872 -3.742 -0.782
C 8.272 -3.057 -1.805
C 7.498 -1.902 -1.540
C 6.864 -1.177 -2.574
Li 3.881 0.179 -0.212
H 0.529 0.766 -4.321
H 1.061 -0.530 -3.233
H 0.972 -0.820 -4.979
H 4.339 -2.412 -3.779
H 2.593 -2.387 -4.044
H 3.417 -0.625 -1.757
H 2.623 -3.588 -1.582
H 1.043 -3.515 1.394
H 4.651 1.368 -3.034
H 6.179 1.314 -3.938
H 5.368 1.263 -0.744
H 6.509 0.071 1.084
H 7.878 -1.855 1.864
H 9.215 -3.863 1.344
H 9.464 -4.627 -0.991
H 8.379 -3.391 -2.831
H 6.989 -1.506 -3.601[\XYZ] | [V2000]
ChemNLP 3D
41 42 0 0 0 0 0 0 0 0999 V2000
1.2070 -0.0792 -4.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 0.4166 -4.3827 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8928 1.5694 -4.6453 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5771 -0.5649 -4.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -1.8391 -3.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -1.6508 -2.1089 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8329 -2.5772 -1.2433 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7993 -2.2604 0.5669 P 0 0 0 0 0 4 0 0 0 0 0 0
3.8198 -3.1113 1.2297 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8722 -0.7543 0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2776 -2.6904 0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9041 -0.1532 -4.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 0.6966 -3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0920 -0.0728 -2.3023 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9563 0.3579 -0.9629 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5793 -0.3075 0.0647 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3570 -1.4607 -0.1947 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9923 -2.1887 0.8385 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7311 -3.3056 0.5493 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8723 -3.7424 -0.7821 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2719 -3.0572 -1.8051 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4984 -1.9019 -1.5403 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8641 -1.1770 -2.5741 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8813 0.1793 -0.2120 Li 0 0 0 0 0 1 0 0 0 0 0 0
0.5289 0.7657 -4.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 -0.5300 -3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -0.8202 -4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3392 -2.4124 -3.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -2.3875 -4.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 -0.6247 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 -3.5877 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0431 -3.5152 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 1.3677 -3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1787 1.3136 -3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 1.2630 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5094 0.0713 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8782 -1.8546 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2145 -3.8628 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4641 -4.6269 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3792 -3.3912 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9887 -1.5058 -3.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 12 1 0
5 6 1 0
5 28 1 0
5 29 1 0
6 7 1 0
6 30 1 0
7 8 1 0
7 31 1 0
8 9 1 0
8 10 1 0
8 11 1 0
10 24 1 0
11 32 1 0
12 13 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 22 1 0
18 19 1 0
18 37 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
23 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.207025 -0.079206 -4.215103 0
M V30 2 C 2.626066 0.416579 -4.382724 0 VAL=3
M V30 3 O 2.892783 1.569381 -4.645265 0 VAL=1
M V30 4 N 3.577139 -0.564924 -4.282554 0
M V30 5 C 3.425583 -1.839131 -3.589895 0
M V30 6 C 3.213228 -1.650777 -2.108919 0 VAL=3
M V30 7 C 2.832931 -2.577204 -1.243260 0 VAL=3
M V30 8 P 2.799289 -2.260435 0.566927 0 VAL=4
M V30 9 O 3.819808 -3.111292 1.229659 0 VAL=1
M V30 10 O 2.872180 -0.754346 0.749594 0
M V30 11 O 1.277558 -2.690365 0.969584 0
M V30 12 O 4.904122 -0.153229 -4.442539 0
M V30 13 C 5.429080 0.696645 -3.425375 0
M V30 14 C 6.092004 -0.072838 -2.302343 0 VAL=3
M V30 15 C 5.956255 0.357897 -0.962878 0 VAL=3
M V30 16 C 6.579285 -0.307456 0.064688 0 VAL=3
M V30 17 C 7.356982 -1.460717 -0.194663 0 VAL=3
M V30 18 C 7.992269 -2.188733 0.838530 0 VAL=3
M V30 19 C 8.731060 -3.305607 0.549301 0 VAL=3
M V30 20 C 8.872343 -3.742351 -0.782086 0 VAL=3
M V30 21 C 8.271855 -3.057168 -1.805103 0 VAL=3
M V30 22 C 7.498396 -1.901884 -1.540266 0 VAL=3
M V30 23 C 6.864066 -1.176997 -2.574144 0 VAL=3
M V30 24 Li 3.881291 0.179289 -0.211951 0 VAL=1
M V30 25 H 0.528869 0.765739 -4.321226 0
M V30 26 H 1.061371 -0.529952 -3.233110 0
M V30 27 H 0.972460 -0.820227 -4.979114 0
M V30 28 H 4.339237 -2.412393 -3.779077 0
M V30 29 H 2.593426 -2.387481 -4.043531 0
M V30 30 H 3.416583 -0.624735 -1.757400 0
M V30 31 H 2.623154 -3.587719 -1.582213 0
M V30 32 H 1.043099 -3.515175 1.393846 0
M V30 33 H 4.650779 1.367737 -3.033865 0
M V30 34 H 6.178697 1.313636 -3.938498 0
M V30 35 H 5.368001 1.263017 -0.743833 0
M V30 36 H 6.509372 0.071276 1.084143 0
M V30 37 H 7.878213 -1.854616 1.864084 0
M V30 38 H 9.214531 -3.862760 1.344280 0
M V30 39 H 9.464113 -4.626891 -0.991208 0
M V30 40 H 8.379239 -3.391187 -2.831452 0
M V30 41 H 6.988747 -1.505815 -3.600972 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 12
M V30 9 1 5 6
M V30 10 1 5 28
M V30 11 1 5 29
M V30 12 1 6 7
M V30 13 1 6 30
M V30 14 1 7 8
M V30 15 1 7 31
M V30 16 1 8 9
M V30 17 1 8 10
M V30 18 1 8 11
M V30 19 1 10 24
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 13 14
M V30 23 1 13 33
M V30 24 1 13 34
M V30 25 1 14 15
M V30 26 1 14 23
M V30 27 1 15 16
M V30 28 1 15 35
M V30 29 1 16 17
M V30 30 1 16 36
M V30 31 1 17 18
M V30 32 1 17 22
M V30 33 1 18 19
M V30 34 1 18 37
M V30 35 1 19 20
M V30 36 1 19 38
M V30 37 1 20 21
M V30 38 1 20 39
M V30 39 1 21 22
M V30 40 1 21 40
M V30 41 1 22 23
M V30 42 1 23 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,399.909715 | -69.321422 |
edecb27ca790b413ea535e650b37e06b92c9af5064ac90e2e591193f72e8dbe5 | [H]OP(O)(O)C([H])C([H])C([H])([H])N(OC([H])([H])C1C([H])C([H])C2C([H])C([H])C([H])C([H])C2C1[H])C(O[Li])C([H])([H])[H] | [XYZ]
41
Li1 P1 H17 C16 N1 O5
C 3.260 2.583 -3.753
C 3.237 1.090 -3.849
O 2.761 0.536 -4.883
N 3.678 0.341 -2.857
C 3.587 -1.126 -2.799
C 3.276 -1.648 -1.419
C 2.571 -1.021 -0.490
P 2.429 -1.696 1.220
O 2.339 -3.187 1.157
O 3.479 -1.020 2.034
O 0.960 -1.050 1.665
O 4.209 0.987 -1.759
C 5.647 1.007 -1.724
C 6.258 -0.339 -1.413
C 5.993 -0.955 -0.170
C 6.546 -2.170 0.131
C 7.398 -2.829 -0.786
C 7.988 -4.082 -0.498
C 8.812 -4.691 -1.408
C 9.081 -4.079 -2.647
C 8.524 -2.866 -2.957
C 7.672 -2.211 -2.036
C 7.081 -0.957 -2.324
Li 2.185 -0.291 -6.176
H 3.550 3.003 -4.717
H 3.925 2.946 -2.975
H 2.248 2.926 -3.527
H 4.533 -1.545 -3.164
H 2.790 -1.413 -3.505
H 3.694 -2.634 -1.237
H 2.161 -0.036 -0.689
H 0.157 -1.566 1.600
H 5.873 1.721 -0.925
H 6.029 1.402 -2.675
H 5.343 -0.464 0.546
H 6.331 -2.641 1.084
H 7.778 -4.554 0.456
H 9.266 -5.649 -1.180
H 9.734 -4.577 -3.355
H 8.728 -2.394 -3.912
H 7.297 -0.484 -3.278[\XYZ] | [V2000]
ChemNLP 3D
41 42 0 0 0 0 0 0 0 0999 V2000
3.2597 2.5834 -3.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 1.0898 -3.8495 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7611 0.5361 -4.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 0.3411 -2.8571 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 -1.1261 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 -1.6476 -1.4190 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5713 -1.0208 -0.4902 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4294 -1.6961 1.2202 P 0 0 0 0 0 4 0 0 0 0 0 0
2.3386 -3.1869 1.1572 O 0 0 0 0 0 1 0 0 0 0 0 0
3.4793 -1.0204 2.0342 O 0 0 0 0 0 1 0 0 0 0 0 0
0.9598 -1.0497 1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 0.9867 -1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 1.0066 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -0.3394 -1.4134 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9934 -0.9546 -0.1700 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5458 -2.1696 0.1314 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3977 -2.8291 -0.7857 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9881 -4.0822 -0.4981 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8123 -4.6913 -1.4078 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0810 -4.0793 -2.6471 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5239 -2.8661 -2.9567 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6721 -2.2105 -2.0361 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0810 -0.9573 -2.3243 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1849 -0.2914 -6.1759 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.5495 3.0031 -4.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 2.9462 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 2.9264 -3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5327 -1.5454 -3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -1.4133 -3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 -2.6337 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -0.0363 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 -1.5657 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 1.7212 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0292 1.4023 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3427 -0.4642 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3310 -2.6409 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7784 -4.5542 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2663 -5.6492 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7342 -4.5772 -3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7282 -2.3944 -3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 -0.4844 -3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
3 24 1 0
4 5 1 0
4 12 1 0
5 6 1 0
5 28 1 0
5 29 1 0
6 7 1 0
6 30 1 0
7 8 1 0
7 31 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 32 1 0
12 13 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 22 1 0
18 19 1 0
18 37 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
23 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.259719 2.583392 -3.752621 0
M V30 2 C 3.237192 1.089751 -3.849461 0 VAL=3
M V30 3 O 2.761058 0.536057 -4.883163 0
M V30 4 N 3.678249 0.341094 -2.857064 0
M V30 5 C 3.586864 -1.126134 -2.798969 0
M V30 6 C 3.276458 -1.647584 -1.419025 0 VAL=3
M V30 7 C 2.571290 -1.020771 -0.490238 0 VAL=3
M V30 8 P 2.429369 -1.696058 1.220158 0 VAL=4
M V30 9 O 2.338559 -3.186948 1.157158 0 VAL=1
M V30 10 O 3.479343 -1.020446 2.034229 0 VAL=1
M V30 11 O 0.959760 -1.049676 1.664935 0
M V30 12 O 4.208628 0.986722 -1.758678 0
M V30 13 C 5.647487 1.006601 -1.724389 0
M V30 14 C 6.258358 -0.339364 -1.413389 0 VAL=3
M V30 15 C 5.993399 -0.954589 -0.169999 0 VAL=3
M V30 16 C 6.545845 -2.169594 0.131373 0 VAL=3
M V30 17 C 7.397670 -2.829132 -0.785709 0 VAL=3
M V30 18 C 7.988088 -4.082226 -0.498124 0 VAL=3
M V30 19 C 8.812319 -4.691262 -1.407779 0 VAL=3
M V30 20 C 9.081043 -4.079298 -2.647118 0 VAL=3
M V30 21 C 8.523862 -2.866119 -2.956659 0 VAL=3
M V30 22 C 7.672104 -2.210536 -2.036080 0 VAL=3
M V30 23 C 7.081001 -0.957335 -2.324285 0 VAL=3
M V30 24 Li 2.184933 -0.291412 -6.175888 0 VAL=1
M V30 25 H 3.549503 3.003071 -4.717161 0
M V30 26 H 3.925284 2.946246 -2.974781 0
M V30 27 H 2.247674 2.926422 -3.526601 0
M V30 28 H 4.532677 -1.545362 -3.163637 0
M V30 29 H 2.790269 -1.413301 -3.504633 0
M V30 30 H 3.694073 -2.633740 -1.236997 0
M V30 31 H 2.160758 -0.036280 -0.688629 0
M V30 32 H 0.157349 -1.565657 1.599905 0
M V30 33 H 5.872639 1.721179 -0.925303 0
M V30 34 H 6.029245 1.402292 -2.675440 0
M V30 35 H 5.342723 -0.464174 0.546174 0
M V30 36 H 6.330955 -2.640933 1.084137 0
M V30 37 H 7.778446 -4.554158 0.455962 0
M V30 38 H 9.266335 -5.649176 -1.179597 0
M V30 39 H 9.734231 -4.577169 -3.354968 0
M V30 40 H 8.728183 -2.394421 -3.912351 0
M V30 41 H 7.297330 -0.484381 -3.278263 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 3 24
M V30 8 1 4 5
M V30 9 1 4 12
M V30 10 1 5 6
M V30 11 1 5 28
M V30 12 1 5 29
M V30 13 1 6 7
M V30 14 1 6 30
M V30 15 1 7 8
M V30 16 1 7 31
M V30 17 1 8 9
M V30 18 1 8 10
M V30 19 1 8 11
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 13 14
M V30 23 1 13 33
M V30 24 1 13 34
M V30 25 1 14 15
M V30 26 1 14 23
M V30 27 1 15 16
M V30 28 1 15 35
M V30 29 1 16 17
M V30 30 1 16 36
M V30 31 1 17 18
M V30 32 1 17 22
M V30 33 1 18 19
M V30 34 1 18 37
M V30 35 1 19 20
M V30 36 1 19 38
M V30 37 1 20 21
M V30 38 1 20 39
M V30 39 1 21 22
M V30 40 1 21 40
M V30 41 1 22 23
M V30 42 1 23 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,399.854953 | -69.171451 |
f0f7e72d9f67f11667799fc53730b75a341130ec603a35ff2957d144c3ea94c1 | [H]OC([H])([H])C([H])([H])C1C([H])C([H])C(OS23(O)O[Li]2O3)C([H])C1[H] | [XYZ]
24
Li1 H9 C8 S1 O5
O 1.177 -0.528 -0.173
S 2.612 -0.184 -0.034
O 3.226 0.467 -1.157
O 2.651 0.633 1.235
O 3.243 -1.566 0.292
C 4.558 -1.643 0.523
C 5.423 -0.557 0.619
C 6.765 -0.759 0.885
C 7.277 -2.038 1.066
C 8.730 -2.232 1.399
C 9.048 -1.662 2.784
O 8.896 -0.262 2.804
C 6.407 -3.119 0.983
C 5.065 -2.929 0.712
Li 1.021 0.275 1.318
H 5.039 0.449 0.478
H 7.435 0.092 0.965
H 9.351 -1.704 0.672
H 8.976 -3.294 1.375
H 10.062 -1.964 3.072
H 8.337 -2.056 3.514
H 9.528 0.112 2.185
H 6.793 -4.123 1.128
H 4.388 -3.775 0.644[\XYZ] | [V2000]
ChemNLP 3D
24 26 0 0 0 0 0 0 0 0999 V2000
1.1772 -0.5277 -0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 -0.1838 -0.0339 S 0 0 0 0 0 5 0 0 0 0 0 0
3.2259 0.4674 -1.1574 O 0 0 0 0 0 1 0 0 0 0 0 0
2.6506 0.6328 1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 -1.5655 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 -1.6430 0.5234 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4227 -0.5568 0.6187 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7655 -0.7586 0.8849 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2766 -2.0383 1.0661 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7302 -2.2320 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0482 -1.6624 2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8962 -0.2621 2.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4073 -3.1192 0.9826 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0648 -2.9292 0.7123 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0211 0.2752 1.3180 Li 0 0 0 0 0 3 0 0 0 0 0 0
5.0389 0.4488 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4346 0.0919 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3509 -1.7042 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9759 -3.2941 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0623 -1.9643 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3374 -2.0556 3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5282 0.1119 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7928 -4.1232 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 -3.7746 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 15 1 0
2 3 1 0
2 4 1 0
2 5 1 0
2 15 1 0
4 15 1 0
5 6 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 18 1 0
10 19 1 0
11 12 1 0
11 20 1 0
11 21 1 0
12 22 1 0
13 14 1 0
13 23 1 0
14 24 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.177207 -0.527709 -0.173138 0
M V30 2 S 2.612134 -0.183754 -0.033872 0 VAL=5
M V30 3 O 3.225867 0.467375 -1.157359 0 VAL=1
M V30 4 O 2.650572 0.632782 1.235076 0
M V30 5 O 3.243181 -1.565526 0.291591 0
M V30 6 C 4.558162 -1.643031 0.523435 0 VAL=3
M V30 7 C 5.422681 -0.556840 0.618660 0 VAL=3
M V30 8 C 6.765472 -0.758631 0.884856 0 VAL=3
M V30 9 C 7.276555 -2.038324 1.066130 0 VAL=3
M V30 10 C 8.730208 -2.232038 1.399120 0
M V30 11 C 9.048222 -1.662425 2.783777 0
M V30 12 O 8.896243 -0.262108 2.804145 0
M V30 13 C 6.407305 -3.119172 0.982604 0 VAL=3
M V30 14 C 5.064828 -2.929224 0.712264 0 VAL=3
M V30 15 Li 1.021071 0.275218 1.317963 0 VAL=3
M V30 16 H 5.038871 0.448792 0.478392 0
M V30 17 H 7.434639 0.091916 0.965422 0
M V30 18 H 9.350893 -1.704177 0.672042 0
M V30 19 H 8.975854 -3.294111 1.374667 0
M V30 20 H 10.062319 -1.964344 3.071797 0
M V30 21 H 8.337390 -2.055558 3.514436 0
M V30 22 H 9.528152 0.111907 2.185316 0
M V30 23 H 6.792833 -4.123210 1.127880 0
M V30 24 H 4.388341 -3.774609 0.644096 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 15
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 5
M V30 6 1 2 15
M V30 7 1 4 15
M V30 8 1 5 6
M V30 9 1 6 7
M V30 10 1 6 14
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 13
M V30 17 1 10 11
M V30 18 1 10 18
M V30 19 1 10 19
M V30 20 1 11 12
M V30 21 1 11 20
M V30 22 1 11 21
M V30 23 1 12 22
M V30 24 1 13 14
M V30 25 1 13 23
M V30 26 1 14 24
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,092.257871 | -47.088594 |
78b7a6a067a14595c395b4d9d60e16ae8d7390a40a16e2eac9baf4177f0319a0 | [H]OC([H])([H])C([H])([H])C1C([H])C([H])C(OS23(O)O[Li]2O3)C([H])C1[H] | [XYZ]
24
Li1 H9 C8 S1 O5
O 2.164 -1.723 0.886
S 2.268 -0.574 -0.080
O 1.174 -0.383 -0.966
O 2.594 0.565 0.848
O 3.549 -0.830 -0.932
C 4.621 -1.017 -0.104
C 4.924 -2.288 0.352
C 5.988 -2.471 1.217
C 6.743 -1.388 1.645
C 7.913 -1.588 2.563
C 9.200 -1.730 1.752
O 10.308 -1.980 2.584
C 6.429 -0.118 1.179
C 5.367 0.071 0.313
Li 2.857 -0.650 1.999
H 4.311 -3.129 0.039
H 6.225 -3.465 1.583
H 7.773 -2.490 3.160
H 8.019 -0.727 3.227
H 9.339 -0.822 1.149
H 9.120 -2.595 1.088
H 10.366 -1.265 3.223
H 7.014 0.733 1.515
H 5.099 1.066 -0.030[\XYZ] | [V2000]
ChemNLP 3D
24 26 0 0 0 0 0 0 0 0999 V2000
2.1636 -1.7227 0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 -0.5741 -0.0803 S 0 0 0 0 0 5 0 0 0 0 0 0
1.1740 -0.3828 -0.9663 O 0 0 0 0 0 1 0 0 0 0 0 0
2.5944 0.5646 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -0.8297 -0.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 -1.0175 -0.1037 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9238 -2.2881 0.3518 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9877 -2.4707 1.2172 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7430 -1.3877 1.6449 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9133 -1.5876 2.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2005 -1.7298 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3084 -1.9799 2.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -0.1180 1.1788 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3669 0.0706 0.3129 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8569 -0.6500 1.9994 Li 0 0 0 0 0 3 0 0 0 0 0 0
4.3108 -3.1286 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2252 -3.4654 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7732 -2.4901 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0193 -0.7274 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3387 -0.8223 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1203 -2.5946 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3656 -1.2649 3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0137 0.7333 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 1.0657 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 15 1 0
2 3 1 0
2 4 1 0
2 5 1 0
2 15 1 0
4 15 1 0
5 6 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 18 1 0
10 19 1 0
11 12 1 0
11 20 1 0
11 21 1 0
12 22 1 0
13 14 1 0
13 23 1 0
14 24 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.163551 -1.722697 0.886241 0
M V30 2 S 2.268354 -0.574117 -0.080276 0 VAL=5
M V30 3 O 1.174023 -0.382816 -0.966336 0 VAL=1
M V30 4 O 2.594350 0.564612 0.847858 0
M V30 5 O 3.549235 -0.829740 -0.931920 0
M V30 6 C 4.620704 -1.017491 -0.103699 0 VAL=3
M V30 7 C 4.923778 -2.288071 0.351773 0 VAL=3
M V30 8 C 5.987713 -2.470714 1.217210 0 VAL=3
M V30 9 C 6.743035 -1.387687 1.644888 0 VAL=3
M V30 10 C 7.913298 -1.587583 2.562991 0
M V30 11 C 9.200480 -1.729759 1.751733 0
M V30 12 O 10.308414 -1.979946 2.583693 0
M V30 13 C 6.428943 -0.117993 1.178795 0 VAL=3
M V30 14 C 5.366928 0.070590 0.312943 0 VAL=3
M V30 15 Li 2.856901 -0.649994 1.999357 0 VAL=3
M V30 16 H 4.310808 -3.128584 0.039116 0
M V30 17 H 6.225204 -3.465403 1.583267 0
M V30 18 H 7.773231 -2.490130 3.160245 0
M V30 19 H 8.019251 -0.727414 3.227138 0
M V30 20 H 9.338749 -0.822300 1.148657 0
M V30 21 H 9.120270 -2.594647 1.088360 0
M V30 22 H 10.365596 -1.264911 3.222710 0
M V30 23 H 7.013731 0.733272 1.515126 0
M V30 24 H 5.098748 1.065748 -0.030138 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 15
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 5
M V30 6 1 2 15
M V30 7 1 4 15
M V30 8 1 5 6
M V30 9 1 6 7
M V30 10 1 6 14
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 13
M V30 17 1 10 11
M V30 18 1 10 18
M V30 19 1 10 19
M V30 20 1 11 12
M V30 21 1 11 20
M V30 22 1 11 21
M V30 23 1 12 22
M V30 24 1 13 14
M V30 25 1 13 23
M V30 26 1 14 24
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,092.26153 | -47.095237 |
fffdf622bc0c15a727edd1e4e39975f0c620530b6e1b95fa660201052e4ffc4d | [H]OC([H])([H])C([H])([H])C1C([H])C([H])C(OS(O)(O)O)C([H])C1[H].[Li] | [XYZ]
24
Li1 H9 C8 S1 O5
O 2.584 -1.968 1.113
S 2.285 -1.186 -0.086
O 2.425 -1.995 -1.305
O 1.048 -0.431 -0.034
O 3.392 -0.033 -0.177
C 4.625 -0.445 0.195
C 5.330 0.396 1.046
C 6.608 0.064 1.455
C 7.201 -1.116 1.021
C 8.555 -1.515 1.535
C 8.407 -2.255 2.865
O 9.661 -2.559 3.428
C 6.487 -1.959 0.180
C 5.210 -1.628 -0.239
Li 2.280 0.526 2.259
H 4.860 1.322 1.386
H 7.156 0.721 2.123
H 9.173 -0.630 1.697
H 9.051 -2.175 0.822
H 7.802 -3.157 2.703
H 7.901 -1.607 3.585
H 10.155 -3.078 2.787
H 6.941 -2.887 -0.153
H 4.649 -2.293 -0.888[\XYZ] | [V2000]
ChemNLP 3D
24 23 0 0 0 0 0 0 0 0999 V2000
2.5839 -1.9682 1.1131 O 0 0 0 0 0 1 0 0 0 0 0 0
2.2848 -1.1863 -0.0858 S 0 0 0 0 0 4 0 0 0 0 0 0
2.4250 -1.9950 -1.3049 O 0 0 0 0 0 1 0 0 0 0 0 0
1.0484 -0.4308 -0.0343 O 0 0 0 0 0 1 0 0 0 0 0 0
3.3921 -0.0327 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6251 -0.4449 0.1953 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3305 0.3964 1.0464 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6080 0.0637 1.4545 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2012 -1.1161 1.0208 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5548 -1.5146 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4071 -2.2552 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6612 -2.5590 3.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4874 -1.9589 0.1796 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2098 -1.6284 -0.2387 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2805 0.5265 2.2590 Li 0 0 0 0 0 15 0 0 0 0 0 0
4.8604 1.3222 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1556 0.7211 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1730 -0.6303 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0506 -2.1754 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8019 -3.1573 2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9015 -1.6072 3.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1549 -3.0776 2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -2.8871 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6488 -2.2929 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 18 1 0
10 19 1 0
11 12 1 0
11 20 1 0
11 21 1 0
12 22 1 0
13 14 1 0
13 23 1 0
14 24 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.583936 -1.968211 1.113083 0 VAL=1
M V30 2 S 2.284838 -1.186281 -0.085841 0 VAL=4
M V30 3 O 2.424989 -1.994974 -1.304942 0 VAL=1
M V30 4 O 1.048419 -0.430798 -0.034334 0 VAL=1
M V30 5 O 3.392096 -0.032662 -0.177175 0
M V30 6 C 4.625052 -0.444878 0.195301 0 VAL=3
M V30 7 C 5.330462 0.396367 1.046438 0 VAL=3
M V30 8 C 6.608005 0.063723 1.454516 0 VAL=3
M V30 9 C 7.201167 -1.116119 1.020832 0 VAL=3
M V30 10 C 8.554779 -1.514583 1.535200 0
M V30 11 C 8.407062 -2.255168 2.864590 0
M V30 12 O 9.661245 -2.559007 3.427712 0
M V30 13 C 6.487396 -1.958866 0.179552 0 VAL=3
M V30 14 C 5.209785 -1.628446 -0.238662 0 VAL=3
M V30 15 Li 2.280476 0.526497 2.258983 0 VAL=-1
M V30 16 H 4.860403 1.322181 1.386007 0
M V30 17 H 7.155625 0.721090 2.122543 0
M V30 18 H 9.172965 -0.630342 1.697434 0
M V30 19 H 9.050573 -2.175358 0.822359 0
M V30 20 H 7.801886 -3.157264 2.702886 0
M V30 21 H 7.901480 -1.607237 3.585454 0
M V30 22 H 10.154932 -3.077577 2.787290 0
M V30 23 H 6.941289 -2.887103 -0.153051 0
M V30 24 H 4.648763 -2.292852 -0.888267 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 2 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 1 6 14
M V30 8 1 7 8
M V30 9 1 7 16
M V30 10 1 8 9
M V30 11 1 8 17
M V30 12 1 9 10
M V30 13 1 9 13
M V30 14 1 10 11
M V30 15 1 10 18
M V30 16 1 10 19
M V30 17 1 11 12
M V30 18 1 11 20
M V30 19 1 11 21
M V30 20 1 12 22
M V30 21 1 13 14
M V30 22 1 13 23
M V30 23 1 14 24
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,092.22238 | -47.041092 |
5164b734f63e3462b6282a629ce46fb5b7b145ae44ce9c2e6fa8a496620e9dfd | [H]OC1O[K]23OC2(O3)C([H])([H])C([H])([H])C1([H])N([H])[H] | [XYZ]
19
K1 H8 C5 N1 O4
N 2.731 -0.124 2.366
C 3.363 0.185 1.094
C 4.082 -1.048 0.505
C 4.630 -0.828 -0.915
C 3.577 -1.371 -1.928
O 3.375 -2.605 -1.895
O 2.949 -0.544 -2.616
C 2.278 0.625 0.126
O 1.193 0.092 0.029
O 2.656 1.637 -0.636
K 1.176 -1.809 -1.495
H 3.395 -0.549 3.004
H 1.961 -0.773 2.219
H 4.079 1.004 1.234
H 3.360 -1.889 0.486
H 4.888 -1.322 1.191
H 5.558 -1.393 -1.042
H 4.835 0.231 -1.100
H 1.996 1.872 -1.319[\XYZ] | [V2000]
ChemNLP 3D
19 21 0 0 0 0 0 0 0 0999 V2000
2.7308 -0.1242 2.3664 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 0.1855 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0820 -1.0482 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -0.8282 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 -1.3712 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -2.6047 -1.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 -0.5437 -2.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 0.6254 0.1261 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1930 0.0916 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 1.6365 -0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -1.8093 -1.4951 K 0 0 0 0 0 4 0 0 0 0 0 0
3.3955 -0.5486 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 -0.7727 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 1.0037 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 -1.8886 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 -1.3220 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 -1.3932 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 0.2309 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 1.8717 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 12 1 0
1 13 1 0
2 3 1 0
2 8 1 0
2 14 1 0
3 4 1 0
3 15 1 0
3 16 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 7 1 0
5 11 1 0
6 11 1 0
7 11 1 0
8 9 1 0
8 10 1 0
9 11 1 0
10 19 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 21 0 0 0
M V30 BEGIN ATOM
M V30 1 N 2.730820 -0.124185 2.366370 0
M V30 2 C 3.362652 0.185481 1.093949 0
M V30 3 C 4.082045 -1.048239 0.505305 0
M V30 4 C 4.630318 -0.828161 -0.914957 0
M V30 5 C 3.576659 -1.371220 -1.928158 0
M V30 6 O 3.375057 -2.604737 -1.895339 0
M V30 7 O 2.949024 -0.543711 -2.616277 0
M V30 8 C 2.277545 0.625385 0.126144 0 VAL=3
M V30 9 O 1.192969 0.091647 0.029154 0
M V30 10 O 2.655633 1.636531 -0.636249 0
M V30 11 K 1.176494 -1.809339 -1.495051 0 VAL=4
M V30 12 H 3.395494 -0.548572 3.003552 0
M V30 13 H 1.961282 -0.772711 2.218512 0
M V30 14 H 4.078876 1.003735 1.234433 0
M V30 15 H 3.360385 -1.888628 0.486124 0
M V30 16 H 4.888263 -1.322020 1.190527 0
M V30 17 H 5.557510 -1.393246 -1.041962 0
M V30 18 H 4.835009 0.230877 -1.099501 0
M V30 19 H 1.996068 1.871713 -1.319177 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 12
M V30 3 1 1 13
M V30 4 1 2 3
M V30 5 1 2 8
M V30 6 1 2 14
M V30 7 1 3 4
M V30 8 1 3 15
M V30 9 1 3 16
M V30 10 1 4 5
M V30 11 1 4 17
M V30 12 1 4 18
M V30 13 1 5 6
M V30 14 1 5 7
M V30 15 1 5 11
M V30 16 1 6 11
M V30 17 1 7 11
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 9 11
M V30 21 1 10 19
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,151.09788 | -35.579037 |
330e028bff495be974d46fe6197347d58cbd2dcc34322cec5da7d09e593ffc26 | [H]C1([H])N2C3S[K]4OC(O[K]S34)C([H])(C2([H])[H])C([H])([H])C1([H])[H] | [XYZ]
23
K2 H9 C7 S2 N1 O2
O 2.242 -0.886 1.142
C 2.120 -0.556 -0.048
O 1.210 0.178 -0.513
C 3.155 -1.061 -1.106
C 4.092 -2.147 -0.563
C 5.165 -1.560 0.358
C 5.890 -0.409 -0.336
N 4.931 0.633 -0.714
C 4.566 1.576 0.232
S 5.299 1.585 1.737
S 3.534 2.836 -0.264
C 3.953 0.131 -1.680
K 2.520 1.248 2.029
K 1.097 2.290 -1.461
H 2.560 -1.476 -1.933
H 4.578 -2.654 -1.404
H 3.504 -2.892 -0.018
H 5.884 -2.336 0.634
H 4.704 -1.184 1.284
H 6.389 -0.757 -1.248
H 6.634 0.040 0.329
H 4.492 -0.178 -2.584
H 3.260 0.955 -1.948[\XYZ] | [V2000]
ChemNLP 3D
23 26 0 0 0 0 0 0 0 0999 V2000
2.2423 -0.8864 1.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 -0.5561 -0.0477 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2096 0.1778 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 -1.0607 -1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 -2.1469 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1647 -1.5605 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 -0.4090 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 0.6333 -0.7136 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 1.5760 0.2323 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2987 1.5846 1.7369 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 2.8360 -0.2645 S 0 0 0 0 0 3 0 0 0 0 0 0
3.9531 0.1313 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 1.2485 2.0289 K 0 0 0 0 0 3 0 0 0 0 0 0
1.0966 2.2895 -1.4606 K 0 0 0 0 0 2 0 0 0 0 0 0
2.5597 -1.4758 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 -2.6542 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5036 -2.8917 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8836 -2.3363 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -1.1843 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3889 -0.7566 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6340 0.0398 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 -0.1783 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 0.9546 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 1 0
2 3 1 0
2 4 1 0
3 14 1 0
4 5 1 0
4 12 1 0
4 15 1 0
5 6 1 0
5 16 1 0
5 17 1 0
6 7 1 0
6 18 1 0
6 19 1 0
7 8 1 0
7 20 1 0
7 21 1 0
8 9 1 0
8 12 1 0
9 10 1 0
9 11 1 0
10 13 1 0
11 13 1 0
11 14 1 0
12 22 1 0
12 23 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 26 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.242318 -0.886355 1.141735 0
M V30 2 C 2.119901 -0.556095 -0.047712 0 VAL=3
M V30 3 O 1.209553 0.177840 -0.512995 0
M V30 4 C 3.154857 -1.060656 -1.106296 0
M V30 5 C 4.092288 -2.146854 -0.563036 0
M V30 6 C 5.164742 -1.560473 0.357795 0
M V30 7 C 5.889647 -0.408967 -0.336352 0
M V30 8 N 4.930710 0.633296 -0.713576 0
M V30 9 C 4.566211 1.575976 0.232315 0 VAL=3
M V30 10 S 5.298704 1.584627 1.736898 0
M V30 11 S 3.534078 2.836033 -0.264478 0 VAL=3
M V30 12 C 3.953146 0.131331 -1.680221 0
M V30 13 K 2.520091 1.248496 2.028902 0 VAL=3
M V30 14 K 1.096621 2.289502 -1.460630 0 VAL=2
M V30 15 H 2.559651 -1.475768 -1.932594 0
M V30 16 H 4.578433 -2.654241 -1.403790 0
M V30 17 H 3.503553 -2.891679 -0.018166 0
M V30 18 H 5.883615 -2.336299 0.633857 0
M V30 19 H 4.703503 -1.184263 1.284460 0
M V30 20 H 6.388866 -0.756641 -1.248164 0
M V30 21 H 6.634031 0.039822 0.328818 0
M V30 22 H 4.491572 -0.178260 -2.583675 0
M V30 23 H 3.260198 0.954576 -1.947977 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 13
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 14
M V30 6 1 4 5
M V30 7 1 4 12
M V30 8 1 4 15
M V30 9 1 5 6
M V30 10 1 5 16
M V30 11 1 5 17
M V30 12 1 6 7
M V30 13 1 6 18
M V30 14 1 6 19
M V30 15 1 7 8
M V30 16 1 7 20
M V30 17 1 7 21
M V30 18 1 8 9
M V30 19 1 8 12
M V30 20 1 9 10
M V30 21 1 9 11
M V30 22 1 10 13
M V30 23 1 11 13
M V30 24 1 11 14
M V30 25 1 12 22
M V30 26 1 12 23
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,473.84721 | -38.707247 |
a129c84e70f9e4f52213ed656cc473b3081f3bd98e382a9568c7a8ac8c3de863 | [H]C1C([H])C2C(O)C3C([H])C([H])C(Cl)C(Cl[K]45OC4(O5)C([H])([H])C(C1[H])C2N([H])[H])C3[H] | [XYZ]
32
K1 H10 C15 N1 Cl2 O3
N 1.898 -0.220 -1.735
C 0.847 -0.124 -0.846
C 0.213 1.118 -0.621
C 0.781 2.387 -1.197
C 2.005 2.758 -0.294
O 3.109 2.271 -0.624
O 1.770 3.420 0.733
C -0.899 1.168 0.210
C -1.439 0.011 0.769
C -0.838 -1.210 0.529
C 0.324 -1.283 -0.245
C 0.998 -2.605 -0.340
O 0.443 -3.612 -0.719
C 2.410 -2.665 0.168
C 3.165 -3.817 -0.072
C 4.446 -3.940 0.436
C 5.000 -2.919 1.205
Cl 6.584 -3.074 1.832
C 4.244 -1.776 1.465
Cl 4.884 -0.503 2.442
C 2.961 -1.655 0.957
K 3.055 1.639 1.679
H 2.469 0.606 -1.855
H 2.403 -1.091 -1.771
H 0.043 3.191 -1.159
H 1.106 2.245 -2.231
H -1.378 2.126 0.396
H -2.326 0.070 1.389
H -1.234 -2.120 0.966
H 2.730 -4.619 -0.660
H 5.030 -4.833 0.250
H 2.383 -0.756 1.203[\XYZ] | [V2000]
ChemNLP 3D
32 36 0 0 0 0 0 0 0 0999 V2000
1.8980 -0.2195 -1.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -0.1240 -0.8457 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2131 1.1184 -0.6212 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7809 2.3870 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0051 2.7578 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 2.2710 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 3.4198 0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 1.1681 0.2102 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4395 0.0113 0.7689 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8380 -1.2104 0.5285 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3243 -1.2830 -0.2453 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9982 -2.6049 -0.3405 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4429 -3.6116 -0.7190 O 0 0 0 0 0 1 0 0 0 0 0 0
2.4095 -2.6653 0.1677 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1650 -3.8174 -0.0723 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4460 -3.9397 0.4362 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0001 -2.9193 1.2046 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5843 -3.0735 1.8319 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -1.7760 1.4654 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8843 -0.5034 2.4421 Cl 0 0 0 0 0 2 0 0 0 0 0 0
2.9610 -1.6549 0.9572 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0550 1.6387 1.6789 K 0 0 0 0 0 4 0 0 0 0 0 0
2.4686 0.6058 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 -1.0911 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 3.1911 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 2.2451 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 2.1258 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 0.0699 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -2.1199 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -4.6192 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0299 -4.8330 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.7560 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 11 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 25 1 0
4 26 1 0
5 6 1 0
5 7 1 0
5 22 1 0
6 22 1 0
7 22 1 0
8 9 1 0
8 27 1 0
9 10 1 0
9 28 1 0
10 11 1 0
10 29 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 21 1 0
15 16 1 0
15 30 1 0
16 17 1 0
16 31 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
20 22 1 0
21 32 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 36 0 0 0
M V30 BEGIN ATOM
M V30 1 N 1.897953 -0.219532 -1.734992 0
M V30 2 C 0.846546 -0.124022 -0.845736 0 VAL=3
M V30 3 C 0.213058 1.118402 -0.621240 0 VAL=3
M V30 4 C 0.780918 2.387046 -1.197136 0
M V30 5 C 2.005057 2.757802 -0.293734 0
M V30 6 O 3.109453 2.270987 -0.623998 0
M V30 7 O 1.769708 3.419787 0.732799 0
M V30 8 C -0.899038 1.168057 0.210171 0 VAL=3
M V30 9 C -1.439488 0.011266 0.768912 0 VAL=3
M V30 10 C -0.838047 -1.210426 0.528507 0 VAL=3
M V30 11 C 0.324265 -1.282964 -0.245321 0 VAL=3
M V30 12 C 0.998192 -2.604938 -0.340496 0 VAL=3
M V30 13 O 0.442934 -3.611609 -0.719004 0 VAL=1
M V30 14 C 2.409532 -2.665260 0.167714 0 VAL=3
M V30 15 C 3.165016 -3.817381 -0.072341 0 VAL=3
M V30 16 C 4.445987 -3.939666 0.436249 0 VAL=3
M V30 17 C 5.000122 -2.919291 1.204586 0 VAL=3
M V30 18 Cl 6.584280 -3.073513 1.831949 0
M V30 19 C 4.243512 -1.776039 1.465389 0 VAL=3
M V30 20 Cl 4.884311 -0.503356 2.442084 0 VAL=2
M V30 21 C 2.961003 -1.654921 0.957239 0 VAL=3
M V30 22 K 3.055008 1.638694 1.678950 0 VAL=4
M V30 23 H 2.468643 0.605798 -1.855474 0
M V30 24 H 2.402598 -1.091144 -1.770832 0
M V30 25 H 0.042746 3.191064 -1.158510 0
M V30 26 H 1.106341 2.245122 -2.230938 0
M V30 27 H -1.377682 2.125823 0.396126 0
M V30 28 H -2.325944 0.069945 1.389323 0
M V30 29 H -1.233898 -2.119876 0.966230 0
M V30 30 H 2.729763 -4.619213 -0.659980 0
M V30 31 H 5.029945 -4.833022 0.250137 0
M V30 32 H 2.383487 -0.755993 1.203180 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 2 3
M V30 5 1 2 11
M V30 6 1 3 4
M V30 7 1 3 8
M V30 8 1 4 5
M V30 9 1 4 25
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 7
M V30 13 1 5 22
M V30 14 1 6 22
M V30 15 1 7 22
M V30 16 1 8 9
M V30 17 1 8 27
M V30 18 1 9 10
M V30 19 1 9 28
M V30 20 1 10 11
M V30 21 1 10 29
M V30 22 1 11 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 14 15
M V30 26 1 14 21
M V30 27 1 15 16
M V30 28 1 15 30
M V30 29 1 16 17
M V30 30 1 16 31
M V30 31 1 17 18
M V30 32 1 17 19
M V30 33 1 19 20
M V30 34 1 19 21
M V30 35 1 20 22
M V30 36 1 21 32
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,378.567114 | -60.563863 |
88452ec467fda33e13b7927a674476bcc695d100fb69d208fa35cd46f32e988b | [H]C1C([H])C(C(O)C2C([H])C([H])C(Cl)C(Cl)C2[H])C(N([H])[H])C(C([H])([H])C23O[K]2O3)C1[H] | [XYZ]
32
K1 H10 C15 N1 Cl2 O3
N 1.169 0.826 -1.574
C 0.682 -0.200 -0.813
C -0.625 -0.703 -1.007
C -1.670 0.169 -1.650
C -1.700 1.447 -0.735
O -2.135 1.294 0.420
O -1.173 2.477 -1.207
C -0.981 -1.887 -0.379
C -0.093 -2.580 0.444
C 1.141 -2.034 0.728
C 1.533 -0.826 0.128
C 2.689 -0.073 0.649
O 2.586 1.132 0.883
C 3.952 -0.790 0.937
C 4.917 -0.196 1.754
C 6.096 -0.851 2.026
C 6.345 -2.107 1.473
Cl 7.824 -2.913 1.833
C 5.398 -2.700 0.636
Cl 5.691 -4.238 -0.064
C 4.214 -2.040 0.361
K 0.102 2.163 0.887
H 0.525 1.424 -2.067
H 2.050 1.251 -1.316
H -2.644 -0.328 -1.628
H -1.430 0.442 -2.680
H -1.980 -2.282 -0.523
H -0.394 -3.507 0.913
H 1.797 -2.499 1.460
H 4.713 0.779 2.184
H 6.841 -0.396 2.665
H 3.505 -2.499 -0.314[\XYZ] | [V2000]
ChemNLP 3D
32 35 0 0 0 0 0 0 0 0999 V2000
1.1693 0.8259 -1.5736 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -0.1995 -0.8126 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6251 -0.7030 -1.0070 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6703 0.1686 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 1.4471 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 1.2943 0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 2.4765 -1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -1.8870 -0.3793 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0934 -2.5796 0.4439 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1409 -2.0341 0.7280 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5327 -0.8257 0.1281 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6890 -0.0729 0.6488 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5857 1.1320 0.8831 O 0 0 0 0 0 1 0 0 0 0 0 0
3.9521 -0.7899 0.9367 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9168 -0.1960 1.7543 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0964 -0.8511 2.0255 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3451 -2.1073 1.4734 C 0 0 0 0 0 3 0 0 0 0 0 0
7.8238 -2.9131 1.8325 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3983 -2.7004 0.6361 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6906 -4.2379 -0.0642 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 -2.0402 0.3615 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1016 2.1625 0.8871 K 0 0 0 0 0 3 0 0 0 0 0 0
0.5253 1.4242 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 1.2510 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -0.3278 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 0.4422 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 -2.2820 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 -3.5065 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -2.4993 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 0.7786 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8409 -0.3959 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 -2.4987 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 11 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 25 1 0
4 26 1 0
5 6 1 0
5 7 1 0
5 22 1 0
6 22 1 0
7 22 1 0
8 9 1 0
8 27 1 0
9 10 1 0
9 28 1 0
10 11 1 0
10 29 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 21 1 0
15 16 1 0
15 30 1 0
16 17 1 0
16 31 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
21 32 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 35 0 0 0
M V30 BEGIN ATOM
M V30 1 N 1.169308 0.825891 -1.573645 0
M V30 2 C 0.682244 -0.199510 -0.812592 0 VAL=3
M V30 3 C -0.625061 -0.702988 -1.006976 0 VAL=3
M V30 4 C -1.670285 0.168575 -1.649539 0
M V30 5 C -1.700408 1.447104 -0.735073 0
M V30 6 O -2.135297 1.294339 0.419923 0
M V30 7 O -1.173103 2.476515 -1.207089 0
M V30 8 C -0.981174 -1.887000 -0.379342 0 VAL=3
M V30 9 C -0.093427 -2.579596 0.443923 0 VAL=3
M V30 10 C 1.140922 -2.034050 0.727973 0 VAL=3
M V30 11 C 1.532719 -0.825743 0.128111 0 VAL=3
M V30 12 C 2.688955 -0.072926 0.648809 0 VAL=3
M V30 13 O 2.585704 1.131955 0.883090 0 VAL=1
M V30 14 C 3.952065 -0.789900 0.936706 0 VAL=3
M V30 15 C 4.916847 -0.195974 1.754300 0 VAL=3
M V30 16 C 6.096375 -0.851097 2.025540 0 VAL=3
M V30 17 C 6.345071 -2.107294 1.473420 0 VAL=3
M V30 18 Cl 7.823833 -2.913102 1.832528 0
M V30 19 C 5.398289 -2.700447 0.636127 0 VAL=3
M V30 20 Cl 5.690630 -4.237933 -0.064234 0
M V30 21 C 4.214439 -2.040224 0.361494 0 VAL=3
M V30 22 K 0.101634 2.162530 0.887098 0 VAL=3
M V30 23 H 0.525343 1.424216 -2.066946 0
M V30 24 H 2.049731 1.251014 -1.315927 0
M V30 25 H -2.643751 -0.327780 -1.627602 0
M V30 26 H -1.430266 0.442242 -2.679713 0
M V30 27 H -1.980100 -2.282034 -0.523013 0
M V30 28 H -0.393958 -3.506503 0.913067 0
M V30 29 H 1.796709 -2.499264 1.460285 0
M V30 30 H 4.712796 0.778612 2.183980 0
M V30 31 H 6.840884 -0.395932 2.665347 0
M V30 32 H 3.504663 -2.498674 -0.313512 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 2 3
M V30 5 1 2 11
M V30 6 1 3 4
M V30 7 1 3 8
M V30 8 1 4 5
M V30 9 1 4 25
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 7
M V30 13 1 5 22
M V30 14 1 6 22
M V30 15 1 7 22
M V30 16 1 8 9
M V30 17 1 8 27
M V30 18 1 9 10
M V30 19 1 9 28
M V30 20 1 10 11
M V30 21 1 10 29
M V30 22 1 11 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 14 15
M V30 26 1 14 21
M V30 27 1 15 16
M V30 28 1 15 30
M V30 29 1 16 17
M V30 30 1 16 31
M V30 31 1 17 18
M V30 32 1 17 19
M V30 33 1 19 20
M V30 34 1 19 21
M V30 35 1 21 32
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,378.573533 | -60.510203 |
dfcbbdad2ac72e83c1e96fabb1e8dee744271d438b037d62bd6f89397622e53e | [H]C1C([H])C2C(C3C([H])C([H])C(Cl)C(Cl)C3[H])O[K]N([H])([H])C2C(C([H])([H])C(O)O)C1[H] | [XYZ]
32
K1 H10 C15 N1 Cl2 O3
N 0.814 1.505 -0.515
C 0.531 0.258 0.021
C -0.793 -0.237 -0.069
C -1.876 0.625 -0.618
C -1.766 0.699 -2.240
O -0.886 1.476 -2.642
O -2.562 -0.011 -2.835
C -1.047 -1.535 0.358
C -0.046 -2.325 0.924
C 1.219 -1.808 1.112
C 1.528 -0.501 0.677
C 2.821 0.108 1.033
O 2.897 1.299 1.345
C 4.036 -0.743 1.069
C 5.097 -0.373 1.902
C 6.241 -1.148 1.961
C 6.355 -2.290 1.172
Cl 7.772 -3.250 1.259
C 5.316 -2.645 0.310
Cl 5.448 -4.030 -0.697
C 4.164 -1.876 0.261
K 0.697 2.171 1.944
H 0.261 1.659 -1.380
H 1.804 1.639 -0.696
H -1.788 1.658 -0.237
H -2.858 0.222 -0.365
H -2.051 -1.935 0.264
H -0.274 -3.334 1.253
H 1.974 -2.383 1.638
H 5.008 0.520 2.514
H 7.055 -0.874 2.623
H 3.373 -2.151 -0.428[\XYZ] | [V2000]
ChemNLP 3D
32 34 0 0 0 0 0 0 0 0999 V2000
0.8136 1.5048 -0.5150 N 0 0 0 0 0 4 0 0 0 0 0 0
0.5308 0.2577 0.0209 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7928 -0.2366 -0.0688 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8757 0.6255 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 0.6988 -2.2401 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8858 1.4757 -2.6419 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.5620 -0.0110 -2.8355 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.0472 -1.5347 0.3575 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0457 -2.3253 0.9244 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2189 -1.8077 1.1116 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5279 -0.5009 0.6770 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8207 0.1081 1.0333 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8967 1.2990 1.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 -0.7429 1.0686 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0970 -0.3732 1.9020 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2411 -1.1484 1.9609 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3554 -2.2902 1.1725 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7717 -3.2496 1.2591 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 -2.6449 0.3097 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4479 -4.0301 -0.6975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -1.8759 0.2612 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6972 2.1708 1.9438 K 0 0 0 0 0 2 0 0 0 0 0 0
0.2612 1.6592 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 1.6386 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 1.6583 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 0.2223 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -1.9351 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2738 -3.3341 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 -2.3831 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 0.5204 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 -0.8740 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3734 -2.1511 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 11 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 25 1 0
4 26 1 0
5 6 1 0
5 7 1 0
8 9 1 0
8 27 1 0
9 10 1 0
9 28 1 0
10 11 1 0
10 29 1 0
11 12 1 0
12 13 1 0
12 14 1 0
13 22 1 0
14 15 1 0
14 21 1 0
15 16 1 0
15 30 1 0
16 17 1 0
16 31 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
21 32 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 34 0 0 0
M V30 BEGIN ATOM
M V30 1 N 0.813626 1.504848 -0.514994 0 VAL=4
M V30 2 C 0.530768 0.257726 0.020942 0 VAL=3
M V30 3 C -0.792837 -0.236607 -0.068798 0 VAL=3
M V30 4 C -1.875723 0.625466 -0.617945 0
M V30 5 C -1.766285 0.698802 -2.240142 0 VAL=3
M V30 6 O -0.885755 1.475659 -2.641850 0 VAL=1
M V30 7 O -2.562005 -0.011028 -2.835471 0 VAL=1
M V30 8 C -1.047152 -1.534690 0.357543 0 VAL=3
M V30 9 C -0.045669 -2.325264 0.924450 0 VAL=3
M V30 10 C 1.218924 -1.807744 1.111552 0 VAL=3
M V30 11 C 1.527932 -0.500892 0.676969 0 VAL=3
M V30 12 C 2.820681 0.108122 1.033276 0 VAL=3
M V30 13 O 2.896687 1.298959 1.344668 0
M V30 14 C 4.036276 -0.742864 1.068642 0 VAL=3
M V30 15 C 5.096960 -0.373183 1.901996 0 VAL=3
M V30 16 C 6.241128 -1.148364 1.960915 0 VAL=3
M V30 17 C 6.355377 -2.290182 1.172478 0 VAL=3
M V30 18 Cl 7.771725 -3.249555 1.259068 0
M V30 19 C 5.316128 -2.644854 0.309694 0 VAL=3
M V30 20 Cl 5.447947 -4.030128 -0.697467 0
M V30 21 C 4.164385 -1.875882 0.261219 0 VAL=3
M V30 22 K 0.697164 2.170781 1.943806 0 VAL=2
M V30 23 H 0.261212 1.659241 -1.379721 0
M V30 24 H 1.804229 1.638566 -0.695522 0
M V30 25 H -1.787509 1.658328 -0.237352 0
M V30 26 H -2.857691 0.222307 -0.364694 0
M V30 27 H -2.051093 -1.935057 0.264499 0
M V30 28 H -0.273840 -3.334113 1.252509 0
M V30 29 H 1.973594 -2.383115 1.638295 0
M V30 30 H 5.007501 0.520414 2.514327 0
M V30 31 H 7.055198 -0.873989 2.622620 0
M V30 32 H 3.373399 -2.151087 -0.427530 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 11
M V30 7 1 3 4
M V30 8 1 3 8
M V30 9 1 4 5
M V30 10 1 4 25
M V30 11 1 4 26
M V30 12 1 5 6
M V30 13 1 5 7
M V30 14 1 8 9
M V30 15 1 8 27
M V30 16 1 9 10
M V30 17 1 9 28
M V30 18 1 10 11
M V30 19 1 10 29
M V30 20 1 11 12
M V30 21 1 12 13
M V30 22 1 12 14
M V30 23 1 13 22
M V30 24 1 14 15
M V30 25 1 14 21
M V30 26 1 15 16
M V30 27 1 15 30
M V30 28 1 16 17
M V30 29 1 16 31
M V30 30 1 17 18
M V30 31 1 17 19
M V30 32 1 19 20
M V30 33 1 19 21
M V30 34 1 21 32
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,378.537783 | -60.509601 |
7b573e3016335f3c4506b78d80905681ba9639bb5908adb0dcfc8ab02ea772bc | [H]C1C([H])C(N([H])C(O)C(F)(F)C(F)(F)C(F)(F)F)C([H])C(C([H])([H])C2NNNN2)C1[H].[Li] | [XYZ]
33
Li1 H7 C12 N5 O1 F7
O 6.270 1.459 -1.654
C 5.266 1.308 -2.308
N 5.238 1.227 -3.639
C 4.117 1.140 -4.520
C 3.967 2.108 -5.505
C 2.864 2.038 -6.344
C 1.918 1.033 -6.190
C 2.078 0.058 -5.210
C 1.045 -1.007 -4.956
C 0.626 -0.957 -3.512
N 0.936 -1.883 -2.613
N 0.344 -1.479 -1.487
N -0.265 -0.341 -1.707
N -0.082 0.029 -2.980
C 3.207 0.102 -4.395
C 3.893 1.176 -1.556
F 2.854 1.723 -2.217
F 3.585 -0.138 -1.421
C 3.849 1.770 -0.118
F 4.699 1.121 0.677
F 4.182 3.066 -0.153
C 2.427 1.652 0.528
F 1.544 2.398 -0.119
F 2.003 0.385 0.459
F 2.444 2.018 1.799
Li 1.585 -0.088 -1.663
H 6.147 1.341 -4.076
H 4.697 2.899 -5.607
H 2.733 2.790 -7.117
H 1.048 1.015 -6.836
H 1.471 -1.995 -5.166
H 0.173 -0.864 -5.607
H 3.376 -0.689 -3.666[\XYZ] | [V2000]
ChemNLP 3D
33 33 0 0 0 0 0 0 0 0999 V2000
6.2696 1.4589 -1.6538 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2663 1.3075 -2.3085 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2378 1.2272 -3.6395 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 1.1397 -4.5196 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9674 2.1078 -5.5055 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8643 2.0380 -6.3438 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9179 1.0328 -6.1899 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0784 0.0584 -5.2104 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0450 -1.0074 -4.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 -0.9568 -3.5123 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9364 -1.8827 -2.6128 N 0 0 0 0 0 2 0 0 0 0 0 0
0.3444 -1.4789 -1.4874 N 0 0 0 0 0 2 0 0 0 0 0 0
-0.2647 -0.3410 -1.7067 N 0 0 0 0 0 2 0 0 0 0 0 0
-0.0822 0.0288 -2.9797 N 0 0 0 0 0 2 0 0 0 0 0 0
3.2073 0.1017 -4.3953 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8927 1.1762 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 1.7233 -2.2168 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 -0.1378 -1.4206 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 1.7697 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 1.1207 0.6773 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 3.0660 -0.1534 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 1.6523 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 2.3975 -0.1187 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 0.3846 0.4591 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 2.0177 1.7993 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 -0.0880 -1.6629 Li 0 0 0 0 0 15 0 0 0 0 0 0
6.1467 1.3405 -4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 2.8991 -5.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 2.7896 -7.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 1.0150 -6.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 -1.9952 -5.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1733 -0.8642 -5.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 -0.6887 -3.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 27 1 0
4 5 1 0
4 15 1 0
5 6 1 0
5 28 1 0
6 7 1 0
6 29 1 0
7 8 1 0
7 30 1 0
8 9 1 0
8 15 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 14 1 0
11 12 1 0
12 13 1 0
13 14 1 0
15 33 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
22 24 1 0
22 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 33 33 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.269609 1.458949 -1.653767 0 VAL=1
M V30 2 C 5.266312 1.307521 -2.308493 0 VAL=3
M V30 3 N 5.237818 1.227245 -3.639457 0
M V30 4 C 4.117047 1.139702 -4.519552 0 VAL=3
M V30 5 C 3.967372 2.107782 -5.505476 0 VAL=3
M V30 6 C 2.864261 2.038039 -6.343773 0 VAL=3
M V30 7 C 1.917924 1.032841 -6.189934 0 VAL=3
M V30 8 C 2.078404 0.058358 -5.210386 0 VAL=3
M V30 9 C 1.045000 -1.007411 -4.955656 0
M V30 10 C 0.625514 -0.956787 -3.512257 0 VAL=3
M V30 11 N 0.936350 -1.882681 -2.612771 0 VAL=2
M V30 12 N 0.344404 -1.478945 -1.487403 0 VAL=2
M V30 13 N -0.264733 -0.340963 -1.706734 0 VAL=2
M V30 14 N -0.082224 0.028787 -2.979710 0 VAL=2
M V30 15 C 3.207312 0.101749 -4.395327 0 VAL=3
M V30 16 C 3.892666 1.176250 -1.555610 0
M V30 17 F 2.853936 1.723305 -2.216799 0
M V30 18 F 3.584898 -0.137757 -1.420617 0
M V30 19 C 3.849339 1.769740 -0.117903 0
M V30 20 F 4.699084 1.120711 0.677326 0
M V30 21 F 4.182291 3.066005 -0.153355 0
M V30 22 C 2.427058 1.652251 0.528482 0
M V30 23 F 1.544476 2.397520 -0.118710 0
M V30 24 F 2.003339 0.384596 0.459134 0
M V30 25 F 2.444330 2.017710 1.799259 0
M V30 26 Li 1.585013 -0.087987 -1.662928 0 VAL=-1
M V30 27 H 6.146747 1.340524 -4.075825 0
M V30 28 H 4.697251 2.899086 -5.607410 0
M V30 29 H 2.733138 2.789570 -7.117045 0
M V30 30 H 1.048029 1.014978 -6.836281 0
M V30 31 H 1.471085 -1.995176 -5.165602 0
M V30 32 H 0.173336 -0.864248 -5.606972 0
M V30 33 H 3.376346 -0.688662 -3.666064 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 27
M V30 6 1 4 5
M V30 7 1 4 15
M V30 8 1 5 6
M V30 9 1 5 28
M V30 10 1 6 7
M V30 11 1 6 29
M V30 12 1 7 8
M V30 13 1 7 30
M V30 14 1 8 9
M V30 15 1 8 15
M V30 16 1 9 10
M V30 17 1 9 31
M V30 18 1 9 32
M V30 19 1 10 11
M V30 20 1 10 14
M V30 21 1 11 12
M V30 22 1 12 13
M V30 23 1 13 14
M V30 24 1 15 33
M V30 25 1 16 17
M V30 26 1 16 18
M V30 27 1 16 19
M V30 28 1 19 20
M V30 29 1 19 21
M V30 30 1 19 22
M V30 31 1 22 23
M V30 32 1 22 24
M V30 33 1 22 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,517.115716 | -83.652259 |
1b0e72ff091c189e19a3296fee9a206756ac3186976d43260550bb133aebd709 | [H]C1C([H])C(N([H])C(O)C(F)(F)C(F)(F)C(F)(F)F)C([H])C(C([H])([H])C2NNNN2)C1[H].[Li] | [XYZ]
33
Li1 H7 C12 N5 O1 F7
O 6.369 2.762 -1.749
C 5.293 2.427 -2.188
N 5.075 2.256 -3.508
C 4.057 1.595 -4.254
C 4.506 0.730 -5.250
C 3.587 0.025 -6.014
C 2.228 0.168 -5.781
C 1.777 1.051 -4.807
C 0.306 1.116 -4.469
C 0.009 0.110 -3.393
N -0.774 0.338 -2.348
N -0.819 -0.831 -1.697
N -0.052 -1.704 -2.312
N 0.500 -1.123 -3.383
C 2.696 1.789 -4.058
C 4.127 2.249 -1.154
F 4.631 2.541 0.060
F 3.139 3.132 -1.380
C 3.477 0.831 -1.040
F 2.176 0.930 -1.418
F 4.065 -0.038 -1.867
C 3.372 0.159 0.371
F 2.455 0.795 1.090
F 2.935 -1.097 0.170
F 4.497 0.117 1.046
Li 0.967 -0.410 -1.471
H 5.938 2.400 -4.027
H 5.574 0.603 -5.427
H 3.941 -0.665 -6.776
H 1.520 -0.400 -6.364
H -0.295 0.886 -5.359
H 0.023 2.117 -4.121
H 2.342 2.521 -3.344[\XYZ] | [V2000]
ChemNLP 3D
33 33 0 0 0 0 0 0 0 0999 V2000
6.3693 2.7617 -1.7485 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2935 2.4272 -2.1882 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0745 2.2564 -3.5076 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 1.5946 -4.2541 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5057 0.7298 -5.2497 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5867 0.0249 -6.0140 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2284 0.1679 -5.7811 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7769 1.0513 -4.8065 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3055 1.1158 -4.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 0.1102 -3.3934 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7736 0.3381 -2.3483 N 0 0 0 0 0 2 0 0 0 0 0 0
-0.8193 -0.8311 -1.6970 N 0 0 0 0 0 2 0 0 0 0 0 0
-0.0521 -1.7040 -2.3118 N 0 0 0 0 0 2 0 0 0 0 0 0
0.4998 -1.1227 -3.3834 N 0 0 0 0 0 2 0 0 0 0 0 0
2.6961 1.7885 -4.0575 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1272 2.2488 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6314 2.5405 0.0603 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 3.1318 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 0.8306 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 0.9302 -1.4177 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -0.0381 -1.8665 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 0.1591 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 0.7951 1.0898 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -1.0972 0.1704 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4968 0.1170 1.0457 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 -0.4099 -1.4710 Li 0 0 0 0 0 15 0 0 0 0 0 0
5.9383 2.3998 -4.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5738 0.6027 -5.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 -0.6647 -6.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -0.4003 -6.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 0.8863 -5.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 2.1170 -4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3418 2.5209 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 27 1 0
4 5 1 0
4 15 1 0
5 6 1 0
5 28 1 0
6 7 1 0
6 29 1 0
7 8 1 0
7 30 1 0
8 9 1 0
8 15 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 14 1 0
11 12 1 0
12 13 1 0
13 14 1 0
15 33 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
22 24 1 0
22 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 33 33 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.369310 2.761711 -1.748501 0 VAL=1
M V30 2 C 5.293457 2.427245 -2.188158 0 VAL=3
M V30 3 N 5.074508 2.256406 -3.507573 0
M V30 4 C 4.056532 1.594635 -4.254135 0 VAL=3
M V30 5 C 4.505683 0.729799 -5.249694 0 VAL=3
M V30 6 C 3.586734 0.024895 -6.013974 0 VAL=3
M V30 7 C 2.228420 0.167912 -5.781059 0 VAL=3
M V30 8 C 1.776875 1.051298 -4.806504 0 VAL=3
M V30 9 C 0.305504 1.115829 -4.468979 0
M V30 10 C 0.008609 0.110177 -3.393376 0 VAL=3
M V30 11 N -0.773568 0.338070 -2.348275 0 VAL=2
M V30 12 N -0.819282 -0.831066 -1.697047 0 VAL=2
M V30 13 N -0.052119 -1.704033 -2.311790 0 VAL=2
M V30 14 N 0.499762 -1.122680 -3.383444 0 VAL=2
M V30 15 C 2.696078 1.788528 -4.057501 0 VAL=3
M V30 16 C 4.127214 2.248758 -1.154236 0
M V30 17 F 4.631428 2.540515 0.060318 0
M V30 18 F 3.138904 3.131771 -1.380113 0
M V30 19 C 3.476551 0.830553 -1.039625 0
M V30 20 F 2.176207 0.930190 -1.417726 0
M V30 21 F 4.064517 -0.038124 -1.866548 0
M V30 22 C 3.372348 0.159122 0.370559 0
M V30 23 F 2.454719 0.795063 1.089760 0
M V30 24 F 2.935074 -1.097217 0.170434 0
M V30 25 F 4.496766 0.117032 1.045740 0
M V30 26 Li 0.966568 -0.409858 -1.470968 0 VAL=-1
M V30 27 H 5.938285 2.399838 -4.027024 0
M V30 28 H 5.573846 0.602701 -5.427227 0
M V30 29 H 3.940853 -0.664707 -6.776118 0
M V30 30 H 1.520401 -0.400300 -6.364095 0
M V30 31 H -0.294919 0.886298 -5.359432 0
M V30 32 H 0.023441 2.117048 -4.120740 0
M V30 33 H 2.341834 2.520853 -3.343654 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 27
M V30 6 1 4 5
M V30 7 1 4 15
M V30 8 1 5 6
M V30 9 1 5 28
M V30 10 1 6 7
M V30 11 1 6 29
M V30 12 1 7 8
M V30 13 1 7 30
M V30 14 1 8 9
M V30 15 1 8 15
M V30 16 1 9 10
M V30 17 1 9 31
M V30 18 1 9 32
M V30 19 1 10 11
M V30 20 1 10 14
M V30 21 1 11 12
M V30 22 1 12 13
M V30 23 1 13 14
M V30 24 1 15 33
M V30 25 1 16 17
M V30 26 1 16 18
M V30 27 1 16 19
M V30 28 1 19 20
M V30 29 1 19 21
M V30 30 1 19 22
M V30 31 1 22 23
M V30 32 1 22 24
M V30 33 1 22 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,517.104685 | -83.590768 |
b3ccf4ba71ccbd565d5f89ee4561a1065d13d7b50a895e636da5ee4c6b8e688e | [H]C1C([H])C2C([H])C3OP4(O[K]OP(O)(O[K])OC1C([H])C2C([H])C3[H])O[K]O4[K] | [XYZ]
30
K4 P2 H6 C10 O8
O 3.207 0.155 -0.177
P 4.485 -0.658 0.093
O 5.737 0.199 -0.121
O 4.438 -1.445 1.379
O 4.548 -1.860 -1.176
C 5.063 -1.472 -2.360
C 4.219 -0.818 -3.300
C 4.769 -0.022 -4.269
C 6.171 0.231 -4.257
C 6.672 1.488 -4.660
C 7.914 1.885 -4.204
O 8.190 3.195 -4.071
P 7.541 4.029 -2.682
O 6.164 3.376 -2.414
O 8.503 3.743 -1.531
O 7.475 5.474 -3.117
C 8.845 0.915 -3.742
C 8.408 -0.350 -3.445
C 7.013 -0.641 -3.502
C 6.424 -1.539 -2.586
K 7.784 1.553 -0.932
K 6.407 5.956 -1.040
K 4.296 1.615 -1.804
K 3.324 0.555 2.304
H 3.134 -0.911 -3.189
H 4.132 0.525 -4.968
H 6.001 2.221 -5.109
H 9.882 1.210 -3.579
H 9.095 -1.099 -3.044
H 7.055 -2.124 -1.918[\XYZ] | [V2000]
ChemNLP 3D
30 33 0 0 0 0 0 0 0 0999 V2000
3.2071 0.1553 -0.1774 O 0 0 0 0 0 3 0 0 0 0 0 0
4.4845 -0.6579 0.0933 P 0 0 0 0 0 4 0 0 0 0 0 0
5.7371 0.1987 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 -1.4454 1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 -1.8605 -1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0631 -1.4715 -2.3600 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2193 -0.8179 -3.3002 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7694 -0.0222 -4.2694 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1710 0.2314 -4.2574 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6724 1.4877 -4.6605 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9144 1.8852 -4.2039 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1897 3.1948 -4.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5411 4.0286 -2.6817 P 0 0 0 0 0 4 0 0 0 0 0 0
6.1636 3.3763 -2.4142 O 0 0 0 0 0 1 0 0 0 0 0 0
8.5028 3.7431 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4753 5.4741 -3.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8447 0.9149 -3.7423 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4081 -0.3495 -3.4451 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0133 -0.6408 -3.5024 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4236 -1.5395 -2.5863 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7837 1.5527 -0.9322 K 0 0 0 0 0 2 0 0 0 0 0 0
6.4072 5.9558 -1.0403 K 0 0 0 0 0 1 0 0 0 0 0 0
4.2956 1.6154 -1.8042 K 0 0 0 0 0 1 0 0 0 0 0 0
3.3240 0.5554 2.3043 K 0 0 0 0 0 2 0 0 0 0 0 0
3.1343 -0.9108 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 0.5254 -4.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 2.2209 -5.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8819 1.2102 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0946 -1.0987 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0548 -2.1242 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 21 1 0
4 24 1 0
5 6 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 25 1 0
8 9 1 0
8 26 1 0
9 10 1 0
9 19 1 0
10 11 1 0
10 27 1 0
11 12 1 0
11 17 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
15 21 1 0
16 22 1 0
17 18 1 0
17 28 1 0
18 19 1 0
18 29 1 0
19 20 1 0
20 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 33 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.207102 0.155268 -0.177378 0 VAL=3
M V30 2 P 4.484517 -0.657950 0.093250 0 VAL=4
M V30 3 O 5.737098 0.198691 -0.120966 0
M V30 4 O 4.437706 -1.445388 1.379423 0
M V30 5 O 4.547888 -1.860480 -1.176360 0
M V30 6 C 5.063102 -1.471512 -2.360008 0 VAL=3
M V30 7 C 4.219340 -0.817891 -3.300234 0 VAL=3
M V30 8 C 4.769376 -0.022197 -4.269351 0 VAL=3
M V30 9 C 6.170997 0.231424 -4.257412 0 VAL=3
M V30 10 C 6.672408 1.487685 -4.660489 0 VAL=3
M V30 11 C 7.914373 1.885239 -4.203860 0 VAL=3
M V30 12 O 8.189712 3.194826 -4.070783 0
M V30 13 P 7.541128 4.028583 -2.681664 0 VAL=4
M V30 14 O 6.163602 3.376264 -2.414214 0 VAL=1
M V30 15 O 8.502758 3.743128 -1.531309 0
M V30 16 O 7.475295 5.474146 -3.116806 0
M V30 17 C 8.844692 0.914855 -3.742253 0 VAL=3
M V30 18 C 8.408065 -0.349517 -3.445133 0 VAL=3
M V30 19 C 7.013300 -0.640776 -3.502427 0 VAL=3
M V30 20 C 6.423558 -1.539494 -2.586269 0 VAL=3
M V30 21 K 7.783708 1.552728 -0.932235 0 VAL=2
M V30 22 K 6.407164 5.955832 -1.040298 0 VAL=1
M V30 23 K 4.295592 1.615395 -1.804181 0 VAL=1
M V30 24 K 3.323994 0.555416 2.304333 0 VAL=2
M V30 25 H 3.134295 -0.910780 -3.189367 0
M V30 26 H 4.132475 0.525433 -4.968395 0
M V30 27 H 6.001410 2.220938 -5.109121 0
M V30 28 H 9.881881 1.210206 -3.579261 0
M V30 29 H 9.094557 -1.098733 -3.043526 0
M V30 30 H 7.054805 -2.124242 -1.917804 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 2 3
M V30 5 1 2 4
M V30 6 1 2 5
M V30 7 1 3 21
M V30 8 1 4 24
M V30 9 1 5 6
M V30 10 1 6 7
M V30 11 1 6 20
M V30 12 1 7 8
M V30 13 1 7 25
M V30 14 1 8 9
M V30 15 1 8 26
M V30 16 1 9 10
M V30 17 1 9 19
M V30 18 1 10 11
M V30 19 1 10 27
M V30 20 1 11 12
M V30 21 1 11 17
M V30 22 1 12 13
M V30 23 1 13 14
M V30 24 1 13 15
M V30 25 1 13 16
M V30 26 1 15 21
M V30 27 1 16 22
M V30 28 1 17 18
M V30 29 1 17 28
M V30 30 1 18 19
M V30 31 1 18 29
M V30 32 1 19 20
M V30 33 1 20 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -4,069.5884 | -65.924256 |
6caf906f130bcb852f1da7aea28a909a632d9f9b70f6823b6417067d46547a9a | OP1O[K]O1[K].[H]C1C([H])C2C([H])C(O[K]OP3O[K]O3)C([H])C([H])C2C([H])C1O | [XYZ]
30
K4 P2 H6 C10 O8
O 7.870 2.899 -1.402
P 8.718 3.871 -2.244
O 8.348 5.321 -2.129
O 10.175 3.501 -2.338
O 8.060 3.512 -3.967
C 7.333 2.401 -4.093
C 5.957 2.510 -4.440
C 5.101 1.462 -4.217
C 5.568 0.291 -3.557
C 4.681 -0.582 -2.898
C 5.150 -1.485 -1.951
O 4.351 -2.027 -1.066
P 3.275 -0.957 0.033
O 1.965 -0.892 -0.729
O 3.325 -1.705 1.320
O 4.049 0.380 -0.020
C 6.555 -1.759 -1.899
C 7.433 -0.996 -2.624
C 6.974 0.119 -3.378
C 7.843 1.164 -3.744
K 6.165 4.970 -2.948
K 6.242 1.064 -0.076
K 2.500 1.166 -1.725
K 9.958 1.337 -1.522
H 5.595 3.457 -4.864
H 4.038 1.541 -4.472
H 3.594 -0.445 -3.017
H 6.898 -2.571 -1.257
H 8.512 -1.201 -2.575
H 8.926 1.064 -3.583[\XYZ] | [V2000]
ChemNLP 3D
30 32 0 0 0 0 0 0 0 0999 V2000
7.8699 2.8994 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7177 3.8710 -2.2438 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3480 5.3207 -2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1749 3.5008 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0600 3.5124 -3.9673 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3333 2.4007 -4.0928 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9567 2.5099 -4.4405 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1010 1.4620 -4.2174 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5679 0.2907 -3.5570 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6806 -0.5820 -2.8979 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1498 -1.4847 -1.9513 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3508 -2.0272 -1.0661 O 0 0 0 0 0 1 0 0 0 0 0 0
3.2752 -0.9574 0.0333 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 -0.8921 -0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -1.7049 1.3197 O 0 0 0 0 0 1 0 0 0 0 0 0
4.0492 0.3801 -0.0203 O 0 0 0 0 0 3 0 0 0 0 0 0
6.5546 -1.7587 -1.8986 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4332 -0.9956 -2.6236 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9743 0.1186 -3.3784 C 0 0 0 0 0 3 0 0 0 0 0 0
7.8430 1.1637 -3.7445 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1648 4.9698 -2.9480 K 0 0 0 0 0 2 0 0 0 0 0 0
6.2423 1.0635 -0.0762 K 0 0 0 0 0 1 0 0 0 0 0 0
2.5001 1.1664 -1.7252 K 0 0 0 0 0 2 0 0 0 0 0 0
9.9584 1.3371 -1.5222 K 0 0 0 0 0 2 0 0 0 0 0 0
5.5955 3.4575 -4.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 1.5408 -4.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -0.4449 -3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8983 -2.5712 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5123 -1.2008 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9259 1.0636 -3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 24 1 0
2 3 1 0
2 4 1 0
3 21 1 0
4 24 1 0
5 6 1 0
5 21 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 25 1 0
8 9 1 0
8 26 1 0
9 10 1 0
9 19 1 0
10 11 1 0
10 27 1 0
11 12 1 0
11 17 1 0
13 14 1 0
13 15 1 0
13 16 1 0
14 23 1 0
16 22 1 0
16 23 1 0
17 18 1 0
17 28 1 0
18 19 1 0
18 29 1 0
19 20 1 0
20 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 32 0 0 0
M V30 BEGIN ATOM
M V30 1 O 7.869856 2.899429 -1.401716 0
M V30 2 P 8.717738 3.871030 -2.243827 0
M V30 3 O 8.348017 5.320697 -2.129467 0
M V30 4 O 10.174889 3.500788 -2.338085 0
M V30 5 O 8.059963 3.512407 -3.967345 0
M V30 6 C 7.333291 2.400679 -4.092797 0 VAL=3
M V30 7 C 5.956706 2.509949 -4.440498 0 VAL=3
M V30 8 C 5.101042 1.461981 -4.217359 0 VAL=3
M V30 9 C 5.567933 0.290695 -3.557014 0 VAL=3
M V30 10 C 4.680593 -0.581997 -2.897898 0 VAL=3
M V30 11 C 5.149818 -1.484722 -1.951293 0 VAL=3
M V30 12 O 4.350850 -2.027196 -1.066059 0 VAL=1
M V30 13 P 3.275198 -0.957373 0.033297 0
M V30 14 O 1.965120 -0.892070 -0.729158 0
M V30 15 O 3.325468 -1.704881 1.319692 0 VAL=1
M V30 16 O 4.049170 0.380094 -0.020275 0 VAL=3
M V30 17 C 6.554643 -1.758748 -1.898594 0 VAL=3
M V30 18 C 7.433164 -0.995593 -2.623645 0 VAL=3
M V30 19 C 6.974339 0.118599 -3.378445 0 VAL=3
M V30 20 C 7.843040 1.163724 -3.744479 0 VAL=3
M V30 21 K 6.164762 4.969825 -2.948010 0 VAL=2
M V30 22 K 6.242311 1.063503 -0.076222 0 VAL=1
M V30 23 K 2.500128 1.166365 -1.725236 0 VAL=2
M V30 24 K 9.958438 1.337095 -1.522194 0 VAL=2
M V30 25 H 5.595494 3.457497 -4.863591 0
M V30 26 H 4.037876 1.540795 -4.472404 0
M V30 27 H 3.594246 -0.444949 -3.016608 0
M V30 28 H 6.898346 -2.571197 -1.257390 0
M V30 29 H 8.512289 -1.200841 -2.575498 0
M V30 30 H 8.925938 1.063580 -3.582883 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 24
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 21
M V30 6 1 4 24
M V30 7 1 5 6
M V30 8 1 5 21
M V30 9 1 6 7
M V30 10 1 6 20
M V30 11 1 7 8
M V30 12 1 7 25
M V30 13 1 8 9
M V30 14 1 8 26
M V30 15 1 9 10
M V30 16 1 9 19
M V30 17 1 10 11
M V30 18 1 10 27
M V30 19 1 11 12
M V30 20 1 11 17
M V30 21 1 13 14
M V30 22 1 13 15
M V30 23 1 13 16
M V30 24 1 14 23
M V30 25 1 16 22
M V30 26 1 16 23
M V30 27 1 17 18
M V30 28 1 17 28
M V30 29 1 18 19
M V30 30 1 18 29
M V30 31 1 19 20
M V30 32 1 20 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -4,069.536362 | -65.980298 |
8f006bb2c4aef9ab532da40b85c0607bdc2cd4ffb0087cae6370e4ecb8f00688 | [H]OP(O)(O[Li])OC([H])([H])N1C2C([H])C([H])C(SC3C([H])C([H])C([H])C([H])C3[H])C([H])C2NC1N([H])C(O)OC([H])([H])[H] | [XYZ]
43
Li1 P1 H15 C16 S1 N3 O6
C 3.020 -1.113 -0.663
O 3.938 -1.441 0.387
C 4.529 -0.416 0.980
O 4.407 0.741 0.632
N 5.312 -0.836 2.023
C 5.951 0.063 2.856
N 6.468 1.180 2.436
C 7.016 1.772 3.562
C 7.662 2.992 3.677
C 8.085 3.371 4.948
S 8.882 4.923 5.227
C 9.925 5.072 3.810
C 10.219 6.352 3.349
C 11.075 6.521 2.269
C 11.633 5.419 1.634
C 11.345 4.141 2.098
C 10.506 3.968 3.188
C 7.838 2.557 6.062
C 7.195 1.332 5.945
C 6.799 0.946 4.675
N 6.147 -0.193 4.192
C 5.076 -0.808 4.995
O 4.077 0.118 5.219
P 3.004 0.756 4.104
O 3.637 1.952 3.431
O 2.481 -0.334 3.249
O 1.958 1.242 5.231
Li 4.675 1.883 2.009
H 2.505 -2.038 -0.924
H 3.562 -0.727 -1.530
H 2.301 -0.365 -0.314
H 5.189 -1.794 2.314
H 7.824 3.623 2.810
H 9.777 7.215 3.833
H 11.299 7.522 1.914
H 12.292 5.553 0.784
H 11.776 3.274 1.613
H 10.302 2.967 3.556
H 8.161 2.897 7.040
H 7.020 0.714 6.820
H 5.505 -1.113 5.957
H 4.710 -1.695 4.456
H 1.364 1.990 5.212[\XYZ] | [V2000]
ChemNLP 3D
43 45 0 0 0 0 0 0 0 0999 V2000
3.0200 -1.1128 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 -1.4407 0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5289 -0.4161 0.9800 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4071 0.7408 0.6319 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3115 -0.8365 2.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9506 0.0628 2.8563 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4684 1.1805 2.4359 N 0 0 0 0 0 2 0 0 0 0 0 0
7.0159 1.7717 3.5619 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6618 2.9922 3.6771 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0854 3.3712 4.9477 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8819 4.9232 5.2274 S 0 0 0 0 0 0 0 0 0 0 0 0
9.9252 5.0721 3.8103 C 0 0 0 0 0 3 0 0 0 0 0 0
10.2195 6.3523 3.3488 C 0 0 0 0 0 3 0 0 0 0 0 0
11.0746 6.5213 2.2686 C 0 0 0 0 0 3 0 0 0 0 0 0
11.6328 5.4190 1.6341 C 0 0 0 0 0 3 0 0 0 0 0 0
11.3448 4.1414 2.0978 C 0 0 0 0 0 3 0 0 0 0 0 0
10.5061 3.9684 3.1880 C 0 0 0 0 0 3 0 0 0 0 0 0
7.8376 2.5573 6.0619 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1949 1.3319 5.9453 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7992 0.9464 4.6750 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1467 -0.1928 4.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 -0.8078 4.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 0.1176 5.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 0.7563 4.1038 P 0 0 0 0 0 4 0 0 0 0 0 0
3.6375 1.9523 3.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 -0.3342 3.2490 O 0 0 0 0 0 1 0 0 0 0 0 0
1.9577 1.2421 5.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 1.8834 2.0094 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.5055 -2.0375 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -0.7271 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 -0.3654 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 -1.7941 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8241 3.6233 2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 7.2152 3.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2995 7.5221 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2915 5.5530 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7764 3.2740 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3015 2.9674 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1612 2.8968 7.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0196 0.7138 6.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 -1.1130 5.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -1.6948 4.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 1.9899 5.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 32 1 0
6 7 1 0
6 21 1 0
7 8 1 0
8 9 1 0
8 20 1 0
9 10 1 0
9 33 1 0
10 11 1 0
10 18 1 0
11 12 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 37 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 40 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 41 1 0
22 42 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
25 28 1 0
27 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.019974 -1.112780 -0.662863 0
M V30 2 O 3.937999 -1.440740 0.387060 0
M V30 3 C 4.528927 -0.416103 0.979990 0 VAL=3
M V30 4 O 4.407082 0.740799 0.631894 0 VAL=1
M V30 5 N 5.311542 -0.836483 2.022555 0
M V30 6 C 5.950617 0.062769 2.856261 0 VAL=3
M V30 7 N 6.468441 1.180467 2.435916 0 VAL=2
M V30 8 C 7.015870 1.771716 3.561920 0 VAL=3
M V30 9 C 7.661839 2.992187 3.677094 0 VAL=3
M V30 10 C 8.085354 3.371162 4.947698 0 VAL=3
M V30 11 S 8.881859 4.923206 5.227405 0
M V30 12 C 9.925185 5.072084 3.810289 0 VAL=3
M V30 13 C 10.219484 6.352292 3.348825 0 VAL=3
M V30 14 C 11.074584 6.521345 2.268580 0 VAL=3
M V30 15 C 11.632829 5.418990 1.634085 0 VAL=3
M V30 16 C 11.344809 4.141403 2.097801 0 VAL=3
M V30 17 C 10.506116 3.968412 3.187966 0 VAL=3
M V30 18 C 7.837575 2.557319 6.061885 0 VAL=3
M V30 19 C 7.194935 1.331941 5.945334 0 VAL=3
M V30 20 C 6.799170 0.946436 4.674951 0 VAL=3
M V30 21 N 6.146682 -0.192811 4.192057 0
M V30 22 C 5.075714 -0.807824 4.995208 0
M V30 23 O 4.077462 0.117555 5.219099 0
M V30 24 P 3.003837 0.756284 4.103841 0 VAL=4
M V30 25 O 3.637483 1.952337 3.430786 0
M V30 26 O 2.480996 -0.334219 3.248974 0 VAL=1
M V30 27 O 1.957715 1.242109 5.230557 0
M V30 28 Li 4.674784 1.883409 2.009446 0 VAL=1
M V30 29 H 2.505480 -2.037507 -0.924080 0
M V30 30 H 3.562104 -0.727139 -1.530287 0
M V30 31 H 2.301234 -0.365421 -0.314099 0
M V30 32 H 5.188699 -1.794138 2.313868 0
M V30 33 H 7.824060 3.623293 2.809884 0
M V30 34 H 9.776956 7.215190 3.833128 0
M V30 35 H 11.299472 7.522135 1.914072 0
M V30 36 H 12.291541 5.553049 0.784026 0
M V30 37 H 11.776361 3.274045 1.612574 0
M V30 38 H 10.301544 2.967356 3.556190 0
M V30 39 H 8.161159 2.896813 7.039818 0
M V30 40 H 7.019561 0.713849 6.819858 0
M V30 41 H 5.505232 -1.113032 5.956522 0
M V30 42 H 4.709985 -1.694807 4.456044 0
M V30 43 H 1.363547 1.989853 5.211969 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 5
M V30 8 1 5 6
M V30 9 1 5 32
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 8 9
M V30 14 1 8 20
M V30 15 1 9 10
M V30 16 1 9 33
M V30 17 1 10 11
M V30 18 1 10 18
M V30 19 1 11 12
M V30 20 1 12 13
M V30 21 1 12 17
M V30 22 1 13 14
M V30 23 1 13 34
M V30 24 1 14 15
M V30 25 1 14 35
M V30 26 1 15 16
M V30 27 1 15 36
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 38
M V30 31 1 18 19
M V30 32 1 18 39
M V30 33 1 19 20
M V30 34 1 19 40
M V30 35 1 20 21
M V30 36 1 21 22
M V30 37 1 22 23
M V30 38 1 22 41
M V30 39 1 22 42
M V30 40 1 23 24
M V30 41 1 24 25
M V30 42 1 24 26
M V30 43 1 24 27
M V30 44 1 25 28
M V30 45 1 27 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,981.821055 | -82.709267 |
a099113958ecddf654b9e4b554fee0e8a66540fad2f3abcaeb615bb3680c1aa1 | [H]OP(O)(O[Li])OC([H])([H])N1C2C([H])C([H])C(SC3C([H])C([H])C([H])C([H])C3[H])C([H])C2NC1N([H])C(O)OC([H])([H])[H] | [XYZ]
43
Li1 P1 H15 C16 S1 N3 O6
C 5.409 0.249 -0.593
O 5.075 0.673 0.737
C 3.822 0.334 1.104
O 3.078 -0.327 0.417
N 3.452 0.811 2.339
C 4.221 1.658 3.115
N 4.984 2.597 2.632
C 5.612 3.148 3.734
C 6.655 4.057 3.754
C 7.286 4.265 4.975
S 8.831 5.133 4.979
C 9.612 4.289 3.631
C 10.507 4.986 2.830
C 11.112 4.364 1.750
C 10.809 3.044 1.435
C 9.935 2.333 2.251
C 9.357 2.943 3.357
C 6.781 3.697 6.154
C 5.702 2.825 6.139
C 5.159 2.520 4.901
N 4.202 1.591 4.483
C 4.022 0.320 5.190
O 5.168 -0.457 5.150
P 6.312 -0.920 4.028
O 6.889 0.317 3.388
O 7.187 -1.884 4.719
O 5.401 -1.632 2.856
Li 6.279 1.230 2.070
H 6.404 0.640 -0.810
H 4.677 0.663 -1.291
H 5.402 -0.840 -0.651
H 2.520 0.565 2.626
H 7.017 4.520 2.841
H 10.724 6.028 3.049
H 11.814 4.916 1.135
H 11.255 2.569 0.571
H 9.715 1.289 2.038
H 8.708 2.357 4.000
H 7.282 3.910 7.097
H 5.354 2.358 7.050
H 3.162 -0.195 4.735
H 3.790 0.546 6.239
H 5.336 -2.586 2.853[\XYZ] | [V2000]
ChemNLP 3D
43 45 0 0 0 0 0 0 0 0999 V2000
5.4090 0.2489 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0748 0.6731 0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 0.3339 1.1044 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0785 -0.3268 0.4174 O 0 0 0 0 0 1 0 0 0 0 0 0
3.4522 0.8108 2.3386 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 1.6585 3.1150 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9842 2.5966 2.6317 N 0 0 0 0 0 2 0 0 0 0 0 0
5.6115 3.1475 3.7337 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6546 4.0570 3.7542 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2856 4.2645 4.9749 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8310 5.1327 4.9790 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6123 4.2893 3.6312 C 0 0 0 0 0 3 0 0 0 0 0 0
10.5069 4.9865 2.8296 C 0 0 0 0 0 3 0 0 0 0 0 0
11.1119 4.3638 1.7495 C 0 0 0 0 0 3 0 0 0 0 0 0
10.8092 3.0440 1.4348 C 0 0 0 0 0 3 0 0 0 0 0 0
9.9346 2.3326 2.2510 C 0 0 0 0 0 3 0 0 0 0 0 0
9.3573 2.9432 3.3573 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7814 3.6971 6.1540 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7021 2.8253 6.1387 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1592 2.5204 4.9011 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2021 1.5915 4.4827 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 0.3196 5.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1677 -0.4574 5.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3123 -0.9200 4.0277 P 0 0 0 0 0 4 0 0 0 0 0 0
6.8890 0.3168 3.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 -1.8843 4.7189 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4007 -1.6320 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 1.2299 2.0704 Li 0 0 0 0 0 1 0 0 0 0 0 0
6.4043 0.6402 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 0.6629 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 -0.8404 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 0.5650 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0170 4.5198 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7241 6.0281 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8139 4.9159 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2554 2.5690 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7149 1.2890 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7078 2.3566 3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2815 3.9104 7.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3544 2.3576 7.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 -0.1948 4.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 0.5461 6.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3361 -2.5859 2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 32 1 0
6 7 1 0
6 21 1 0
7 8 1 0
8 9 1 0
8 20 1 0
9 10 1 0
9 33 1 0
10 11 1 0
10 18 1 0
11 12 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 37 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 40 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 41 1 0
22 42 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
25 28 1 0
27 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.408974 0.248932 -0.593127 0
M V30 2 O 5.074766 0.673149 0.737324 0
M V30 3 C 3.821553 0.333880 1.104444 0 VAL=3
M V30 4 O 3.078478 -0.326827 0.417410 0 VAL=1
M V30 5 N 3.452210 0.810788 2.338594 0
M V30 6 C 4.220838 1.658473 3.115020 0 VAL=3
M V30 7 N 4.984236 2.596595 2.631677 0 VAL=2
M V30 8 C 5.611516 3.147519 3.733659 0 VAL=3
M V30 9 C 6.654552 4.057014 3.754169 0 VAL=3
M V30 10 C 7.285573 4.264504 4.974851 0 VAL=3
M V30 11 S 8.831025 5.132699 4.978967 0
M V30 12 C 9.612266 4.289332 3.631232 0 VAL=3
M V30 13 C 10.506916 4.986478 2.829592 0 VAL=3
M V30 14 C 11.111870 4.363849 1.749522 0 VAL=3
M V30 15 C 10.809245 3.044047 1.434788 0 VAL=3
M V30 16 C 9.934607 2.332612 2.251042 0 VAL=3
M V30 17 C 9.357319 2.943238 3.357292 0 VAL=3
M V30 18 C 6.781365 3.697089 6.154030 0 VAL=3
M V30 19 C 5.702135 2.825283 6.138703 0 VAL=3
M V30 20 C 5.159226 2.520392 4.901071 0 VAL=3
M V30 21 N 4.202139 1.591481 4.482699 0
M V30 22 C 4.022261 0.319624 5.190213 0
M V30 23 O 5.167685 -0.457372 5.149823 0
M V30 24 P 6.312278 -0.919997 4.027743 0 VAL=4
M V30 25 O 6.889011 0.316844 3.388499 0
M V30 26 O 7.187412 -1.884257 4.718944 0 VAL=1
M V30 27 O 5.400740 -1.632034 2.856025 0
M V30 28 Li 6.278668 1.229923 2.070408 0 VAL=1
M V30 29 H 6.404273 0.640193 -0.810488 0
M V30 30 H 4.676632 0.662915 -1.290619 0
M V30 31 H 5.402368 -0.840367 -0.651081 0
M V30 32 H 2.520098 0.565026 2.625608 0
M V30 33 H 7.016982 4.519835 2.841249 0
M V30 34 H 10.724086 6.028116 3.048619 0
M V30 35 H 11.813898 4.915911 1.134562 0
M V30 36 H 11.255440 2.569046 0.570887 0
M V30 37 H 9.714931 1.289050 2.038134 0
M V30 38 H 8.707822 2.356603 3.999717 0
M V30 39 H 7.281532 3.910398 7.097237 0
M V30 40 H 5.354417 2.357575 7.050277 0
M V30 41 H 3.162116 -0.194808 4.734867 0
M V30 42 H 3.790281 0.546121 6.239211 0
M V30 43 H 5.336084 -2.585867 2.852673 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 5
M V30 8 1 5 6
M V30 9 1 5 32
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 8 9
M V30 14 1 8 20
M V30 15 1 9 10
M V30 16 1 9 33
M V30 17 1 10 11
M V30 18 1 10 18
M V30 19 1 11 12
M V30 20 1 12 13
M V30 21 1 12 17
M V30 22 1 13 14
M V30 23 1 13 34
M V30 24 1 14 15
M V30 25 1 14 35
M V30 26 1 15 16
M V30 27 1 15 36
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 38
M V30 31 1 18 19
M V30 32 1 18 39
M V30 33 1 19 20
M V30 34 1 19 40
M V30 35 1 20 21
M V30 36 1 21 22
M V30 37 1 22 23
M V30 38 1 22 41
M V30 39 1 22 42
M V30 40 1 23 24
M V30 41 1 24 25
M V30 42 1 24 26
M V30 43 1 24 27
M V30 44 1 25 28
M V30 45 1 27 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,981.803587 | -82.70265 |
43a477d279930a66ef1cceb09025cb0b966062672faf256299ede30e2f3d8507 | [H]OP(O)(O[Li])OC([H])([H])N1C2C([H])C([H])C(SC3C([H])C([H])C([H])C([H])C3[H])C([H])C2NC1N([H])C(O)OC([H])([H])[H] | [XYZ]
43
Li1 P1 H15 C16 S1 N3 O6
C 2.287 0.438 4.257
O 3.280 0.845 3.298
C 3.045 0.385 2.053
O 2.088 -0.286 1.761
N 3.993 0.744 1.135
C 5.110 1.527 1.373
N 5.142 2.510 2.228
C 6.435 3.001 2.159
C 7.040 3.930 2.987
C 8.421 4.059 2.886
S 9.293 4.936 4.157
C 8.492 4.238 5.571
C 7.986 2.937 5.588
C 7.320 2.461 6.709
C 7.192 3.259 7.841
C 7.750 4.532 7.846
C 8.389 5.025 6.717
C 9.136 3.410 1.870
C 8.512 2.530 0.993
C 7.160 2.288 1.195
N 6.269 1.363 0.650
C 6.720 0.030 0.234
O 6.918 -0.800 1.325
P 7.372 -0.559 2.929
O 8.637 0.190 3.041
O 6.143 -0.050 3.651
O 7.652 -2.095 3.308
Li 5.078 1.315 3.762
H 2.561 0.899 5.209
H 2.285 -0.652 4.347
H 1.300 0.788 3.934
H 3.903 0.281 0.239
H 6.476 4.462 3.743
H 8.108 2.287 4.729
H 6.917 1.452 6.707
H 6.665 2.885 8.712
H 7.672 5.154 8.734
H 8.802 6.023 6.719
H 10.204 3.558 1.804
H 9.091 2.003 0.241
H 7.643 0.159 -0.345
H 5.946 -0.414 -0.414
H 7.079 -2.856 3.230[\XYZ] | [V2000]
ChemNLP 3D
43 45 0 0 0 0 0 0 0 0999 V2000
2.2874 0.4381 4.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 0.8447 3.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 0.3847 2.0528 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0883 -0.2863 1.7609 O 0 0 0 0 0 1 0 0 0 0 0 0
3.9931 0.7442 1.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1100 1.5266 1.3727 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1420 2.5097 2.2283 N 0 0 0 0 0 2 0 0 0 0 0 0
6.4346 3.0010 2.1594 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0396 3.9297 2.9874 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4213 4.0586 2.8860 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2932 4.9355 4.1565 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4921 4.2377 5.5714 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9859 2.9374 5.5881 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3202 2.4613 6.7086 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1924 3.2593 7.8408 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7495 4.5318 7.8465 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3889 5.0253 6.7166 C 0 0 0 0 0 3 0 0 0 0 0 0
9.1357 3.4104 1.8698 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5116 2.5304 0.9929 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1604 2.2884 1.1945 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2687 1.3633 0.6502 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7195 0.0303 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9176 -0.8002 1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3718 -0.5586 2.9293 P 0 0 0 0 0 4 0 0 0 0 0 0
8.6372 0.1896 3.0409 O 0 0 0 0 0 1 0 0 0 0 0 0
6.1430 -0.0498 3.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6518 -2.0948 3.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 1.3149 3.7623 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.5605 0.8994 5.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 -0.6521 4.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 0.7881 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9028 0.2809 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4761 4.4621 3.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1084 2.2868 4.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9168 1.4518 6.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6650 2.8855 8.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6719 5.1536 8.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8017 6.0227 6.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2037 3.5584 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0906 2.0029 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6433 0.1588 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9459 -0.4142 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0789 -2.8558 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 32 1 0
6 7 1 0
6 21 1 0
7 8 1 0
8 9 1 0
8 20 1 0
9 10 1 0
9 33 1 0
10 11 1 0
10 18 1 0
11 12 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 37 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 40 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 41 1 0
22 42 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
26 28 1 0
27 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.287397 0.438118 4.257493 0
M V30 2 O 3.279969 0.844662 3.298323 0
M V30 3 C 3.044981 0.384749 2.052772 0 VAL=3
M V30 4 O 2.088255 -0.286305 1.760867 0 VAL=1
M V30 5 N 3.993134 0.744214 1.134873 0
M V30 6 C 5.109973 1.526596 1.372695 0 VAL=3
M V30 7 N 5.142006 2.509694 2.228304 0 VAL=2
M V30 8 C 6.434610 3.000995 2.159438 0 VAL=3
M V30 9 C 7.039571 3.929748 2.987420 0 VAL=3
M V30 10 C 8.421258 4.058640 2.886019 0 VAL=3
M V30 11 S 9.293214 4.935500 4.156512 0
M V30 12 C 8.492148 4.237654 5.571352 0 VAL=3
M V30 13 C 7.985851 2.937393 5.588081 0 VAL=3
M V30 14 C 7.320234 2.461303 6.708636 0 VAL=3
M V30 15 C 7.192439 3.259299 7.840807 0 VAL=3
M V30 16 C 7.749530 4.531812 7.846477 0 VAL=3
M V30 17 C 8.388878 5.025342 6.716612 0 VAL=3
M V30 18 C 9.135655 3.410378 1.869848 0 VAL=3
M V30 19 C 8.511569 2.530430 0.992933 0 VAL=3
M V30 20 C 7.160380 2.288418 1.194507 0 VAL=3
M V30 21 N 6.268707 1.363322 0.650156 0
M V30 22 C 6.719545 0.030331 0.234265 0
M V30 23 O 6.917610 -0.800239 1.324818 0
M V30 24 P 7.371767 -0.558633 2.929257 0 VAL=4
M V30 25 O 8.637159 0.189604 3.040913 0 VAL=1
M V30 26 O 6.143018 -0.049849 3.650988 0
M V30 27 O 7.651750 -2.094849 3.307973 0
M V30 28 Li 5.078258 1.314933 3.762277 0 VAL=1
M V30 29 H 2.560513 0.899358 5.208901 0
M V30 30 H 2.284640 -0.652141 4.347356 0
M V30 31 H 1.300352 0.788094 3.933607 0
M V30 32 H 3.902798 0.280927 0.238993 0
M V30 33 H 6.476054 4.462148 3.743154 0
M V30 34 H 8.108423 2.286769 4.729435 0
M V30 35 H 6.916752 1.451820 6.706875 0
M V30 36 H 6.664979 2.885470 8.711994 0
M V30 37 H 7.671893 5.153623 8.734150 0
M V30 38 H 8.801655 6.022697 6.718734 0
M V30 39 H 10.203663 3.558394 1.803966 0
M V30 40 H 9.090574 2.002872 0.241231 0
M V30 41 H 7.643262 0.158832 -0.344999 0
M V30 42 H 5.945891 -0.414230 -0.413512 0
M V30 43 H 7.078870 -2.855841 3.229701 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 5
M V30 8 1 5 6
M V30 9 1 5 32
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 8 9
M V30 14 1 8 20
M V30 15 1 9 10
M V30 16 1 9 33
M V30 17 1 10 11
M V30 18 1 10 18
M V30 19 1 11 12
M V30 20 1 12 13
M V30 21 1 12 17
M V30 22 1 13 14
M V30 23 1 13 34
M V30 24 1 14 15
M V30 25 1 14 35
M V30 26 1 15 16
M V30 27 1 15 36
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 38
M V30 31 1 18 19
M V30 32 1 18 39
M V30 33 1 19 20
M V30 34 1 19 40
M V30 35 1 20 21
M V30 36 1 21 22
M V30 37 1 22 23
M V30 38 1 22 41
M V30 39 1 22 42
M V30 40 1 23 24
M V30 41 1 24 25
M V30 42 1 24 26
M V30 43 1 24 27
M V30 44 1 26 28
M V30 45 1 27 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,981.801433 | -82.696319 |
a47fadd1a8592f9361ba1aa6f7764c659ef21194f3ab4d2cc42474327ea0ecf3 | [H]OP(O)(O[Li])OC([H])([H])N1C2C([H])C([H])C(SC3C([H])C([H])C([H])C([H])C3[H])C([H])C2NC1N([H])C(O)OC([H])([H])[H] | [XYZ]
43
Li1 P1 H15 C16 S1 N3 O6
C 2.680 0.229 -0.475
O 3.979 0.660 -0.059
C 4.963 -0.217 -0.201
O 4.807 -1.344 -0.657
N 6.176 0.243 0.181
C 6.375 1.256 1.117
N 7.327 2.138 1.010
C 7.250 2.903 2.155
C 8.027 3.981 2.567
C 7.727 4.559 3.793
S 8.654 5.986 4.282
C 9.015 5.672 5.979
C 9.147 4.392 6.512
C 9.485 4.225 7.847
C 9.708 5.331 8.658
C 9.591 6.609 8.124
C 9.245 6.781 6.792
C 6.668 4.082 4.583
C 5.893 3.005 4.188
C 6.204 2.420 2.967
N 5.656 1.354 2.276
C 4.580 0.507 2.796
O 4.687 -0.804 2.342
P 5.125 -2.162 3.307
O 5.218 -3.205 2.240
O 6.247 -1.830 4.202
O 3.738 -2.397 4.113
Li 4.686 -2.212 0.887
H 2.000 1.059 -0.289
H 2.367 -0.649 0.106
H 2.692 -0.019 -1.540
H 6.989 -0.284 -0.111
H 8.840 4.354 1.957
H 8.988 3.522 5.883
H 9.583 3.224 8.253
H 9.973 5.200 9.700
H 9.764 7.476 8.750
H 9.146 7.779 6.379
H 6.447 4.575 5.523
H 5.082 2.647 4.811
H 3.617 0.931 2.474
H 4.652 0.555 3.891
H 3.644 -2.353 5.068[\XYZ] | [V2000]
ChemNLP 3D
43 45 0 0 0 0 0 0 0 0999 V2000
2.6805 0.2288 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 0.6604 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 -0.2170 -0.2010 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8075 -1.3438 -0.6571 O 0 0 0 0 0 1 0 0 0 0 0 0
6.1761 0.2429 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3748 1.2555 1.1166 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3266 2.1382 1.0095 N 0 0 0 0 0 2 0 0 0 0 0 0
7.2500 2.9028 2.1553 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0272 3.9810 2.5670 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7271 4.5588 3.7930 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6541 5.9863 4.2818 S 0 0 0 0 0 0 0 0 0 0 0 0
9.0148 5.6722 5.9788 C 0 0 0 0 0 3 0 0 0 0 0 0
9.1465 4.3917 6.5117 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4851 4.2253 7.8468 C 0 0 0 0 0 3 0 0 0 0 0 0
9.7077 5.3310 8.6577 C 0 0 0 0 0 3 0 0 0 0 0 0
9.5914 6.6086 8.1237 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2451 6.7812 6.7923 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6676 4.0823 4.5835 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8934 3.0051 4.1878 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2037 2.4196 2.9667 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6561 1.3543 2.2760 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5801 0.5066 2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6870 -0.8042 2.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 -2.1620 3.3067 P 0 0 0 0 0 4 0 0 0 0 0 0
5.2175 -3.2046 2.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2474 -1.8297 4.2015 O 0 0 0 0 0 1 0 0 0 0 0 0
3.7384 -2.3965 4.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 -2.2116 0.8873 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.0001 1.0586 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3669 -0.6487 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6919 -0.0187 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9894 -0.2836 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8400 4.3542 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9881 3.5223 5.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5829 3.2243 8.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9727 5.1999 9.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7636 7.4763 8.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1465 7.7785 6.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 4.5754 5.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0823 2.6473 4.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 0.9312 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 0.5547 3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 -2.3525 5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 32 1 0
6 7 1 0
6 21 1 0
7 8 1 0
8 9 1 0
8 20 1 0
9 10 1 0
9 33 1 0
10 11 1 0
10 18 1 0
11 12 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 37 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 40 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 41 1 0
22 42 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
25 28 1 0
27 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.680488 0.228849 -0.474502 0
M V30 2 O 3.978822 0.660396 -0.058793 0
M V30 3 C 4.963160 -0.216975 -0.201008 0 VAL=3
M V30 4 O 4.807473 -1.343838 -0.657119 0 VAL=1
M V30 5 N 6.176087 0.242949 0.181034 0
M V30 6 C 6.374816 1.255532 1.116635 0 VAL=3
M V30 7 N 7.326638 2.138244 1.009504 0 VAL=2
M V30 8 C 7.250027 2.902762 2.155285 0 VAL=3
M V30 9 C 8.027197 3.981045 2.566991 0 VAL=3
M V30 10 C 7.727056 4.558814 3.793032 0 VAL=3
M V30 11 S 8.654083 5.986271 4.281756 0
M V30 12 C 9.014841 5.672169 5.978769 0 VAL=3
M V30 13 C 9.146539 4.391708 6.511662 0 VAL=3
M V30 14 C 9.485140 4.225347 7.846786 0 VAL=3
M V30 15 C 9.707706 5.331030 8.657662 0 VAL=3
M V30 16 C 9.591442 6.608580 8.123728 0 VAL=3
M V30 17 C 9.245116 6.781160 6.792265 0 VAL=3
M V30 18 C 6.667645 4.082326 4.583453 0 VAL=3
M V30 19 C 5.893400 3.005134 4.187850 0 VAL=3
M V30 20 C 6.203675 2.419556 2.966705 0 VAL=3
M V30 21 N 5.656100 1.354296 2.276026 0
M V30 22 C 4.580108 0.506575 2.796189 0
M V30 23 O 4.686959 -0.804174 2.342071 0
M V30 24 P 5.124959 -2.161994 3.306724 0 VAL=4
M V30 25 O 5.217519 -3.204646 2.239802 0
M V30 26 O 6.247392 -1.829698 4.201526 0 VAL=1
M V30 27 O 3.738450 -2.396528 4.113251 0
M V30 28 Li 4.686029 -2.211632 0.887325 0 VAL=1
M V30 29 H 2.000052 1.058609 -0.289497 0
M V30 30 H 2.366892 -0.648746 0.106067 0
M V30 31 H 2.691857 -0.018698 -1.539601 0
M V30 32 H 6.989396 -0.283565 -0.110575 0
M V30 33 H 8.839986 4.354212 1.956721 0
M V30 34 H 8.988073 3.522260 5.883298 0
M V30 35 H 9.582947 3.224296 8.252863 0
M V30 36 H 9.972683 5.199917 9.700107 0
M V30 37 H 9.763630 7.476313 8.750392 0
M V30 38 H 9.146498 7.778506 6.378665 0
M V30 39 H 6.447040 4.575388 5.523486 0
M V30 40 H 5.082315 2.647291 4.810907 0
M V30 41 H 3.617472 0.931208 2.473632 0
M V30 42 H 4.651657 0.554693 3.891131 0
M V30 43 H 3.644278 -2.352517 5.068311 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 5
M V30 8 1 5 6
M V30 9 1 5 32
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 8 9
M V30 14 1 8 20
M V30 15 1 9 10
M V30 16 1 9 33
M V30 17 1 10 11
M V30 18 1 10 18
M V30 19 1 11 12
M V30 20 1 12 13
M V30 21 1 12 17
M V30 22 1 13 14
M V30 23 1 13 34
M V30 24 1 14 15
M V30 25 1 14 35
M V30 26 1 15 16
M V30 27 1 15 36
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 38
M V30 31 1 18 19
M V30 32 1 18 39
M V30 33 1 19 20
M V30 34 1 19 40
M V30 35 1 20 21
M V30 36 1 21 22
M V30 37 1 22 23
M V30 38 1 22 41
M V30 39 1 22 42
M V30 40 1 23 24
M V30 41 1 24 25
M V30 42 1 24 26
M V30 43 1 24 27
M V30 44 1 25 28
M V30 45 1 27 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,981.804368 | -82.673984 |
1cd4e8eb66bb3a2ea084e6fa1af5d5e28009bd9ab1a9eda7fa227cda95b265d6 | [H]OP(O)(O)OC([H])([H])N1C2C([H])C([H])C(SC3C([H])C([H])C([H])C([H])C3[H])C([H])C2NC1N([H])C(O)OC([H])([H])[H].[Li] | [XYZ]
43
Li1 P1 H15 C16 S1 N3 O6
C 3.574 2.948 -2.440
O 4.209 2.373 -1.295
C 4.412 1.065 -1.348
O 4.091 0.343 -2.261
N 5.056 0.549 -0.239
C 5.469 1.227 0.884
N 5.238 2.477 1.159
C 5.813 2.709 2.391
C 5.860 3.872 3.151
C 6.499 3.812 4.385
S 6.480 5.269 5.389
C 8.090 5.272 6.116
C 9.219 4.789 5.458
C 10.463 4.864 6.066
C 10.596 5.437 7.324
C 9.474 5.938 7.972
C 8.225 5.854 7.375
C 7.072 2.618 4.850
C 7.059 1.457 4.087
C 6.423 1.524 2.851
N 6.230 0.590 1.843
C 6.485 -0.827 2.030
O 5.765 -1.249 3.155
P 6.436 -2.347 4.325
O 7.897 -2.213 4.312
O 5.591 -1.967 5.509
O 6.038 -3.781 3.733
Li 5.096 -0.439 4.741
H 3.499 4.018 -2.248
H 2.578 2.518 -2.576
H 4.174 2.769 -3.337
H 5.184 -0.451 -0.284
H 5.413 4.793 2.798
H 9.128 4.356 4.468
H 11.334 4.477 5.548
H 11.569 5.491 7.798
H 9.571 6.392 8.952
H 7.349 6.236 7.887
H 7.560 2.605 5.819
H 7.598 0.572 4.424
H 7.562 -0.979 2.188
H 6.166 -1.373 1.132
H 5.167 -4.180 3.763[\XYZ] | [V2000]
ChemNLP 3D
43 44 0 0 0 0 0 0 0 0999 V2000
3.5737 2.9484 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 2.3727 -1.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4125 1.0649 -1.3485 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0909 0.3426 -2.2613 O 0 0 0 0 0 1 0 0 0 0 0 0
5.0557 0.5491 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 1.2266 0.8844 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2378 2.4771 1.1592 N 0 0 0 0 0 2 0 0 0 0 0 0
5.8130 2.7091 2.3908 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8600 3.8716 3.1515 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4986 3.8124 4.3853 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4804 5.2685 5.3895 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0899 5.2720 6.1157 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2189 4.7889 5.4578 C 0 0 0 0 0 3 0 0 0 0 0 0
10.4633 4.8635 6.0658 C 0 0 0 0 0 3 0 0 0 0 0 0
10.5961 5.4369 7.3241 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4741 5.9384 7.9720 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2248 5.8542 7.3749 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0716 2.6184 4.8503 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0591 1.4570 4.0866 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4228 1.5238 2.8514 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2300 0.5898 1.8430 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4845 -0.8268 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7646 -1.2490 3.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4364 -2.3467 4.3255 P 0 0 0 0 0 4 0 0 0 0 0 0
7.8967 -2.2125 4.3118 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5914 -1.9673 5.5094 O 0 0 0 0 0 1 0 0 0 0 0 0
6.0384 -3.7810 3.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0959 -0.4394 4.7411 Li 0 0 0 0 0 15 0 0 0 0 0 0
3.4993 4.0184 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 2.5179 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 2.7693 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1838 -0.4513 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4134 4.7929 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1278 4.3560 4.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3337 4.4770 5.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5694 5.4910 7.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5708 6.3916 8.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3487 6.2357 7.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 2.6050 5.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5980 0.5717 4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 -0.9795 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 -1.3731 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1668 -4.1801 3.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 32 1 0
6 7 1 0
6 21 1 0
7 8 1 0
8 9 1 0
8 20 1 0
9 10 1 0
9 33 1 0
10 11 1 0
10 18 1 0
11 12 1 0
12 13 1 0
12 17 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 37 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 40 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 41 1 0
22 42 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.573693 2.948385 -2.439950 0
M V30 2 O 4.209396 2.372721 -1.295302 0
M V30 3 C 4.412476 1.064918 -1.348498 0 VAL=3
M V30 4 O 4.090855 0.342583 -2.261308 0 VAL=1
M V30 5 N 5.055657 0.549060 -0.238843 0
M V30 6 C 5.468509 1.226642 0.884388 0 VAL=3
M V30 7 N 5.237788 2.477109 1.159174 0 VAL=2
M V30 8 C 5.813039 2.709147 2.390812 0 VAL=3
M V30 9 C 5.860010 3.871630 3.151457 0 VAL=3
M V30 10 C 6.498591 3.812396 4.385315 0 VAL=3
M V30 11 S 6.480420 5.268548 5.389487 0
M V30 12 C 8.089884 5.271977 6.115748 0 VAL=3
M V30 13 C 9.218870 4.788908 5.457764 0 VAL=3
M V30 14 C 10.463318 4.863541 6.065845 0 VAL=3
M V30 15 C 10.596054 5.436857 7.324111 0 VAL=3
M V30 16 C 9.474127 5.938414 7.971954 0 VAL=3
M V30 17 C 8.224778 5.854167 7.374916 0 VAL=3
M V30 18 C 7.071592 2.618387 4.850275 0 VAL=3
M V30 19 C 7.059124 1.456991 4.086612 0 VAL=3
M V30 20 C 6.422775 1.523817 2.851436 0 VAL=3
M V30 21 N 6.230043 0.589821 1.843022 0
M V30 22 C 6.484530 -0.826803 2.029766 0
M V30 23 O 5.764616 -1.249010 3.155256 0
M V30 24 P 6.436372 -2.346650 4.325483 0 VAL=4
M V30 25 O 7.896696 -2.212532 4.311751 0 VAL=1
M V30 26 O 5.591351 -1.967277 5.509411 0 VAL=1
M V30 27 O 6.038415 -3.781048 3.733455 0
M V30 28 Li 5.095885 -0.439439 4.741075 0 VAL=-1
M V30 29 H 3.499255 4.018438 -2.248082 0
M V30 30 H 2.578300 2.517897 -2.575623 0
M V30 31 H 4.173770 2.769345 -3.336903 0
M V30 32 H 5.183757 -0.451283 -0.284180 0
M V30 33 H 5.413426 4.792937 2.797963 0
M V30 34 H 9.127809 4.355958 4.467767 0
M V30 35 H 11.333684 4.476992 5.547723 0
M V30 36 H 11.569426 5.491026 7.798095 0
M V30 37 H 9.570850 6.391588 8.952093 0
M V30 38 H 7.348736 6.235709 7.886969 0
M V30 39 H 7.559699 2.604985 5.819224 0
M V30 40 H 7.598049 0.571749 4.424120 0
M V30 41 H 7.562446 -0.979478 2.188017 0
M V30 42 H 6.165867 -1.373081 1.131683 0
M V30 43 H 5.166783 -4.180143 3.763264 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 5
M V30 8 1 5 6
M V30 9 1 5 32
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 8 9
M V30 14 1 8 20
M V30 15 1 9 10
M V30 16 1 9 33
M V30 17 1 10 11
M V30 18 1 10 18
M V30 19 1 11 12
M V30 20 1 12 13
M V30 21 1 12 17
M V30 22 1 13 14
M V30 23 1 13 34
M V30 24 1 14 15
M V30 25 1 14 35
M V30 26 1 15 16
M V30 27 1 15 36
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 38
M V30 31 1 18 19
M V30 32 1 18 39
M V30 33 1 19 20
M V30 34 1 19 40
M V30 35 1 20 21
M V30 36 1 21 22
M V30 37 1 22 23
M V30 38 1 22 41
M V30 39 1 22 42
M V30 40 1 23 24
M V30 41 1 24 25
M V30 42 1 24 26
M V30 43 1 24 27
M V30 44 1 27 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,981.79434 | -82.640791 |
b18ae3e2b94959173944ce380db0d3e3480a40109ce2ce472ee8458b8c35171d | [H]C1C([H])C2OC(C(O)O)C([H])C(O)C2C([H])C1NNC1C([H])C([H])C2OC(C(O[Li])O[Li])C([H])C(O)C2C1[H] | [XYZ]
40
Li2 H8 C20 N2 O8
O 2.794 0.377 0.821
C 2.070 -0.267 0.047
O 0.878 -0.000 -0.239
C 2.695 -1.498 -0.603
C 2.105 -2.303 -1.502
C 2.771 -3.499 -2.033
O 2.253 -4.251 -2.830
C 4.123 -3.704 -1.481
C 4.884 -4.818 -1.844
C 6.139 -5.033 -1.286
N 6.806 -6.204 -1.658
N 7.895 -6.390 -1.021
C 8.553 -7.572 -1.342
C 8.021 -8.540 -2.221
C 8.717 -9.695 -2.479
C 9.965 -9.909 -1.866
O 10.614 -11.051 -2.144
C 11.823 -11.314 -1.608
C 12.493 -12.716 -2.049
O 13.554 -12.922 -1.458
O 11.872 -13.346 -2.896
C 12.427 -10.450 -0.760
C 11.832 -9.193 -0.367
O 12.338 -8.382 0.400
C 10.509 -8.955 -0.993
C 9.788 -7.791 -0.736
C 6.669 -4.099 -0.375
C 5.935 -2.991 -0.015
C 4.662 -2.803 -0.554
O 3.956 -1.703 -0.131
Li -0.645 0.598 -0.399
Li 4.358 -0.246 1.141
H 1.099 -2.077 -1.849
H 4.476 -5.522 -2.561
H 7.054 -8.363 -2.681
H 8.327 -10.452 -3.149
H 13.397 -10.709 -0.352
H 10.204 -7.052 -0.059
H 7.656 -4.266 0.042
H 6.328 -2.262 0.698[\XYZ] | [V2000]
ChemNLP 3D
40 43 0 0 0 0 0 0 0 0999 V2000
2.7943 0.3769 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 -0.2665 0.0467 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8781 -0.0004 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -1.4978 -0.6033 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1050 -2.3028 -1.5024 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7709 -3.4986 -2.0332 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2532 -4.2513 -2.8304 O 0 0 0 0 0 1 0 0 0 0 0 0
4.1230 -3.7038 -1.4807 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8836 -4.8181 -1.8442 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1390 -5.0331 -1.2864 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8058 -6.2045 -1.6578 N 0 0 0 0 0 2 0 0 0 0 0 0
7.8947 -6.3901 -1.0207 N 0 0 0 0 0 2 0 0 0 0 0 0
8.5532 -7.5717 -1.3418 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0206 -8.5404 -2.2208 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7167 -9.6948 -2.4786 C 0 0 0 0 0 3 0 0 0 0 0 0
9.9648 -9.9086 -1.8664 C 0 0 0 0 0 3 0 0 0 0 0 0
10.6139 -11.0507 -2.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8225 -11.3141 -1.6081 C 0 0 0 0 0 3 0 0 0 0 0 0
12.4933 -12.7156 -2.0487 C 0 0 0 0 0 3 0 0 0 0 0 0
13.5536 -12.9224 -1.4584 O 0 0 0 0 0 1 0 0 0 0 0 0
11.8723 -13.3459 -2.8958 O 0 0 0 0 0 1 0 0 0 0 0 0
12.4270 -10.4495 -0.7600 C 0 0 0 0 0 3 0 0 0 0 0 0
11.8317 -9.1927 -0.3666 C 0 0 0 0 0 3 0 0 0 0 0 0
12.3382 -8.3823 0.3999 O 0 0 0 0 0 1 0 0 0 0 0 0
10.5094 -8.9553 -0.9927 C 0 0 0 0 0 3 0 0 0 0 0 0
9.7881 -7.7911 -0.7356 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6687 -4.0987 -0.3752 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9351 -2.9907 -0.0146 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6624 -2.8028 -0.5540 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9562 -1.7032 -0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 0.5982 -0.3989 Li 0 0 0 0 0 1 0 0 0 0 0 0
4.3577 -0.2458 1.1412 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.0990 -2.0774 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 -5.5223 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0543 -8.3630 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 -10.4522 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3972 -10.7085 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2045 -7.0516 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6557 -4.2662 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3276 -2.2617 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 32 1 0
2 3 1 0
2 4 1 0
3 31 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 33 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 29 1 0
9 10 1 0
9 34 1 0
10 11 1 0
10 27 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 26 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 25 1 0
17 18 1 0
18 19 1 0
18 22 1 0
19 20 1 0
19 21 1 0
22 23 1 0
22 37 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 38 1 0
27 28 1 0
27 39 1 0
28 29 1 0
28 40 1 0
29 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 43 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.794291 0.376912 0.821353 0
M V30 2 C 2.070442 -0.266520 0.046731 0 VAL=3
M V30 3 O 0.878149 -0.000394 -0.238861 0
M V30 4 C 2.695202 -1.497777 -0.603321 0 VAL=3
M V30 5 C 2.105000 -2.302811 -1.502446 0 VAL=3
M V30 6 C 2.770878 -3.498582 -2.033224 0 VAL=3
M V30 7 O 2.253172 -4.251330 -2.830385 0 VAL=1
M V30 8 C 4.123023 -3.703756 -1.480655 0 VAL=3
M V30 9 C 4.883631 -4.818072 -1.844185 0 VAL=3
M V30 10 C 6.138974 -5.033054 -1.286414 0 VAL=3
M V30 11 N 6.805812 -6.204472 -1.657801 0 VAL=2
M V30 12 N 7.894725 -6.390076 -1.020713 0 VAL=2
M V30 13 C 8.553191 -7.571696 -1.341838 0 VAL=3
M V30 14 C 8.020571 -8.540439 -2.220815 0 VAL=3
M V30 15 C 8.716713 -9.694813 -2.478600 0 VAL=3
M V30 16 C 9.964822 -9.908593 -1.866414 0 VAL=3
M V30 17 O 10.613933 -11.050716 -2.144282 0
M V30 18 C 11.822542 -11.314060 -1.608126 0 VAL=3
M V30 19 C 12.493347 -12.715576 -2.048674 0 VAL=3
M V30 20 O 13.553606 -12.922446 -1.458427 0 VAL=1
M V30 21 O 11.872275 -13.345862 -2.895790 0 VAL=1
M V30 22 C 12.427038 -10.449545 -0.760033 0 VAL=3
M V30 23 C 11.831674 -9.192673 -0.366636 0 VAL=3
M V30 24 O 12.338174 -8.382329 0.399860 0 VAL=1
M V30 25 C 10.509431 -8.955272 -0.992727 0 VAL=3
M V30 26 C 9.788069 -7.791134 -0.735592 0 VAL=3
M V30 27 C 6.668688 -4.098714 -0.375217 0 VAL=3
M V30 28 C 5.935073 -2.990673 -0.014565 0 VAL=3
M V30 29 C 4.662434 -2.802819 -0.553966 0 VAL=3
M V30 30 O 3.956190 -1.703165 -0.130922 0
M V30 31 Li -0.645462 0.598190 -0.398938 0 VAL=1
M V30 32 Li 4.357681 -0.245816 1.141215 0 VAL=1
M V30 33 H 1.099032 -2.077408 -1.848742 0
M V30 34 H 4.475997 -5.522328 -2.561409 0
M V30 35 H 7.054274 -8.362984 -2.681258 0
M V30 36 H 8.327376 -10.452162 -3.148929 0
M V30 37 H 13.397200 -10.708533 -0.352422 0
M V30 38 H 10.204490 -7.051625 -0.059444 0
M V30 39 H 7.655672 -4.266189 0.042318 0
M V30 40 H 6.327569 -2.261691 0.698194 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 32
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 31
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 33
M V30 10 1 6 7
M V30 11 1 6 8
M V30 12 1 8 9
M V30 13 1 8 29
M V30 14 1 9 10
M V30 15 1 9 34
M V30 16 1 10 11
M V30 17 1 10 27
M V30 18 1 11 12
M V30 19 1 12 13
M V30 20 1 13 14
M V30 21 1 13 26
M V30 22 1 14 15
M V30 23 1 14 35
M V30 24 1 15 16
M V30 25 1 15 36
M V30 26 1 16 17
M V30 27 1 16 25
M V30 28 1 17 18
M V30 29 1 18 19
M V30 30 1 18 22
M V30 31 1 19 20
M V30 32 1 19 21
M V30 33 1 22 23
M V30 34 1 22 37
M V30 35 1 23 24
M V30 36 1 23 25
M V30 37 1 25 26
M V30 38 1 26 38
M V30 39 1 27 28
M V30 40 1 27 39
M V30 41 1 28 29
M V30 42 1 28 40
M V30 43 1 29 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,493.449186 | -86.976996 |
4673f3bbd09cc98006a04839279f1a22cf50f3b0bf545f4bd4163dabc633e1a7 | [H]C1C([H])C2OC(C(O)O)C([H])C(O)C2C([H])C1NNC1C([H])C([H])C2OC(C(O[Li])O[Li])C([H])C(O)C2C1[H] | [XYZ]
40
Li2 H8 C20 N2 O8
O 2.142 0.321 0.037
C 1.673 -0.659 -0.561
O 0.495 -0.774 -0.975
C 2.629 -1.827 -0.799
C 2.367 -2.935 -1.509
C 3.368 -3.991 -1.707
O 3.173 -4.970 -2.393
C 4.631 -3.735 -0.988
C 5.663 -4.673 -1.011
C 6.848 -4.433 -0.320
N 7.900 -5.353 -0.266
N 7.792 -6.289 -1.125
C 8.804 -7.240 -1.069
C 9.910 -7.138 -0.198
C 10.866 -8.122 -0.179
C 10.736 -9.236 -1.028
O 11.680 -10.188 -0.959
C 11.620 -11.290 -1.734
C 12.814 -12.355 -1.521
O 12.687 -13.342 -2.246
O 13.650 -12.036 -0.685
C 10.606 -11.481 -2.612
C 9.530 -10.532 -2.791
O 8.598 -10.666 -3.574
C 9.650 -9.347 -1.909
C 8.690 -8.335 -1.922
C 7.006 -3.240 0.406
C 5.998 -2.300 0.430
C 4.815 -2.548 -0.265
O 3.832 -1.589 -0.204
Li -1.091 -0.579 -1.369
Li 3.770 0.214 0.565
H 1.393 -3.072 -1.973
H 5.527 -5.598 -1.561
H 9.991 -6.271 0.449
H 11.725 -8.067 0.481
H 10.598 -12.389 -3.204
H 7.846 -8.413 -2.599
H 7.933 -3.068 0.942
H 6.108 -1.368 0.989[\XYZ] | [V2000]
ChemNLP 3D
40 43 0 0 0 0 0 0 0 0999 V2000
2.1422 0.3211 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 -0.6589 -0.5605 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4948 -0.7742 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 -1.8266 -0.7985 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3668 -2.9353 -1.5094 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3677 -3.9908 -1.7066 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1729 -4.9705 -2.3931 O 0 0 0 0 0 1 0 0 0 0 0 0
4.6309 -3.7354 -0.9877 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6635 -4.6729 -1.0106 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8481 -4.4333 -0.3196 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9002 -5.3533 -0.2658 N 0 0 0 0 0 2 0 0 0 0 0 0
7.7919 -6.2887 -1.1253 N 0 0 0 0 0 2 0 0 0 0 0 0
8.8037 -7.2402 -1.0688 C 0 0 0 0 0 3 0 0 0 0 0 0
9.9102 -7.1384 -0.1980 C 0 0 0 0 0 3 0 0 0 0 0 0
10.8663 -8.1222 -0.1790 C 0 0 0 0 0 3 0 0 0 0 0 0
10.7359 -9.2363 -1.0276 C 0 0 0 0 0 3 0 0 0 0 0 0
11.6799 -10.1876 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 -11.2897 -1.7344 C 0 0 0 0 0 3 0 0 0 0 0 0
12.8140 -12.3548 -1.5210 C 0 0 0 0 0 3 0 0 0 0 0 0
12.6867 -13.3415 -2.2460 O 0 0 0 0 0 1 0 0 0 0 0 0
13.6504 -12.0355 -0.6853 O 0 0 0 0 0 1 0 0 0 0 0 0
10.6063 -11.4809 -2.6121 C 0 0 0 0 0 3 0 0 0 0 0 0
9.5304 -10.5323 -2.7909 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5979 -10.6662 -3.5741 O 0 0 0 0 0 1 0 0 0 0 0 0
9.6496 -9.3466 -1.9094 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6903 -8.3350 -1.9219 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0065 -3.2404 0.4057 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9977 -2.2998 0.4300 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8155 -2.5484 -0.2655 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8322 -1.5890 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 -0.5788 -1.3694 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.7704 0.2143 0.5654 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.3929 -3.0722 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 -5.5975 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9908 -6.2712 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7247 -8.0674 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5978 -12.3886 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8458 -8.4128 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9330 -3.0680 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 -1.3679 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 32 1 0
2 3 1 0
2 4 1 0
3 31 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 33 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 29 1 0
9 10 1 0
9 34 1 0
10 11 1 0
10 27 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 26 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 25 1 0
17 18 1 0
18 19 1 0
18 22 1 0
19 20 1 0
19 21 1 0
22 23 1 0
22 37 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 38 1 0
27 28 1 0
27 39 1 0
28 29 1 0
28 40 1 0
29 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 43 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.142185 0.321081 0.036558 0
M V30 2 C 1.673302 -0.658928 -0.560516 0 VAL=3
M V30 3 O 0.494754 -0.774193 -0.974710 0
M V30 4 C 2.628593 -1.826552 -0.798534 0 VAL=3
M V30 5 C 2.366788 -2.935313 -1.509450 0 VAL=3
M V30 6 C 3.367719 -3.990791 -1.706622 0 VAL=3
M V30 7 O 3.172897 -4.970473 -2.393097 0 VAL=1
M V30 8 C 4.630917 -3.735390 -0.987653 0 VAL=3
M V30 9 C 5.663458 -4.672881 -1.010598 0 VAL=3
M V30 10 C 6.848125 -4.433321 -0.319571 0 VAL=3
M V30 11 N 7.900248 -5.353311 -0.265793 0 VAL=2
M V30 12 N 7.791913 -6.288719 -1.125299 0 VAL=2
M V30 13 C 8.803717 -7.240157 -1.068824 0 VAL=3
M V30 14 C 9.910197 -7.138355 -0.198030 0 VAL=3
M V30 15 C 10.866264 -8.122192 -0.179019 0 VAL=3
M V30 16 C 10.735890 -9.236287 -1.027638 0 VAL=3
M V30 17 O 11.679894 -10.187648 -0.958943 0
M V30 18 C 11.619876 -11.289657 -1.734422 0 VAL=3
M V30 19 C 12.814029 -12.354811 -1.520966 0 VAL=3
M V30 20 O 12.686739 -13.341512 -2.245990 0 VAL=1
M V30 21 O 13.650364 -12.035535 -0.685309 0 VAL=1
M V30 22 C 10.606301 -11.480859 -2.612064 0 VAL=3
M V30 23 C 9.530368 -10.532339 -2.790898 0 VAL=3
M V30 24 O 8.597935 -10.666241 -3.574098 0 VAL=1
M V30 25 C 9.649641 -9.346586 -1.909386 0 VAL=3
M V30 26 C 8.690299 -8.335050 -1.921855 0 VAL=3
M V30 27 C 7.006476 -3.240411 0.405714 0 VAL=3
M V30 28 C 5.997661 -2.299801 0.429974 0 VAL=3
M V30 29 C 4.815482 -2.548353 -0.265480 0 VAL=3
M V30 30 O 3.832157 -1.588987 -0.203906 0
M V30 31 Li -1.091329 -0.578821 -1.369431 0 VAL=1
M V30 32 Li 3.770434 0.214309 0.565446 0 VAL=1
M V30 33 H 1.392883 -3.072154 -1.973235 0
M V30 34 H 5.527421 -5.597506 -1.561408 0
M V30 35 H 9.990841 -6.271232 0.448641 0
M V30 36 H 11.724680 -8.067403 0.481053 0
M V30 37 H 10.597757 -12.388584 -3.204172 0
M V30 38 H 7.845759 -8.412793 -2.599382 0
M V30 39 H 7.933016 -3.068004 0.941799 0
M V30 40 H 6.107623 -1.367896 0.988626 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 32
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 31
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 33
M V30 10 1 6 7
M V30 11 1 6 8
M V30 12 1 8 9
M V30 13 1 8 29
M V30 14 1 9 10
M V30 15 1 9 34
M V30 16 1 10 11
M V30 17 1 10 27
M V30 18 1 11 12
M V30 19 1 12 13
M V30 20 1 13 14
M V30 21 1 13 26
M V30 22 1 14 15
M V30 23 1 14 35
M V30 24 1 15 16
M V30 25 1 15 36
M V30 26 1 16 17
M V30 27 1 16 25
M V30 28 1 17 18
M V30 29 1 18 19
M V30 30 1 18 22
M V30 31 1 19 20
M V30 32 1 19 21
M V30 33 1 22 23
M V30 34 1 22 37
M V30 35 1 23 24
M V30 36 1 23 25
M V30 37 1 25 26
M V30 38 1 26 38
M V30 39 1 27 28
M V30 40 1 27 39
M V30 41 1 28 29
M V30 42 1 28 40
M V30 43 1 29 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,493.447085 | -86.975547 |
c6bf06197a1334932b10721eda75231551e030937555258edbd4e9af3b19bab0 | [H]C1C([H])C2OC(C(O)O)C([H])C(O)C2C([H])C1NNC1C([H])C([H])C2OC(C(O[Li])O[Li])C([H])C(O)C2C1[H] | [XYZ]
40
Li2 H8 C20 N2 O8
O 2.407 0.280 0.356
C 1.858 -0.453 -0.479
O 0.759 -0.231 -1.045
C 2.590 -1.742 -0.838
C 2.138 -2.720 -1.640
C 2.929 -3.924 -1.924
O 2.548 -4.811 -2.657
C 4.232 -3.941 -1.233
C 5.114 -5.014 -1.391
C 6.353 -5.012 -0.760
N 7.184 -6.119 -0.963
N 8.340 -5.979 -0.446
C 9.190 -7.066 -0.625
C 10.462 -6.973 -0.025
C 11.371 -7.994 -0.159
C 11.024 -9.135 -0.901
O 11.944 -10.103 -1.031
C 11.697 -11.215 -1.754
C 12.950 -12.231 -1.864
O 12.740 -13.153 -2.653
O 13.903 -11.942 -1.152
C 10.502 -11.413 -2.360
C 9.416 -10.461 -2.283
O 8.317 -10.602 -2.803
C 9.759 -9.247 -1.502
C 8.850 -8.203 -1.358
C 6.719 -3.925 0.058
C 5.857 -2.866 0.231
C 4.621 -2.873 -0.415
O 3.801 -1.789 -0.214
Li -0.678 0.375 -1.563
Li 3.958 -0.184 0.912
H 1.157 -2.637 -2.101
H 4.820 -5.846 -2.023
H 10.711 -6.084 0.543
H 12.355 -7.940 0.292
H 10.357 -12.322 -2.932
H 7.875 -8.278 -1.828
H 7.685 -3.935 0.549
H 6.127 -2.016 0.863[\XYZ] | [V2000]
ChemNLP 3D
40 43 0 0 0 0 0 0 0 0999 V2000
2.4070 0.2802 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 -0.4532 -0.4795 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7593 -0.2315 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -1.7420 -0.8379 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1378 -2.7198 -1.6396 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9286 -3.9237 -1.9241 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5475 -4.8109 -2.6573 O 0 0 0 0 0 1 0 0 0 0 0 0
4.2323 -3.9411 -1.2330 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1138 -5.0143 -1.3914 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3529 -5.0120 -0.7599 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1837 -6.1186 -0.9634 N 0 0 0 0 0 2 0 0 0 0 0 0
8.3405 -5.9791 -0.4456 N 0 0 0 0 0 2 0 0 0 0 0 0
9.1897 -7.0662 -0.6248 C 0 0 0 0 0 3 0 0 0 0 0 0
10.4620 -6.9732 -0.0253 C 0 0 0 0 0 3 0 0 0 0 0 0
11.3714 -7.9945 -0.1586 C 0 0 0 0 0 3 0 0 0 0 0 0
11.0239 -9.1351 -0.9012 C 0 0 0 0 0 3 0 0 0 0 0 0
11.9439 -10.1032 -1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6973 -11.2153 -1.7539 C 0 0 0 0 0 3 0 0 0 0 0 0
12.9496 -12.2315 -1.8640 C 0 0 0 0 0 3 0 0 0 0 0 0
12.7395 -13.1529 -2.6526 O 0 0 0 0 0 1 0 0 0 0 0 0
13.9033 -11.9424 -1.1516 O 0 0 0 0 0 1 0 0 0 0 0 0
10.5018 -11.4133 -2.3595 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4165 -10.4611 -2.2831 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3166 -10.6018 -2.8030 O 0 0 0 0 0 1 0 0 0 0 0 0
9.7590 -9.2469 -1.5020 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8495 -8.2034 -1.3577 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7186 -3.9249 0.0577 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8573 -2.8657 0.2312 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6208 -2.8731 -0.4149 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8009 -1.7890 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 0.3750 -1.5631 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.9583 -0.1835 0.9122 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.1573 -2.6368 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 -5.8462 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7115 -6.0842 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3550 -7.9396 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3568 -12.3222 -2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8752 -8.2776 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6848 -3.9354 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 -2.0157 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 32 1 0
2 3 1 0
2 4 1 0
3 31 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 33 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 29 1 0
9 10 1 0
9 34 1 0
10 11 1 0
10 27 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 26 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 25 1 0
17 18 1 0
18 19 1 0
18 22 1 0
19 20 1 0
19 21 1 0
22 23 1 0
22 37 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 38 1 0
27 28 1 0
27 39 1 0
28 29 1 0
28 40 1 0
29 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 43 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.407035 0.280173 0.355741 0
M V30 2 C 1.857777 -0.453181 -0.479493 0 VAL=3
M V30 3 O 0.759348 -0.231494 -1.044549 0
M V30 4 C 2.589939 -1.741980 -0.837939 0 VAL=3
M V30 5 C 2.137802 -2.719797 -1.639598 0 VAL=3
M V30 6 C 2.928555 -3.923706 -1.924095 0 VAL=3
M V30 7 O 2.547505 -4.810903 -2.657336 0 VAL=1
M V30 8 C 4.232314 -3.941079 -1.232996 0 VAL=3
M V30 9 C 5.113774 -5.014316 -1.391380 0 VAL=3
M V30 10 C 6.352933 -5.012007 -0.759868 0 VAL=3
M V30 11 N 7.183666 -6.118595 -0.963443 0 VAL=2
M V30 12 N 8.340473 -5.979150 -0.445562 0 VAL=2
M V30 13 C 9.189749 -7.066231 -0.624837 0 VAL=3
M V30 14 C 10.461994 -6.973172 -0.025327 0 VAL=3
M V30 15 C 11.371371 -7.994486 -0.158633 0 VAL=3
M V30 16 C 11.023873 -9.135071 -0.901206 0 VAL=3
M V30 17 O 11.943892 -10.103181 -1.031323 0
M V30 18 C 11.697297 -11.215323 -1.753932 0 VAL=3
M V30 19 C 12.949590 -12.231485 -1.863968 0 VAL=3
M V30 20 O 12.739545 -13.152895 -2.652559 0 VAL=1
M V30 21 O 13.903273 -11.942428 -1.151581 0 VAL=1
M V30 22 C 10.501765 -11.413320 -2.359549 0 VAL=3
M V30 23 C 9.416490 -10.461104 -2.283112 0 VAL=3
M V30 24 O 8.316639 -10.601804 -2.803001 0 VAL=1
M V30 25 C 9.759022 -9.246873 -1.502020 0 VAL=3
M V30 26 C 8.849524 -8.203355 -1.357723 0 VAL=3
M V30 27 C 6.718586 -3.924923 0.057679 0 VAL=3
M V30 28 C 5.857334 -2.865708 0.231240 0 VAL=3
M V30 29 C 4.620794 -2.873084 -0.414912 0 VAL=3
M V30 30 O 3.800933 -1.789041 -0.214263 0
M V30 31 Li -0.677757 0.374985 -1.563057 0 VAL=1
M V30 32 Li 3.958255 -0.183545 0.912193 0 VAL=1
M V30 33 H 1.157314 -2.636847 -2.101055 0
M V30 34 H 4.819507 -5.846235 -2.022910 0
M V30 35 H 10.711475 -6.084201 0.542955 0
M V30 36 H 12.354994 -7.939580 0.292327 0
M V30 37 H 10.356806 -12.322172 -2.931689 0
M V30 38 H 7.875151 -8.277567 -1.828421 0
M V30 39 H 7.684817 -3.935449 0.549328 0
M V30 40 H 6.127136 -2.015746 0.862594 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 32
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 31
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 33
M V30 10 1 6 7
M V30 11 1 6 8
M V30 12 1 8 9
M V30 13 1 8 29
M V30 14 1 9 10
M V30 15 1 9 34
M V30 16 1 10 11
M V30 17 1 10 27
M V30 18 1 11 12
M V30 19 1 12 13
M V30 20 1 13 14
M V30 21 1 13 26
M V30 22 1 14 15
M V30 23 1 14 35
M V30 24 1 15 16
M V30 25 1 15 36
M V30 26 1 16 17
M V30 27 1 16 25
M V30 28 1 17 18
M V30 29 1 18 19
M V30 30 1 18 22
M V30 31 1 19 20
M V30 32 1 19 21
M V30 33 1 22 23
M V30 34 1 22 37
M V30 35 1 23 24
M V30 36 1 23 25
M V30 37 1 25 26
M V30 38 1 26 38
M V30 39 1 27 28
M V30 40 1 27 39
M V30 41 1 28 29
M V30 42 1 28 40
M V30 43 1 29 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,493.447169 | -86.975988 |
2f1ab4d29743a601191f2430da8445ed986a97a33eca4e195d1fa2dd1a93a7b1 | [H]C1C([H])C2OC(C(O)O)C([H])C(O)C2C([H])C1NNC1C([H])C([H])C2OC(C(O[Li])O[Li])C([H])C(O)C2C1[H] | [XYZ]
40
Li2 H8 C20 N2 O8
O 2.464 0.420 0.262
C 1.937 -0.406 -0.500
O 0.817 -0.284 -1.050
C 2.730 -1.678 -0.780
C 2.345 -2.675 -1.593
C 3.189 -3.851 -1.836
O 2.877 -4.746 -2.592
C 4.456 -3.824 -1.081
C 5.367 -4.875 -1.185
C 6.570 -4.842 -0.484
N 7.536 -5.850 -0.583
N 7.094 -6.898 -1.158
C 8.029 -7.912 -1.333
C 7.561 -9.081 -1.966
C 8.409 -10.135 -2.203
C 9.753 -10.038 -1.808
O 10.559 -11.080 -2.066
C 11.857 -11.071 -1.700
C 12.698 -12.394 -2.099
O 13.734 -12.500 -1.445
O 12.199 -13.069 -2.993
C 12.402 -10.010 -1.058
C 11.651 -8.820 -0.731
O 12.106 -7.840 -0.153
C 10.234 -8.885 -1.164
C 9.362 -7.825 -0.932
C 6.872 -3.737 0.330
C 5.979 -2.692 0.447
C 4.776 -2.737 -0.256
O 3.919 -1.670 -0.114
Li -0.647 0.300 -1.532
Li 4.018 0.038 0.875
H 1.389 -2.627 -2.107
H 5.132 -5.716 -1.830
H 6.520 -9.129 -2.266
H 8.067 -11.042 -2.689
H 13.446 -10.055 -0.770
H 9.732 -6.933 -0.437
H 7.811 -3.719 0.871
H 6.195 -1.832 1.085[\XYZ] | [V2000]
ChemNLP 3D
40 43 0 0 0 0 0 0 0 0999 V2000
2.4641 0.4196 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 -0.4063 -0.4997 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8169 -0.2842 -1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 -1.6780 -0.7799 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3450 -2.6751 -1.5929 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1886 -3.8508 -1.8361 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8771 -4.7463 -2.5916 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4564 -3.8238 -1.0811 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3667 -4.8754 -1.1847 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5697 -4.8418 -0.4839 C 0 0 0 0 0 3 0 0 0 0 0 0
7.5359 -5.8500 -0.5834 N 0 0 0 0 0 2 0 0 0 0 0 0
7.0937 -6.8983 -1.1582 N 0 0 0 0 0 2 0 0 0 0 0 0
8.0289 -7.9116 -1.3333 C 0 0 0 0 0 3 0 0 0 0 0 0
7.5607 -9.0808 -1.9661 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4091 -10.1352 -2.2029 C 0 0 0 0 0 3 0 0 0 0 0 0
9.7534 -10.0376 -1.8081 C 0 0 0 0 0 3 0 0 0 0 0 0
10.5592 -11.0804 -2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8574 -11.0711 -1.7001 C 0 0 0 0 0 3 0 0 0 0 0 0
12.6979 -12.3945 -2.0994 C 0 0 0 0 0 3 0 0 0 0 0 0
13.7342 -12.4998 -1.4449 O 0 0 0 0 0 1 0 0 0 0 0 0
12.1990 -13.0691 -2.9928 O 0 0 0 0 0 1 0 0 0 0 0 0
12.4024 -10.0100 -1.0581 C 0 0 0 0 0 3 0 0 0 0 0 0
11.6513 -8.8198 -0.7309 C 0 0 0 0 0 3 0 0 0 0 0 0
12.1059 -7.8401 -0.1529 O 0 0 0 0 0 1 0 0 0 0 0 0
10.2341 -8.8849 -1.1638 C 0 0 0 0 0 3 0 0 0 0 0 0
9.3617 -7.8247 -0.9323 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8717 -3.7374 0.3300 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9788 -2.6923 0.4474 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7758 -2.7367 -0.2557 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9190 -1.6696 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 0.2996 -1.5321 Li 0 0 0 0 0 1 0 0 0 0 0 0
4.0184 0.0383 0.8751 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.3892 -2.6271 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 -5.7160 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5198 -9.1286 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 -11.0420 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4459 -10.0546 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7319 -6.9326 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 -3.7191 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1954 -1.8325 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 32 1 0
2 3 1 0
2 4 1 0
3 31 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 33 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 29 1 0
9 10 1 0
9 34 1 0
10 11 1 0
10 27 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 26 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 25 1 0
17 18 1 0
18 19 1 0
18 22 1 0
19 20 1 0
19 21 1 0
22 23 1 0
22 37 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 38 1 0
27 28 1 0
27 39 1 0
28 29 1 0
28 40 1 0
29 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 43 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.464069 0.419559 0.262183 0
M V30 2 C 1.937307 -0.406310 -0.499733 0 VAL=3
M V30 3 O 0.816861 -0.284220 -1.050384 0
M V30 4 C 2.729855 -1.677951 -0.779861 0 VAL=3
M V30 5 C 2.344991 -2.675120 -1.592946 0 VAL=3
M V30 6 C 3.188636 -3.850821 -1.836060 0 VAL=3
M V30 7 O 2.877145 -4.746306 -2.591550 0 VAL=1
M V30 8 C 4.456362 -3.823782 -1.081141 0 VAL=3
M V30 9 C 5.366674 -4.875386 -1.184677 0 VAL=3
M V30 10 C 6.569673 -4.841795 -0.483944 0 VAL=3
M V30 11 N 7.535922 -5.849992 -0.583418 0 VAL=2
M V30 12 N 7.093740 -6.898301 -1.158204 0 VAL=2
M V30 13 C 8.028894 -7.911593 -1.333317 0 VAL=3
M V30 14 C 7.560692 -9.080776 -1.966061 0 VAL=3
M V30 15 C 8.409128 -10.135165 -2.202927 0 VAL=3
M V30 16 C 9.753368 -10.037643 -1.808065 0 VAL=3
M V30 17 O 10.559162 -11.080442 -2.065626 0
M V30 18 C 11.857358 -11.071137 -1.700102 0 VAL=3
M V30 19 C 12.697918 -12.394493 -2.099448 0 VAL=3
M V30 20 O 13.734220 -12.499751 -1.444861 0 VAL=1
M V30 21 O 12.198995 -13.069064 -2.992754 0 VAL=1
M V30 22 C 12.402366 -10.010034 -1.058140 0 VAL=3
M V30 23 C 11.651339 -8.819805 -0.730931 0 VAL=3
M V30 24 O 12.105933 -7.840119 -0.152893 0 VAL=1
M V30 25 C 10.234143 -8.884885 -1.163819 0 VAL=3
M V30 26 C 9.361740 -7.824681 -0.932280 0 VAL=3
M V30 27 C 6.871733 -3.737376 0.330001 0 VAL=3
M V30 28 C 5.978784 -2.692315 0.447446 0 VAL=3
M V30 29 C 4.775798 -2.736676 -0.255692 0 VAL=3
M V30 30 O 3.919029 -1.669604 -0.114226 0
M V30 31 Li -0.646991 0.299557 -1.532085 0 VAL=1
M V30 32 Li 4.018446 0.038343 0.875105 0 VAL=1
M V30 33 H 1.389155 -2.627108 -2.107354 0
M V30 34 H 5.131873 -5.715979 -1.829545 0
M V30 35 H 6.519814 -9.128553 -2.265507 0
M V30 36 H 8.066981 -11.041978 -2.688829 0
M V30 37 H 13.445860 -10.054616 -0.769758 0
M V30 38 H 9.731860 -6.932561 -0.437137 0
M V30 39 H 7.810761 -3.719127 0.871224 0
M V30 40 H 6.195369 -1.832474 1.085173 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 32
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 31
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 33
M V30 10 1 6 7
M V30 11 1 6 8
M V30 12 1 8 9
M V30 13 1 8 29
M V30 14 1 9 10
M V30 15 1 9 34
M V30 16 1 10 11
M V30 17 1 10 27
M V30 18 1 11 12
M V30 19 1 12 13
M V30 20 1 13 14
M V30 21 1 13 26
M V30 22 1 14 15
M V30 23 1 14 35
M V30 24 1 15 16
M V30 25 1 15 36
M V30 26 1 16 17
M V30 27 1 16 25
M V30 28 1 17 18
M V30 29 1 18 19
M V30 30 1 18 22
M V30 31 1 19 20
M V30 32 1 19 21
M V30 33 1 22 23
M V30 34 1 22 37
M V30 35 1 23 24
M V30 36 1 23 25
M V30 37 1 25 26
M V30 38 1 26 38
M V30 39 1 27 28
M V30 40 1 27 39
M V30 41 1 28 29
M V30 42 1 28 40
M V30 43 1 29 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,493.447156 | -86.976358 |
7765f474f04b84155d841c48aa41a82ad2d6fecbbf3be944deaf180c60ad0bcc | [H]C1C([H])C2OC(C(O)O)C([H])C(O)C2C([H])C1NNC1C([H])C([H])C2OC(C(O[Li])O[Li])C([H])C(O)C2C1[H] | [XYZ]
40
Li2 H8 C20 N2 O8
O 2.537 0.523 0.356
C 1.995 -0.325 -0.366
O 0.847 -0.277 -0.861
C 2.797 -1.596 -0.676
C 2.321 -2.611 -1.410
C 3.097 -3.810 -1.690
O 2.682 -4.716 -2.381
C 4.432 -3.790 -1.064
C 5.314 -4.858 -1.233
C 6.577 -4.823 -0.640
N 7.519 -5.842 -0.771
N 7.102 -6.821 -1.477
C 8.034 -7.846 -1.610
C 7.647 -8.964 -2.378
C 8.493 -10.026 -2.572
C 9.769 -9.995 -1.986
O 10.586 -11.043 -2.182
C 11.813 -11.093 -1.624
C 12.679 -12.422 -1.899
O 13.773 -12.372 -1.331
O 12.138 -13.270 -2.605
C 12.283 -10.082 -0.852
C 11.519 -8.883 -0.577
O 11.912 -7.947 0.103
C 10.173 -8.893 -1.209
C 9.304 -7.824 -1.028
C 6.956 -3.712 0.133
C 6.098 -2.643 0.312
C 4.840 -2.688 -0.289
O 4.019 -1.597 -0.105
Li -0.452 -0.921 -1.665
Li 4.048 0.500 1.095
H 1.314 -2.528 -1.817
H 5.001 -5.703 -1.839
H 6.654 -8.957 -2.814
H 8.197 -10.887 -3.162
H 13.270 -10.180 -0.422
H 9.626 -6.976 -0.426
H 7.942 -3.710 0.577
H 6.386 -1.775 0.912[\XYZ] | [V2000]
ChemNLP 3D
40 43 0 0 0 0 0 0 0 0999 V2000
2.5372 0.5226 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -0.3252 -0.3657 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8467 -0.2770 -0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7975 -1.5957 -0.6757 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3206 -2.6114 -1.4100 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0967 -3.8101 -1.6902 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6817 -4.7157 -2.3813 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4325 -3.7899 -1.0641 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3144 -4.8583 -1.2330 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5774 -4.8229 -0.6399 C 0 0 0 0 0 3 0 0 0 0 0 0
7.5193 -5.8417 -0.7710 N 0 0 0 0 0 2 0 0 0 0 0 0
7.1023 -6.8213 -1.4766 N 0 0 0 0 0 2 0 0 0 0 0 0
8.0344 -7.8465 -1.6101 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6469 -8.9639 -2.3777 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4932 -10.0258 -2.5725 C 0 0 0 0 0 3 0 0 0 0 0 0
9.7693 -9.9950 -1.9861 C 0 0 0 0 0 3 0 0 0 0 0 0
10.5857 -11.0427 -2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8127 -11.0933 -1.6238 C 0 0 0 0 0 3 0 0 0 0 0 0
12.6789 -12.4224 -1.8993 C 0 0 0 0 0 3 0 0 0 0 0 0
13.7733 -12.3720 -1.3307 O 0 0 0 0 0 1 0 0 0 0 0 0
12.1378 -13.2695 -2.6054 O 0 0 0 0 0 1 0 0 0 0 0 0
12.2828 -10.0821 -0.8520 C 0 0 0 0 0 3 0 0 0 0 0 0
11.5193 -8.8830 -0.5771 C 0 0 0 0 0 3 0 0 0 0 0 0
11.9116 -7.9466 0.1033 O 0 0 0 0 0 1 0 0 0 0 0 0
10.1727 -8.8933 -1.2092 C 0 0 0 0 0 3 0 0 0 0 0 0
9.3037 -7.8236 -1.0282 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9563 -3.7121 0.1334 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0982 -2.6428 0.3123 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8398 -2.6883 -0.2889 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0192 -1.5974 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 -0.9209 -1.6650 Li 0 0 0 0 0 1 0 0 0 0 0 0
4.0481 0.4996 1.0953 Li 0 0 0 0 0 1 0 0 0 0 0 0
1.3139 -2.5279 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -5.7028 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6543 -8.9570 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1966 -10.8875 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2702 -10.1796 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6265 -6.9761 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9418 -3.7102 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3857 -1.7754 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 32 1 0
2 3 1 0
2 4 1 0
3 31 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 33 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 29 1 0
9 10 1 0
9 34 1 0
10 11 1 0
10 27 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 26 1 0
14 15 1 0
14 35 1 0
15 16 1 0
15 36 1 0
16 17 1 0
16 25 1 0
17 18 1 0
18 19 1 0
18 22 1 0
19 20 1 0
19 21 1 0
22 23 1 0
22 37 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 38 1 0
27 28 1 0
27 39 1 0
28 29 1 0
28 40 1 0
29 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 43 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.537176 0.522643 0.356004 0
M V30 2 C 1.994869 -0.325181 -0.365726 0 VAL=3
M V30 3 O 0.846662 -0.276951 -0.860683 0
M V30 4 C 2.797478 -1.595697 -0.675674 0 VAL=3
M V30 5 C 2.320645 -2.611410 -1.409993 0 VAL=3
M V30 6 C 3.096694 -3.810145 -1.690190 0 VAL=3
M V30 7 O 2.681687 -4.715749 -2.381265 0 VAL=1
M V30 8 C 4.432490 -3.789872 -1.064086 0 VAL=3
M V30 9 C 5.314367 -4.858290 -1.232967 0 VAL=3
M V30 10 C 6.577390 -4.822935 -0.639873 0 VAL=3
M V30 11 N 7.519309 -5.841668 -0.770980 0 VAL=2
M V30 12 N 7.102269 -6.821288 -1.476635 0 VAL=2
M V30 13 C 8.034399 -7.846480 -1.610136 0 VAL=3
M V30 14 C 7.646939 -8.963885 -2.377686 0 VAL=3
M V30 15 C 8.493240 -10.025797 -2.572454 0 VAL=3
M V30 16 C 9.769333 -9.994996 -1.986107 0 VAL=3
M V30 17 O 10.585691 -11.042677 -2.182134 0
M V30 18 C 11.812749 -11.093332 -1.623783 0 VAL=3
M V30 19 C 12.678919 -12.422396 -1.899267 0 VAL=3
M V30 20 O 13.773301 -12.371974 -1.330745 0 VAL=1
M V30 21 O 12.137841 -13.269524 -2.605361 0 VAL=1
M V30 22 C 12.282819 -10.082069 -0.851987 0 VAL=3
M V30 23 C 11.519329 -8.883010 -0.577112 0 VAL=3
M V30 24 O 11.911642 -7.946633 0.103317 0 VAL=1
M V30 25 C 10.172694 -8.893262 -1.209188 0 VAL=3
M V30 26 C 9.303749 -7.823551 -1.028245 0 VAL=3
M V30 27 C 6.956324 -3.712109 0.133354 0 VAL=3
M V30 28 C 6.098178 -2.642760 0.312347 0 VAL=3
M V30 29 C 4.839759 -2.688308 -0.288928 0 VAL=3
M V30 30 O 4.019181 -1.597427 -0.104509 0
M V30 31 Li -0.451948 -0.920919 -1.665044 0 VAL=1
M V30 32 Li 4.048115 0.499573 1.095330 0 VAL=1
M V30 33 H 1.313860 -2.527862 -1.817141 0
M V30 34 H 5.001184 -5.702787 -1.839140 0
M V30 35 H 6.654274 -8.956979 -2.813969 0
M V30 36 H 8.196599 -10.887457 -3.162219 0
M V30 37 H 13.270250 -10.179636 -0.421628 0
M V30 38 H 9.626481 -6.976057 -0.426017 0
M V30 39 H 7.941754 -3.710170 0.576853 0
M V30 40 H 6.385668 -1.775371 0.912488 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 32
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 31
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 33
M V30 10 1 6 7
M V30 11 1 6 8
M V30 12 1 8 9
M V30 13 1 8 29
M V30 14 1 9 10
M V30 15 1 9 34
M V30 16 1 10 11
M V30 17 1 10 27
M V30 18 1 11 12
M V30 19 1 12 13
M V30 20 1 13 14
M V30 21 1 13 26
M V30 22 1 14 15
M V30 23 1 14 35
M V30 24 1 15 16
M V30 25 1 15 36
M V30 26 1 16 17
M V30 27 1 16 25
M V30 28 1 17 18
M V30 29 1 18 19
M V30 30 1 18 22
M V30 31 1 19 20
M V30 32 1 19 21
M V30 33 1 22 23
M V30 34 1 22 37
M V30 35 1 23 24
M V30 36 1 23 25
M V30 37 1 25 26
M V30 38 1 26 38
M V30 39 1 27 28
M V30 40 1 27 39
M V30 41 1 28 29
M V30 42 1 28 40
M V30 43 1 29 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,493.437854 | -86.96499 |
33e76a8d128f76ad9cdedcd6014fea1a7a662975465e1a7fa74d5212d4257f93 | [H]C1NC(C([H])([H])N([H])C([H])([H])C2OC([H])C([H])C2[H])C([H])C(C(O)O[Li])C1[H] | [XYZ]
29
Li1 H11 C12 N2 O3
O 2.181 -1.821 1.987
C 2.557 -0.863 1.335
O 2.374 -0.668 0.080
C 3.290 0.285 2.033
C 3.098 0.514 3.391
C 3.721 1.603 3.980
N 4.495 2.445 3.300
C 4.702 2.228 1.998
C 5.663 3.209 1.364
N 5.649 3.321 -0.090
C 4.543 4.095 -0.668
C 3.325 3.277 -0.974
C 3.030 2.440 -2.017
C 1.709 1.961 -1.774
C 1.301 2.539 -0.607
O 2.273 3.335 -0.127
C 4.126 1.152 1.338
Li 2.092 -0.194 -1.451
H 2.461 -0.142 3.971
H 3.593 1.817 5.037
H 6.678 2.905 1.649
H 5.495 4.199 1.799
H 5.705 2.403 -0.525
H 4.910 4.539 -1.600
H 4.282 4.905 0.018
H 3.641 2.237 -2.885
H 1.125 1.306 -2.423
H 0.366 2.518 -0.064
H 4.328 0.984 0.281[\XYZ] | [V2000]
ChemNLP 3D
29 30 0 0 0 0 0 0 0 0999 V2000
2.1806 -1.8210 1.9872 O 0 0 0 0 0 1 0 0 0 0 0 0
2.5570 -0.8631 1.3346 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3741 -0.6685 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 0.2845 2.0332 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0984 0.5144 3.3913 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7213 1.6030 3.9795 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4951 2.4447 3.2997 N 0 0 0 0 0 2 0 0 0 0 0 0
4.7019 2.2276 1.9981 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6632 3.2091 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 3.3208 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5430 4.0953 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 3.2770 -0.9745 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0302 2.4399 -2.0166 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7089 1.9606 -1.7741 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3009 2.5385 -0.6067 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2725 3.3354 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 1.1522 1.3383 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0919 -0.1936 -1.4515 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.4608 -0.1421 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 1.8170 5.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6782 2.9049 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4945 4.1991 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7054 2.4026 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 4.5391 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 4.9052 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 2.2366 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 1.3058 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 2.5184 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 0.9844 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
3 18 1 0
4 5 1 0
4 17 1 0
5 6 1 0
5 19 1 0
6 7 1 0
6 20 1 0
7 8 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 21 1 0
9 22 1 0
10 11 1 0
10 23 1 0
11 12 1 0
11 24 1 0
11 25 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 26 1 0
14 15 1 0
14 27 1 0
15 16 1 0
15 28 1 0
17 29 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 30 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.180592 -1.820967 1.987151 0 VAL=1
M V30 2 C 2.556974 -0.863069 1.334564 0 VAL=3
M V30 3 O 2.374093 -0.668490 0.080409 0
M V30 4 C 3.290493 0.284507 2.033206 0 VAL=3
M V30 5 C 3.098441 0.514437 3.391281 0 VAL=3
M V30 6 C 3.721279 1.602975 3.979520 0 VAL=3
M V30 7 N 4.495058 2.444689 3.299704 0 VAL=2
M V30 8 C 4.701905 2.227558 1.998131 0 VAL=3
M V30 9 C 5.663185 3.209113 1.364257 0
M V30 10 N 5.648668 3.320810 -0.090500 0
M V30 11 C 4.542964 4.095259 -0.667612 0
M V30 12 C 3.325063 3.277026 -0.974465 0 VAL=3
M V30 13 C 3.030194 2.439857 -2.016578 0 VAL=3
M V30 14 C 1.708855 1.960596 -1.774084 0 VAL=3
M V30 15 C 1.300857 2.538528 -0.606682 0 VAL=3
M V30 16 O 2.272539 3.335362 -0.127417 0
M V30 17 C 4.126327 1.152216 1.338307 0 VAL=3
M V30 18 Li 2.091936 -0.193610 -1.451479 0 VAL=1
M V30 19 H 2.460807 -0.142131 3.971391 0
M V30 20 H 3.592857 1.817003 5.036980 0
M V30 21 H 6.678221 2.904860 1.649051 0
M V30 22 H 5.494508 4.199129 1.798782 0
M V30 23 H 5.705435 2.402603 -0.524863 0
M V30 24 H 4.910365 4.539094 -1.600050 0
M V30 25 H 4.282222 4.905217 0.018300 0
M V30 26 H 3.640865 2.236573 -2.885139 0
M V30 27 H 1.125449 1.305828 -2.423310 0
M V30 28 H 0.366134 2.518365 -0.064251 0
M V30 29 H 4.328262 0.984373 0.280866 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 3 18
M V30 5 1 4 5
M V30 6 1 4 17
M V30 7 1 5 6
M V30 8 1 5 19
M V30 9 1 6 7
M V30 10 1 6 20
M V30 11 1 7 8
M V30 12 1 8 9
M V30 13 1 8 17
M V30 14 1 9 10
M V30 15 1 9 21
M V30 16 1 9 22
M V30 17 1 10 11
M V30 18 1 10 23
M V30 19 1 11 12
M V30 20 1 11 24
M V30 21 1 11 25
M V30 22 1 12 13
M V30 23 1 12 16
M V30 24 1 13 14
M V30 25 1 13 26
M V30 26 1 14 15
M V30 27 1 14 27
M V30 28 1 15 16
M V30 29 1 15 28
M V30 30 1 17 29
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -806.713042 | -49.616129 |
c0b7eba9e9271a44b86f49e4455829fab837d1901f50ef0de622cd3c8b0fc2bb | [H]OC1C2C([H])C([H])C([H])C([H])C2NC2C([H])C([H])C(SC([H])([H])C(O)O[Li])C([H])C21 | [XYZ]
31
Li1 H10 C15 S1 N1 O3
O 6.292 -0.335 -0.408
C 6.063 -1.556 -0.664
O 6.815 -2.379 -1.154
C 4.615 -2.046 -0.309
S 3.829 -1.052 0.988
C 4.918 -1.388 2.348
C 5.663 -0.314 2.900
C 6.492 -0.503 3.966
C 6.639 -1.797 4.538
N 7.479 -1.944 5.564
C 7.633 -3.154 6.109
C 8.547 -3.286 7.187
C 8.752 -4.495 7.787
C 8.054 -5.641 7.339
C 7.170 -5.550 6.302
C 6.922 -4.311 5.652
C 6.029 -4.153 4.578
O 5.297 -5.156 4.054
C 5.884 -2.880 3.993
C 5.016 -2.639 2.897
Li 5.476 0.689 0.641
H 4.644 -3.098 -0.025
H 3.983 -1.937 -1.194
H 5.537 0.690 2.463
H 7.054 0.317 4.398
H 9.077 -2.397 7.510
H 9.456 -4.594 8.606
H 8.233 -6.595 7.821
H 6.656 -6.437 5.955
H 5.313 -5.990 4.550
H 4.425 -3.460 2.507[\XYZ] | [V2000]
ChemNLP 3D
31 33 0 0 0 0 0 0 0 0999 V2000
6.2922 -0.3347 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0626 -1.5558 -0.6643 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8148 -2.3786 -1.1536 O 0 0 0 0 0 1 0 0 0 0 0 0
4.6149 -2.0461 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 -1.0518 0.9880 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9182 -1.3876 2.3477 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6633 -0.3142 2.9001 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4923 -0.5033 3.9658 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6386 -1.7969 4.5383 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4792 -1.9436 5.5638 N 0 0 0 0 0 2 0 0 0 0 0 0
7.6326 -3.1542 6.1085 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5473 -3.2864 7.1874 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7515 -4.4954 7.7871 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0544 -5.6405 7.3386 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1702 -5.5497 6.3022 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9215 -4.3108 5.6525 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0286 -4.1531 4.5781 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2967 -5.1556 4.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 -2.8796 3.9928 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0161 -2.6385 2.8968 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4765 0.6894 0.6407 Li 0 0 0 0 0 1 0 0 0 0 0 0
4.6438 -3.0983 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9826 -1.9369 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5371 0.6902 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0535 0.3172 4.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0772 -2.3974 7.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4555 -4.5937 8.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2326 -6.5949 7.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 -6.4366 5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 -5.9899 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 -3.4602 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 21 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 22 1 0
4 23 1 0
5 6 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 24 1 0
8 9 1 0
8 25 1 0
9 10 1 0
9 19 1 0
10 11 1 0
11 12 1 0
11 16 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 29 1 0
16 17 1 0
17 18 1 0
17 19 1 0
18 30 1 0
19 20 1 0
20 31 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 33 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.292161 -0.334693 -0.408003 0
M V30 2 C 6.062567 -1.555819 -0.664256 0 VAL=3
M V30 3 O 6.814826 -2.378585 -1.153556 0 VAL=1
M V30 4 C 4.614897 -2.046120 -0.309494 0
M V30 5 S 3.828893 -1.051831 0.988013 0
M V30 6 C 4.918212 -1.387556 2.347725 0 VAL=3
M V30 7 C 5.663322 -0.314199 2.900107 0 VAL=3
M V30 8 C 6.492278 -0.503318 3.965820 0 VAL=3
M V30 9 C 6.638639 -1.796933 4.538281 0 VAL=3
M V30 10 N 7.479224 -1.943643 5.563767 0 VAL=2
M V30 11 C 7.632586 -3.154161 6.108524 0 VAL=3
M V30 12 C 8.547348 -3.286412 7.187408 0 VAL=3
M V30 13 C 8.751503 -4.495440 7.787103 0 VAL=3
M V30 14 C 8.054422 -5.640546 7.338642 0 VAL=3
M V30 15 C 7.170155 -5.549660 6.302166 0 VAL=3
M V30 16 C 6.921546 -4.310820 5.652451 0 VAL=3
M V30 17 C 6.028552 -4.153121 4.578104 0 VAL=3
M V30 18 O 5.296720 -5.155560 4.053683 0
M V30 19 C 5.883977 -2.879571 3.992845 0 VAL=3
M V30 20 C 5.016131 -2.638505 2.896822 0 VAL=3
M V30 21 Li 5.476458 0.689384 0.640678 0 VAL=1
M V30 22 H 4.643766 -3.098341 -0.025068 0
M V30 23 H 3.982605 -1.936852 -1.194168 0
M V30 24 H 5.537096 0.690250 2.462769 0
M V30 25 H 7.053526 0.317212 4.398278 0
M V30 26 H 9.077247 -2.397382 7.509530 0
M V30 27 H 9.455547 -4.593656 8.606130 0
M V30 28 H 8.232605 -6.594910 7.821499 0
M V30 29 H 6.655909 -6.436551 5.955311 0
M V30 30 H 5.312779 -5.989917 4.550212 0
M V30 31 H 4.425003 -3.460241 2.507279 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 21
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 4 5
M V30 6 1 4 22
M V30 7 1 4 23
M V30 8 1 5 6
M V30 9 1 6 7
M V30 10 1 6 20
M V30 11 1 7 8
M V30 12 1 7 24
M V30 13 1 8 9
M V30 14 1 8 25
M V30 15 1 9 10
M V30 16 1 9 19
M V30 17 1 10 11
M V30 18 1 11 12
M V30 19 1 11 16
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 15 16
M V30 27 1 15 29
M V30 28 1 16 17
M V30 29 1 17 18
M V30 30 1 17 19
M V30 31 1 18 30
M V30 32 1 19 20
M V30 33 1 20 31
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,263.92094 | -55.7918 |
97974341439feb69101dbe64b88a35bec5dc29035dde40ad6325adea68a6e502 | [H]OC1C2C([H])C([H])C([H])C([H])C2NC2C([H])C([H])C(SC([H])([H])C(O)O[Li])C([H])C21 | [XYZ]
31
Li1 H10 C15 S1 N1 O3
O 5.727 0.823 -2.256
C 5.241 -0.047 -1.559
O 4.364 -0.912 -1.867
C 5.751 -0.125 -0.078
S 4.958 -1.524 0.747
C 5.786 -1.694 2.288
C 6.512 -0.627 2.871
C 7.134 -0.790 4.074
C 7.071 -2.027 4.769
N 7.706 -2.142 5.938
C 7.647 -3.302 6.598
C 8.334 -3.397 7.839
C 8.317 -4.556 8.560
C 7.619 -5.687 8.077
C 6.949 -5.631 6.889
C 6.933 -4.443 6.109
C 6.265 -4.320 4.880
O 5.566 -5.318 4.299
C 6.325 -3.096 4.187
C 5.688 -2.897 2.936
Li 3.691 -2.176 -0.994
H 5.498 0.815 0.414
H 6.835 -0.249 -0.086
H 6.566 0.328 2.361
H 7.685 0.028 4.526
H 8.869 -2.521 8.187
H 8.839 -4.624 9.508
H 7.625 -6.602 8.657
H 6.423 -6.506 6.525
H 5.507 -6.140 4.814
H 5.121 -3.716 2.502[\XYZ] | [V2000]
ChemNLP 3D
31 33 0 0 0 0 0 0 0 0999 V2000
5.7265 0.8231 -2.2558 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2411 -0.0468 -1.5589 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3641 -0.9120 -1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 -0.1249 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 -1.5238 0.7465 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7862 -1.6940 2.2878 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5123 -0.6271 2.8707 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1342 -0.7896 4.0741 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0709 -2.0270 4.7688 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7063 -2.1419 5.9376 N 0 0 0 0 0 2 0 0 0 0 0 0
7.6469 -3.3015 6.5984 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3336 -3.3970 7.8388 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3175 -4.5558 8.5598 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6194 -5.6870 8.0771 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9487 -5.6312 6.8891 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9328 -4.4431 6.1094 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2647 -4.3203 4.8798 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5661 -5.3177 4.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 -3.0960 4.1870 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6879 -2.8971 2.9362 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6911 -2.1763 -0.9938 Li 0 0 0 0 0 1 0 0 0 0 0 0
5.4985 0.8154 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8347 -0.2491 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5660 0.3275 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6851 0.0277 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8688 -2.5205 8.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8391 -4.6242 9.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 -6.6022 8.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 -6.5063 6.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5073 -6.1395 4.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 -3.7159 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
3 21 1 0
4 5 1 0
4 22 1 0
4 23 1 0
5 6 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 24 1 0
8 9 1 0
8 25 1 0
9 10 1 0
9 19 1 0
10 11 1 0
11 12 1 0
11 16 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 29 1 0
16 17 1 0
17 18 1 0
17 19 1 0
18 30 1 0
19 20 1 0
20 31 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 33 0 0 0
M V30 BEGIN ATOM
M V30 1 O 5.726545 0.823124 -2.255834 0 VAL=1
M V30 2 C 5.241068 -0.046835 -1.558897 0 VAL=3
M V30 3 O 4.364149 -0.912035 -1.866900 0
M V30 4 C 5.751451 -0.124918 -0.077788 0
M V30 5 S 4.957663 -1.523755 0.746540 0
M V30 6 C 5.786222 -1.694004 2.287752 0 VAL=3
M V30 7 C 6.512304 -0.627100 2.870695 0 VAL=3
M V30 8 C 7.134191 -0.789598 4.074074 0 VAL=3
M V30 9 C 7.070872 -2.027044 4.768792 0 VAL=3
M V30 10 N 7.706345 -2.141856 5.937604 0 VAL=2
M V30 11 C 7.646869 -3.301512 6.598377 0 VAL=3
M V30 12 C 8.333561 -3.397016 7.838839 0 VAL=3
M V30 13 C 8.317466 -4.555820 8.559807 0 VAL=3
M V30 14 C 7.619426 -5.687007 8.077068 0 VAL=3
M V30 15 C 6.948722 -5.631203 6.889060 0 VAL=3
M V30 16 C 6.932765 -4.443094 6.109384 0 VAL=3
M V30 17 C 6.264718 -4.320325 4.879781 0 VAL=3
M V30 18 O 5.566098 -5.317694 4.299061 0
M V30 19 C 6.324902 -3.096030 4.186966 0 VAL=3
M V30 20 C 5.687942 -2.897110 2.936225 0 VAL=3
M V30 21 Li 3.691136 -2.176280 -0.993778 0 VAL=1
M V30 22 H 5.498495 0.815435 0.414061 0
M V30 23 H 6.834684 -0.249074 -0.085855 0
M V30 24 H 6.566020 0.327520 2.361244 0
M V30 25 H 7.685139 0.027666 4.526097 0
M V30 26 H 8.868832 -2.520533 8.187205 0
M V30 27 H 8.839100 -4.624218 9.508152 0
M V30 28 H 7.625221 -6.602249 8.657372 0
M V30 29 H 6.423244 -6.506339 6.524976 0
M V30 30 H 5.507293 -6.139502 4.813692 0
M V30 31 H 5.121277 -3.715900 2.502368 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 3 21
M V30 5 1 4 5
M V30 6 1 4 22
M V30 7 1 4 23
M V30 8 1 5 6
M V30 9 1 6 7
M V30 10 1 6 20
M V30 11 1 7 8
M V30 12 1 7 24
M V30 13 1 8 9
M V30 14 1 8 25
M V30 15 1 9 10
M V30 16 1 9 19
M V30 17 1 10 11
M V30 18 1 11 12
M V30 19 1 11 16
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 15 16
M V30 27 1 15 29
M V30 28 1 16 17
M V30 29 1 17 18
M V30 30 1 17 19
M V30 31 1 18 30
M V30 32 1 19 20
M V30 33 1 20 31
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,263.921136 | -55.745904 |
16c62e022b13cec44b0503f711bd26ee534600828a1221b510d35e88ce2a1566 | [H]OC1C2C([H])C([H])C([H])C([H])C2NC2C([H])C([H])C(SC([H])([H])C(O)O)C([H])C21.[Li] | [XYZ]
31
Li1 H10 C15 S1 N1 O3
O 3.151 -1.711 -1.476
C 4.199 -1.163 -1.054
O 4.697 -0.150 -1.597
C 4.861 -1.779 0.179
S 6.214 -0.686 0.684
C 6.735 -1.321 2.229
C 7.799 -0.589 2.826
C 8.312 -0.953 4.034
C 7.791 -2.074 4.737
N 8.318 -2.389 5.923
C 7.819 -3.429 6.598
C 8.375 -3.730 7.870
C 7.899 -4.769 8.616
C 6.834 -5.565 8.134
C 6.279 -5.308 6.913
C 6.749 -4.241 6.100
C 6.219 -3.924 4.838
O 5.228 -4.626 4.244
C 6.727 -2.814 4.139
C 6.218 -2.414 2.876
Li 3.161 -0.253 -2.507
H 5.224 -2.774 -0.089
H 4.101 -1.886 0.956
H 8.195 0.270 2.294
H 9.125 -0.397 4.489
H 9.184 -3.105 8.228
H 8.327 -4.992 9.587
H 6.457 -6.377 8.746
H 5.454 -5.916 6.559
H 4.936 -5.418 4.724
H 5.411 -2.995 2.447[\XYZ] | [V2000]
ChemNLP 3D
31 32 0 0 0 0 0 0 0 0999 V2000
3.1506 -1.7110 -1.4758 O 0 0 0 0 0 1 0 0 0 0 0 0
4.1988 -1.1630 -1.0540 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6966 -0.1501 -1.5971 O 0 0 0 0 0 1 0 0 0 0 0 0
4.8609 -1.7786 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2137 -0.6856 0.6845 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7349 -1.3211 2.2294 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7993 -0.5886 2.8260 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3121 -0.9527 4.0339 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7910 -2.0739 4.7368 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3185 -2.3889 5.9228 N 0 0 0 0 0 2 0 0 0 0 0 0
7.8187 -3.4289 6.5979 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3751 -3.7302 7.8697 C 0 0 0 0 0 3 0 0 0 0 0 0
7.8989 -4.7694 8.6161 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8345 -5.5650 8.1339 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2788 -5.3078 6.9129 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7490 -4.2411 6.1001 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2192 -3.9242 4.8381 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2275 -4.6256 4.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7273 -2.8141 4.1395 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2184 -2.4138 2.8759 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1605 -0.2535 -2.5069 Li 0 0 0 0 0 15 0 0 0 0 0 0
5.2236 -2.7737 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 -1.8856 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1948 0.2704 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1246 -0.3969 4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1841 -3.1047 8.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3271 -4.9918 9.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 -6.3766 8.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4544 -5.9160 6.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9358 -5.4178 4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 -2.9952 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 22 1 0
4 23 1 0
5 6 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 24 1 0
8 9 1 0
8 25 1 0
9 10 1 0
9 19 1 0
10 11 1 0
11 12 1 0
11 16 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 29 1 0
16 17 1 0
17 18 1 0
17 19 1 0
18 30 1 0
19 20 1 0
20 31 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 32 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.150625 -1.710976 -1.475768 0 VAL=1
M V30 2 C 4.198819 -1.162997 -1.054003 0 VAL=3
M V30 3 O 4.696566 -0.150136 -1.597114 0 VAL=1
M V30 4 C 4.860912 -1.778610 0.179071 0
M V30 5 S 6.213737 -0.685637 0.684452 0
M V30 6 C 6.734936 -1.321059 2.229424 0 VAL=3
M V30 7 C 7.799288 -0.588647 2.825964 0 VAL=3
M V30 8 C 8.312134 -0.952708 4.033865 0 VAL=3
M V30 9 C 7.791042 -2.073944 4.736830 0 VAL=3
M V30 10 N 8.318488 -2.388934 5.922784 0 VAL=2
M V30 11 C 7.818745 -3.428873 6.597862 0 VAL=3
M V30 12 C 8.375143 -3.730206 7.869696 0 VAL=3
M V30 13 C 7.898853 -4.769351 8.616130 0 VAL=3
M V30 14 C 6.834486 -5.564958 8.133885 0 VAL=3
M V30 15 C 6.278771 -5.307778 6.912914 0 VAL=3
M V30 16 C 6.748960 -4.241134 6.100133 0 VAL=3
M V30 17 C 6.219207 -3.924184 4.838132 0 VAL=3
M V30 18 O 5.227503 -4.625615 4.244068 0
M V30 19 C 6.727321 -2.814120 4.139500 0 VAL=3
M V30 20 C 6.218371 -2.413763 2.875857 0 VAL=3
M V30 21 Li 3.160509 -0.253480 -2.506852 0 VAL=-1
M V30 22 H 5.223561 -2.773709 -0.089027 0
M V30 23 H 4.101149 -1.885632 0.956037 0
M V30 24 H 8.194769 0.270430 2.294418 0
M V30 25 H 9.124641 -0.396860 4.488819 0
M V30 26 H 9.184095 -3.104660 8.228152 0
M V30 27 H 8.327090 -4.991813 9.587159 0
M V30 28 H 6.457139 -6.376579 8.745846 0
M V30 29 H 5.454357 -5.915988 6.559159 0
M V30 30 H 4.935759 -5.417772 4.724416 0
M V30 31 H 5.410851 -2.995167 2.446612 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 22
M V30 6 1 4 23
M V30 7 1 5 6
M V30 8 1 6 7
M V30 9 1 6 20
M V30 10 1 7 8
M V30 11 1 7 24
M V30 12 1 8 9
M V30 13 1 8 25
M V30 14 1 9 10
M V30 15 1 9 19
M V30 16 1 10 11
M V30 17 1 11 12
M V30 18 1 11 16
M V30 19 1 12 13
M V30 20 1 12 26
M V30 21 1 13 14
M V30 22 1 13 27
M V30 23 1 14 15
M V30 24 1 14 28
M V30 25 1 15 16
M V30 26 1 15 29
M V30 27 1 16 17
M V30 28 1 17 18
M V30 29 1 17 19
M V30 30 1 18 30
M V30 31 1 19 20
M V30 32 1 20 31
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,263.93988 | -55.725746 |
09614cedb41ece5f1044d7fbdf6f1a010f8b84b3f685dbb22c66fd071a5d4fb8 | [H]OC1C2C([H])C([H])C([H])C([H])C2NC2C([H])C([H])C(SC([H])([H])C(O)O[Li])C([H])C21 | [XYZ]
31
Li1 H10 C15 S1 N1 O3
O 4.368 -2.706 -0.749
C 5.184 -1.821 -0.589
O 6.458 -1.906 -0.656
C 4.696 -0.374 -0.260
S 3.935 -0.317 1.388
C 5.218 -0.996 2.393
C 6.564 -0.544 2.310
C 7.543 -1.057 3.118
C 7.236 -2.060 4.078
N 8.225 -2.568 4.817
C 7.941 -3.509 5.723
C 9.006 -4.070 6.475
C 8.770 -5.022 7.426
C 7.455 -5.468 7.680
C 6.405 -4.966 6.966
C 6.610 -3.983 5.961
C 5.575 -3.457 5.171
O 4.291 -3.846 5.284
C 5.876 -2.480 4.202
C 4.891 -1.939 3.339
Li 7.339 -0.798 0.230
H 3.910 -0.060 -0.952
H 5.558 0.320 -0.333
H 6.803 0.285 1.632
H 8.560 -0.674 3.081
H 10.013 -3.724 6.259
H 9.594 -5.442 7.992
H 7.287 -6.212 8.449
H 5.399 -5.309 7.173
H 4.147 -4.528 5.957
H 3.867 -2.293 3.428[\XYZ] | [V2000]
ChemNLP 3D
31 33 0 0 0 0 0 0 0 0999 V2000
4.3678 -2.7060 -0.7488 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1841 -1.8207 -0.5885 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4583 -1.9064 -0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 -0.3739 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 -0.3171 1.3877 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 -0.9962 2.3928 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5643 -0.5439 2.3098 C 0 0 0 0 0 3 0 0 0 0 0 0
7.5430 -1.0571 3.1182 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2359 -2.0605 4.0783 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2246 -2.5679 4.8168 N 0 0 0 0 0 2 0 0 0 0 0 0
7.9413 -3.5094 5.7226 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0058 -4.0699 6.4753 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7696 -5.0220 7.4262 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4546 -5.4676 7.6798 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4052 -4.9657 6.9661 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6100 -3.9827 5.9608 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5748 -3.4573 5.1713 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2909 -3.8456 5.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8763 -2.4802 4.2015 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8909 -1.9393 3.3387 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3389 -0.7976 0.2300 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.9103 -0.0597 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 0.3196 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 0.2845 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5604 -0.6737 3.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0128 -3.7242 6.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5938 -5.4424 7.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 -6.2117 8.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 -5.3090 7.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 -4.5283 5.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 -2.2928 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
3 21 1 0
4 5 1 0
4 22 1 0
4 23 1 0
5 6 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 24 1 0
8 9 1 0
8 25 1 0
9 10 1 0
9 19 1 0
10 11 1 0
11 12 1 0
11 16 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 29 1 0
16 17 1 0
17 18 1 0
17 19 1 0
18 30 1 0
19 20 1 0
20 31 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 33 0 0 0
M V30 BEGIN ATOM
M V30 1 O 4.367763 -2.705996 -0.748776 0 VAL=1
M V30 2 C 5.184054 -1.820718 -0.588544 0 VAL=3
M V30 3 O 6.458292 -1.906399 -0.655904 0
M V30 4 C 4.695835 -0.373880 -0.260146 0
M V30 5 S 3.934540 -0.317126 1.387657 0
M V30 6 C 5.217855 -0.996207 2.392762 0 VAL=3
M V30 7 C 6.564343 -0.543902 2.309759 0 VAL=3
M V30 8 C 7.542997 -1.057083 3.118180 0 VAL=3
M V30 9 C 7.235922 -2.060453 4.078326 0 VAL=3
M V30 10 N 8.224561 -2.567857 4.816834 0 VAL=2
M V30 11 C 7.941258 -3.509431 5.722606 0 VAL=3
M V30 12 C 9.005795 -4.069897 6.475333 0 VAL=3
M V30 13 C 8.769588 -5.022026 7.426191 0 VAL=3
M V30 14 C 7.454617 -5.467570 7.679828 0 VAL=3
M V30 15 C 6.405219 -4.965701 6.966113 0 VAL=3
M V30 16 C 6.610012 -3.982719 5.960809 0 VAL=3
M V30 17 C 5.574776 -3.457284 5.171349 0 VAL=3
M V30 18 O 4.290890 -3.845648 5.284237 0
M V30 19 C 5.876328 -2.480231 4.201522 0 VAL=3
M V30 20 C 4.890860 -1.939342 3.338726 0 VAL=3
M V30 21 Li 7.338911 -0.797640 0.229967 0 VAL=1
M V30 22 H 3.910309 -0.059686 -0.951812 0
M V30 23 H 5.557664 0.319563 -0.332732 0
M V30 24 H 6.802924 0.284540 1.631749 0
M V30 25 H 8.560382 -0.673702 3.080717 0
M V30 26 H 10.012760 -3.724157 6.258914 0
M V30 27 H 9.593777 -5.442367 7.991986 0
M V30 28 H 7.286723 -6.211688 8.448863 0
M V30 29 H 5.398679 -5.309033 7.173152 0
M V30 30 H 4.146720 -4.528319 5.956793 0
M V30 31 H 3.866577 -2.292822 3.428290 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 3 21
M V30 5 1 4 5
M V30 6 1 4 22
M V30 7 1 4 23
M V30 8 1 5 6
M V30 9 1 6 7
M V30 10 1 6 20
M V30 11 1 7 8
M V30 12 1 7 24
M V30 13 1 8 9
M V30 14 1 8 25
M V30 15 1 9 10
M V30 16 1 9 19
M V30 17 1 10 11
M V30 18 1 11 12
M V30 19 1 11 16
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 15 16
M V30 27 1 15 29
M V30 28 1 16 17
M V30 29 1 17 18
M V30 30 1 17 19
M V30 31 1 18 30
M V30 32 1 19 20
M V30 33 1 20 31
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,263.905843 | -55.763331 |
0c4c23c03cea8b7f25c67f03cde850cb941449531fd66a8c1d3b879680c87fec | [H]C12II1[K]13OS21(O)O3 | [XYZ]
9
K1 H1 C1 S1 I2 O3
O 1.395 -0.263 0.611
S 2.792 -0.136 0.133
O 3.635 -1.281 0.381
O 2.717 0.278 -1.295
C 3.478 1.288 1.000
I 2.234 2.977 0.557
I 3.249 0.960 3.100
K 0.475 0.660 -1.240
H 4.512 1.473 0.727[\XYZ] | [V2000]
ChemNLP 3D
9 12 0 0 0 0 0 0 0 0999 V2000
1.3950 -0.2628 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 -0.1363 0.1329 S 0 0 0 0 0 5 0 0 0 0 0 0
3.6352 -1.2809 0.3813 O 0 0 0 0 0 1 0 0 0 0 0 0
2.7170 0.2783 -1.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 1.2881 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 2.9770 0.5569 I 0 0 0 0 0 3 0 0 0 0 0 0
3.2494 0.9599 3.1000 I 0 0 0 0 0 2 0 0 0 0 0 0
0.4745 0.6595 -1.2404 K 0 0 0 0 0 4 0 0 0 0 0 0
4.5116 1.4728 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 8 1 0
2 3 1 0
2 4 1 0
2 5 1 0
2 8 1 0
4 8 1 0
5 6 1 0
5 7 1 0
5 9 1 0
6 7 1 0
6 8 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 12 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.395008 -0.262762 0.611270 0
M V30 2 S 2.792197 -0.136324 0.132859 0 VAL=5
M V30 3 O 3.635157 -1.280918 0.381302 0 VAL=1
M V30 4 O 2.717008 0.278258 -1.295293 0
M V30 5 C 3.477947 1.288099 0.999632 0
M V30 6 I 2.234336 2.976956 0.556901 0 VAL=3
M V30 7 I 3.249410 0.959878 3.100042 0 VAL=2
M V30 8 K 0.474526 0.659520 -1.240419 0 VAL=4
M V30 9 H 4.511611 1.472793 0.727206 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 8
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 5
M V30 6 1 2 8
M V30 7 1 4 8
M V30 8 1 5 6
M V30 9 1 5 7
M V30 10 1 5 9
M V30 11 1 6 7
M V30 12 1 6 8
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,858.158546 | -27.930137 |
a3a446e661cdc3035a93744f8147eeaeaf841bc18c9b2a5557b1e8555fbc4f97 | [H]C1(S(O)(O)O)II1[K] | [XYZ]
9
K1 H1 C1 S1 I2 O3
O 1.333 -0.818 0.243
S 2.730 -0.403 0.407
O 3.573 -1.452 0.981
O 3.294 0.216 -0.788
C 2.673 0.890 1.665
I 4.650 1.678 1.861
I 1.471 2.503 0.943
K 0.253 1.869 -2.065
H 2.294 0.515 2.610[\XYZ] | [V2000]
ChemNLP 3D
9 9 0 0 0 0 0 0 0 0999 V2000
1.3328 -0.8179 0.2428 O 0 0 0 0 0 1 0 0 0 0 0 0
2.7298 -0.4027 0.4071 S 0 0 0 0 0 4 0 0 0 0 0 0
3.5726 -1.4519 0.9808 O 0 0 0 0 0 1 0 0 0 0 0 0
3.2937 0.2155 -0.7878 O 0 0 0 0 0 1 0 0 0 0 0 0
2.6727 0.8900 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 1.6777 1.8611 I 0 0 0 0 0 2 0 0 0 0 0 0
1.4707 2.5033 0.9427 I 0 0 0 0 0 3 0 0 0 0 0 0
0.2532 1.8687 -2.0655 K 0 0 0 0 0 1 0 0 0 0 0 0
2.2941 0.5147 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 9 1 0
6 7 1 0
7 8 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 9 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.332848 -0.817942 0.242759 0 VAL=1
M V30 2 S 2.729806 -0.402661 0.407111 0 VAL=4
M V30 3 O 3.572633 -1.451921 0.980794 0 VAL=1
M V30 4 O 3.293736 0.215520 -0.787776 0 VAL=1
M V30 5 C 2.672747 0.889962 1.665032 0
M V30 6 I 4.649937 1.677731 1.861130 0 VAL=2
M V30 7 I 1.470687 2.503346 0.942719 0 VAL=3
M V30 8 K 0.253196 1.868672 -2.065475 0 VAL=1
M V30 9 H 2.294062 0.514673 2.609501 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 2 5
M V30 5 1 5 6
M V30 6 1 5 7
M V30 7 1 5 9
M V30 8 1 6 7
M V30 9 1 7 8
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,858.140934 | -27.937894 |
f80fdb2b8b84e24092c0b2d9a939db824fe9361b631f6dc656581d703f9dffc1 | [H]C1(S23(O)O[Li]2O3)II1 | [XYZ]
9
Li1 H1 C1 S1 I2 O3
O 1.132 -0.688 0.203
S 2.609 -0.449 0.241
O 2.713 1.019 -0.034
O 3.302 -0.922 1.398
C 3.219 -1.248 -1.248
I 2.444 -3.239 -1.290
I 2.228 -0.343 -2.914
Li 1.052 0.855 -0.451
H 4.299 -1.220 -1.344[\XYZ] | [V2000]
ChemNLP 3D
9 11 0 0 0 0 0 0 0 0999 V2000
1.1321 -0.6879 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -0.4493 0.2412 S 0 0 0 0 0 5 0 0 0 0 0 0
2.7128 1.0189 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 -0.9220 1.3984 O 0 0 0 0 0 1 0 0 0 0 0 0
3.2191 -1.2476 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 -3.2390 -1.2902 I 0 0 0 0 0 2 0 0 0 0 0 0
2.2285 -0.3435 -2.9144 I 0 0 0 0 0 2 0 0 0 0 0 0
1.0521 0.8548 -0.4513 Li 0 0 0 0 0 3 0 0 0 0 0 0
4.2991 -1.2202 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 8 1 0
2 3 1 0
2 4 1 0
2 5 1 0
2 8 1 0
3 8 1 0
5 6 1 0
5 7 1 0
5 9 1 0
6 7 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 11 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.132119 -0.687886 0.203014 0
M V30 2 S 2.608610 -0.449291 0.241229 0 VAL=5
M V30 3 O 2.712763 1.018885 -0.034485 0
M V30 4 O 3.301854 -0.921992 1.398355 0 VAL=1
M V30 5 C 3.219082 -1.247634 -1.248204 0
M V30 6 I 2.443994 -3.239013 -1.290186 0 VAL=2
M V30 7 I 2.228498 -0.343459 -2.914433 0 VAL=2
M V30 8 Li 1.052072 0.854766 -0.451267 0 VAL=3
M V30 9 H 4.299110 -1.220175 -1.344023 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 8
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 5
M V30 6 1 2 8
M V30 7 1 3 8
M V30 8 1 5 6
M V30 9 1 5 7
M V30 10 1 5 9
M V30 11 1 6 7
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,265.745814 | -27.954272 |
e9484e60947f79214a175478f77f00772b6217cac42412796c14197f92134595 | [H]C1C([H])C(SC([H])([H])C23NC4(C5C([H])C([H])C(Cl)C([H])C5[H])N5N2[K]543)C([H])C([H])C1Cl | [XYZ]
32
K1 H10 C15 S1 N3 Cl2
Cl 0.246 0.148 -2.351
C 1.148 0.363 -0.903
C 2.171 -0.525 -0.585
C 2.897 -0.338 0.583
C 2.607 0.723 1.442
S 3.504 0.873 2.959
C 4.097 2.614 2.857
C 5.303 2.657 1.989
N 5.241 2.741 0.661
N 6.524 2.592 0.222
C 7.271 2.420 1.315
C 8.706 2.180 1.282
C 9.413 1.908 2.462
C 10.778 1.679 2.435
C 11.459 1.719 1.225
Cl 13.162 1.435 1.188
C 10.779 1.987 0.042
C 9.414 2.217 0.072
N 6.537 2.408 2.451
C 1.564 1.592 1.119
C 0.845 1.419 -0.051
K 5.776 0.336 0.936
H 2.391 -1.361 -1.241
H 3.694 -1.048 0.848
H 4.329 2.895 3.887
H 3.292 3.249 2.482
H 8.882 1.882 3.411
H 11.315 1.470 3.353
H 11.319 2.017 -0.896
H 8.886 2.437 -0.853
H 1.305 2.400 1.794
H 0.038 2.099 -0.301[\XYZ] | [V2000]
ChemNLP 3D
32 37 0 0 0 0 0 0 0 0999 V2000
0.2457 0.1480 -2.3507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 0.3630 -0.9030 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1706 -0.5245 -0.5852 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8972 -0.3382 0.5832 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6071 0.7234 1.4425 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5036 0.8734 2.9591 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 2.6142 2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 2.6569 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 2.7409 0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5241 2.5923 0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 2.4200 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7056 2.1802 1.2821 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4127 1.9085 2.4622 C 0 0 0 0 0 3 0 0 0 0 0 0
10.7778 1.6793 2.4352 C 0 0 0 0 0 3 0 0 0 0 0 0
11.4586 1.7194 1.2245 C 0 0 0 0 0 3 0 0 0 0 0 0
13.1620 1.4355 1.1882 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.7789 1.9869 0.0423 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4138 2.2169 0.0724 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5371 2.4076 2.4509 N 0 0 0 0 0 2 0 0 0 0 0 0
1.5645 1.5920 1.1193 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8446 1.4192 -0.0513 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7763 0.3365 0.9355 K 0 0 0 0 0 4 0 0 0 0 0 0
2.3914 -1.3610 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 -1.0476 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 2.8955 3.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 3.2494 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8817 1.8822 3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3152 1.4696 3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3191 2.0171 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8859 2.4373 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 2.4005 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 2.0988 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 23 1 0
4 5 1 0
4 24 1 0
5 6 1 0
5 20 1 0
6 7 1 0
7 8 1 0
7 25 1 0
7 26 1 0
8 9 1 0
8 19 1 0
8 22 1 0
9 10 1 0
9 22 1 0
10 11 1 0
10 22 1 0
11 12 1 0
11 19 1 0
11 22 1 0
12 13 1 0
12 18 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 29 1 0
18 30 1 0
20 21 1 0
20 31 1 0
21 32 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 37 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl 0.245704 0.148044 -2.350656 0
M V30 2 C 1.148235 0.363021 -0.903012 0 VAL=3
M V30 3 C 2.170597 -0.524533 -0.585204 0 VAL=3
M V30 4 C 2.897214 -0.338156 0.583217 0 VAL=3
M V30 5 C 2.607069 0.723360 1.442470 0 VAL=3
M V30 6 S 3.503649 0.873445 2.959145 0
M V30 7 C 4.097384 2.614230 2.857042 0
M V30 8 C 5.303089 2.656908 1.988870 0
M V30 9 N 5.240567 2.740865 0.661052 0
M V30 10 N 6.524069 2.592316 0.221824 0
M V30 11 C 7.270930 2.419988 1.315043 0
M V30 12 C 8.705620 2.180167 1.282067 0 VAL=3
M V30 13 C 9.412654 1.908467 2.462222 0 VAL=3
M V30 14 C 10.777832 1.679331 2.435151 0 VAL=3
M V30 15 C 11.458564 1.719425 1.224543 0 VAL=3
M V30 16 Cl 13.162030 1.435492 1.188202 0
M V30 17 C 10.778888 1.986882 0.042324 0 VAL=3
M V30 18 C 9.413808 2.216876 0.072353 0 VAL=3
M V30 19 N 6.537124 2.407598 2.450890 0 VAL=2
M V30 20 C 1.564480 1.592046 1.119289 0 VAL=3
M V30 21 C 0.844631 1.419206 -0.051318 0 VAL=3
M V30 22 K 5.776289 0.336490 0.935539 0 VAL=4
M V30 23 H 2.391422 -1.360964 -1.241257 0
M V30 24 H 3.694038 -1.047555 0.847511 0
M V30 25 H 4.328867 2.895463 3.887054 0
M V30 26 H 3.292289 3.249421 2.481764 0
M V30 27 H 8.881744 1.882206 3.411127 0
M V30 28 H 11.315177 1.469581 3.352823 0
M V30 29 H 11.319147 2.017076 -0.896454 0
M V30 30 H 8.885891 2.437256 -0.853364 0
M V30 31 H 1.305075 2.400482 1.793630 0
M V30 32 H 0.038322 2.098767 -0.300687 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 21
M V30 4 1 3 4
M V30 5 1 3 23
M V30 6 1 4 5
M V30 7 1 4 24
M V30 8 1 5 6
M V30 9 1 5 20
M V30 10 1 6 7
M V30 11 1 7 8
M V30 12 1 7 25
M V30 13 1 7 26
M V30 14 1 8 9
M V30 15 1 8 19
M V30 16 1 8 22
M V30 17 1 9 10
M V30 18 1 9 22
M V30 19 1 10 11
M V30 20 1 10 22
M V30 21 1 11 12
M V30 22 1 11 19
M V30 23 1 11 22
M V30 24 1 12 13
M V30 25 1 12 18
M V30 26 1 13 14
M V30 27 1 13 27
M V30 28 1 14 15
M V30 29 1 14 28
M V30 30 1 15 16
M V30 31 1 15 17
M V30 32 1 17 18
M V30 33 1 17 29
M V30 34 1 18 30
M V30 35 1 20 21
M V30 36 1 20 31
M V30 37 1 21 32
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,660.524399 | -56.667919 |
03041d43d36951deb4ef552963a82b73ab40188a4932e66feb0f6788b2a51a84 | [H]C1C([H])C(SC([H])([H])C23NC(C4C([H])C([H])C(Cl)C([H])C4[H])N4N2[K]43)C([H])C([H])C1Cl | [XYZ]
32
K1 H10 C15 S1 N3 Cl2
Cl -0.056 -0.788 -1.780
C 0.868 0.184 -0.706
C 0.732 0.016 0.667
C 1.471 0.803 1.536
C 2.368 1.747 1.036
S 3.301 2.779 2.127
C 4.267 1.494 3.028
C 5.522 1.220 2.278
N 5.579 0.406 1.225
N 6.852 0.533 0.732
C 7.464 1.416 1.525
C 8.865 1.816 1.381
C 9.497 1.854 0.132
C 10.837 2.198 0.028
C 11.561 2.493 1.177
Cl 13.238 2.883 1.053
C 10.950 2.469 2.425
C 9.610 2.134 2.522
N 6.656 1.909 2.490
C 2.499 1.906 -0.341
C 1.746 1.133 -1.215
K 5.615 2.547 0.032
H 0.035 -0.720 1.056
H 1.342 0.693 2.605
H 3.645 0.603 3.135
H 4.474 1.910 4.017
H 8.933 1.614 -0.775
H 11.322 2.235 -0.942
H 11.522 2.704 3.317
H 9.129 2.100 3.493
H 3.189 2.668 -0.735
H 1.837 1.276 -2.288[\XYZ] | [V2000]
ChemNLP 3D
32 36 0 0 0 0 0 0 0 0999 V2000
-0.0561 -0.7880 -1.7798 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 0.1841 -0.7061 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7319 0.0164 0.6673 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4707 0.8032 1.5356 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3678 1.7467 1.0357 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3009 2.7793 2.1274 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 1.4935 3.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 1.2200 2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5791 0.4061 1.2253 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8515 0.5326 0.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4639 1.4161 1.5252 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8654 1.8158 1.3806 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4974 1.8542 0.1318 C 0 0 0 0 0 3 0 0 0 0 0 0
10.8371 2.1983 0.0278 C 0 0 0 0 0 3 0 0 0 0 0 0
11.5611 2.4926 1.1773 C 0 0 0 0 0 3 0 0 0 0 0 0
13.2378 2.8828 1.0528 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.9498 2.4688 2.4249 C 0 0 0 0 0 3 0 0 0 0 0 0
9.6102 2.1340 2.5221 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6555 1.9086 2.4896 N 0 0 0 0 0 2 0 0 0 0 0 0
2.4992 1.9062 -0.3410 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7460 1.1335 -1.2151 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6147 2.5465 0.0316 K 0 0 0 0 0 3 0 0 0 0 0 0
0.0349 -0.7200 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 0.6932 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 0.6026 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 1.9099 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9329 1.6138 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3221 2.2349 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5215 2.7041 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1294 2.0996 3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 2.6678 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 1.2757 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 23 1 0
4 5 1 0
4 24 1 0
5 6 1 0
5 20 1 0
6 7 1 0
7 8 1 0
7 25 1 0
7 26 1 0
8 9 1 0
8 19 1 0
8 22 1 0
9 10 1 0
9 22 1 0
10 11 1 0
10 22 1 0
11 12 1 0
11 19 1 0
12 13 1 0
12 18 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 29 1 0
18 30 1 0
20 21 1 0
20 31 1 0
21 32 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 36 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl -0.056092 -0.788007 -1.779785 0
M V30 2 C 0.868206 0.184067 -0.706112 0 VAL=3
M V30 3 C 0.731922 0.016391 0.667274 0 VAL=3
M V30 4 C 1.470665 0.803155 1.535647 0 VAL=3
M V30 5 C 2.367815 1.746726 1.035702 0 VAL=3
M V30 6 S 3.300909 2.779297 2.127407 0
M V30 7 C 4.266604 1.493515 3.027766 0
M V30 8 C 5.521584 1.219956 2.278197 0
M V30 9 N 5.579082 0.406130 1.225254 0
M V30 10 N 6.851527 0.532591 0.732223 0
M V30 11 C 7.463878 1.416144 1.525176 0 VAL=3
M V30 12 C 8.865430 1.815815 1.380589 0 VAL=3
M V30 13 C 9.497357 1.854197 0.131820 0 VAL=3
M V30 14 C 10.837076 2.198347 0.027813 0 VAL=3
M V30 15 C 11.561123 2.492617 1.177296 0 VAL=3
M V30 16 Cl 13.237838 2.882821 1.052768 0
M V30 17 C 10.949804 2.468818 2.424863 0 VAL=3
M V30 18 C 9.610247 2.134004 2.522063 0 VAL=3
M V30 19 N 6.655507 1.908638 2.489577 0 VAL=2
M V30 20 C 2.499213 1.906230 -0.340987 0 VAL=3
M V30 21 C 1.746006 1.133473 -1.215070 0 VAL=3
M V30 22 K 5.614724 2.546541 0.031571 0 VAL=3
M V30 23 H 0.034942 -0.719972 1.056105 0
M V30 24 H 1.341966 0.693182 2.605404 0
M V30 25 H 3.645352 0.602602 3.134836 0
M V30 26 H 4.474141 1.909877 4.017114 0
M V30 27 H 8.932882 1.613790 -0.775349 0
M V30 28 H 11.322076 2.234910 -0.941637 0
M V30 29 H 11.521523 2.704090 3.316908 0
M V30 30 H 9.129436 2.099590 3.493179 0
M V30 31 H 3.188704 2.667836 -0.734649 0
M V30 32 H 1.836646 1.275703 -2.288101 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 21
M V30 4 1 3 4
M V30 5 1 3 23
M V30 6 1 4 5
M V30 7 1 4 24
M V30 8 1 5 6
M V30 9 1 5 20
M V30 10 1 6 7
M V30 11 1 7 8
M V30 12 1 7 25
M V30 13 1 7 26
M V30 14 1 8 9
M V30 15 1 8 19
M V30 16 1 8 22
M V30 17 1 9 10
M V30 18 1 9 22
M V30 19 1 10 11
M V30 20 1 10 22
M V30 21 1 11 12
M V30 22 1 11 19
M V30 23 1 12 13
M V30 24 1 12 18
M V30 25 1 13 14
M V30 26 1 13 27
M V30 27 1 14 15
M V30 28 1 14 28
M V30 29 1 15 16
M V30 30 1 15 17
M V30 31 1 17 18
M V30 32 1 17 29
M V30 33 1 18 30
M V30 34 1 20 21
M V30 35 1 20 31
M V30 36 1 21 32
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,660.52168 | -56.67019 |
aaa7c72ce6fddbfcc492ad13212f020eb99a231af0529826f2a2b9bb1cb76290 | [H]C1C([H])C(S2C([H])([H])C34NC5(C6C([H])C([H])C(Cl)C([H])C6[H])N6N3[K]6254)C([H])C([H])C1Cl | [XYZ]
32
K1 H10 C15 S1 N3 Cl2
Cl -1.323 -0.405 -1.901
C 0.051 0.200 -1.052
C 0.617 1.410 -1.436
C 1.730 1.888 -0.766
C 2.283 1.165 0.292
S 3.692 1.876 1.058
C 4.442 0.567 2.096
C 5.788 1.111 2.423
N 5.999 1.931 3.450
N 7.298 2.334 3.338
C 7.774 1.743 2.240
C 9.126 1.946 1.739
C 10.059 2.698 2.468
C 11.347 2.881 1.996
C 11.723 2.316 0.783
Cl 13.329 2.542 0.191
C 10.815 1.569 0.042
C 9.528 1.386 0.518
N 6.843 0.995 1.604
C 1.703 -0.040 0.678
C 0.589 -0.522 0.004
K 6.027 3.559 1.586
H 0.193 1.972 -2.260
H 2.180 2.830 -1.066
H 4.510 -0.363 1.527
H 3.839 0.418 2.996
H 9.770 3.134 3.422
H 12.064 3.456 2.570
H 11.117 1.130 -0.902
H 8.819 0.796 -0.059
H 2.108 -0.611 1.505
H 0.139 -1.460 0.307[\XYZ] | [V2000]
ChemNLP 3D
32 38 0 0 0 0 0 0 0 0999 V2000
-1.3232 -0.4048 -1.9007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 0.1999 -1.0524 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6171 1.4103 -1.4358 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7301 1.8879 -0.7656 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2831 1.1651 0.2920 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6922 1.8763 1.0583 S 0 0 0 0 0 3 0 0 0 0 0 0
4.4415 0.5670 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7879 1.1114 2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9990 1.9314 3.4503 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2980 2.3337 3.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7741 1.7435 2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1260 1.9462 1.7387 C 0 0 0 0 0 3 0 0 0 0 0 0
10.0586 2.6980 2.4678 C 0 0 0 0 0 3 0 0 0 0 0 0
11.3474 2.8809 1.9956 C 0 0 0 0 0 3 0 0 0 0 0 0
11.7228 2.3156 0.7829 C 0 0 0 0 0 3 0 0 0 0 0 0
13.3294 2.5420 0.1911 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.8149 1.5689 0.0419 C 0 0 0 0 0 3 0 0 0 0 0 0
9.5276 1.3859 0.5178 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8434 0.9952 1.6041 N 0 0 0 0 0 2 0 0 0 0 0 0
1.7033 -0.0397 0.6776 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5890 -0.5217 0.0044 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0270 3.5586 1.5863 K 0 0 0 0 0 5 0 0 0 0 0 0
0.1934 1.9721 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1798 2.8304 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 -0.3627 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 0.4175 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7697 3.1337 3.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0641 3.4562 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1175 1.1299 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8191 0.7956 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 -0.6110 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1392 -1.4605 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 23 1 0
4 5 1 0
4 24 1 0
5 6 1 0
5 20 1 0
6 7 1 0
6 22 1 0
7 8 1 0
7 25 1 0
7 26 1 0
8 9 1 0
8 19 1 0
8 22 1 0
9 10 1 0
9 22 1 0
10 11 1 0
10 22 1 0
11 12 1 0
11 19 1 0
11 22 1 0
12 13 1 0
12 18 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 29 1 0
18 30 1 0
20 21 1 0
20 31 1 0
21 32 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 38 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl -1.323158 -0.404817 -1.900743 0
M V30 2 C 0.050961 0.199892 -1.052412 0 VAL=3
M V30 3 C 0.617080 1.410269 -1.435777 0 VAL=3
M V30 4 C 1.730147 1.887904 -0.765562 0 VAL=3
M V30 5 C 2.283089 1.165119 0.292016 0 VAL=3
M V30 6 S 3.692241 1.876258 1.058296 0 VAL=3
M V30 7 C 4.441523 0.566951 2.096302 0
M V30 8 C 5.787893 1.111353 2.422929 0
M V30 9 N 5.999031 1.931410 3.450295 0
M V30 10 N 7.298034 2.333727 3.337887 0
M V30 11 C 7.774122 1.743462 2.239516 0
M V30 12 C 9.126003 1.946216 1.738745 0 VAL=3
M V30 13 C 10.058555 2.697986 2.467797 0 VAL=3
M V30 14 C 11.347442 2.880933 1.995648 0 VAL=3
M V30 15 C 11.722836 2.315553 0.782883 0 VAL=3
M V30 16 Cl 13.329376 2.542001 0.191091 0
M V30 17 C 10.814889 1.568896 0.041910 0 VAL=3
M V30 18 C 9.527601 1.385896 0.517825 0 VAL=3
M V30 19 N 6.843443 0.995207 1.604147 0 VAL=2
M V30 20 C 1.703282 -0.039695 0.677562 0 VAL=3
M V30 21 C 0.589033 -0.521667 0.004416 0 VAL=3
M V30 22 K 6.027005 3.558611 1.586281 0 VAL=5
M V30 23 H 0.193385 1.972066 -2.259961 0
M V30 24 H 2.179798 2.830427 -1.066249 0
M V30 25 H 4.510129 -0.362684 1.527300 0
M V30 26 H 3.839140 0.417505 2.996002 0
M V30 27 H 9.769734 3.133725 3.421730 0
M V30 28 H 12.064147 3.456205 2.570368 0
M V30 29 H 11.117475 1.129901 -0.901724 0
M V30 30 H 8.819131 0.795562 -0.058871 0
M V30 31 H 2.108409 -0.610981 1.504662 0
M V30 32 H 0.139157 -1.460450 0.306678 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 21
M V30 4 1 3 4
M V30 5 1 3 23
M V30 6 1 4 5
M V30 7 1 4 24
M V30 8 1 5 6
M V30 9 1 5 20
M V30 10 1 6 7
M V30 11 1 6 22
M V30 12 1 7 8
M V30 13 1 7 25
M V30 14 1 7 26
M V30 15 1 8 9
M V30 16 1 8 19
M V30 17 1 8 22
M V30 18 1 9 10
M V30 19 1 9 22
M V30 20 1 10 11
M V30 21 1 10 22
M V30 22 1 11 12
M V30 23 1 11 19
M V30 24 1 11 22
M V30 25 1 12 13
M V30 26 1 12 18
M V30 27 1 13 14
M V30 28 1 13 27
M V30 29 1 14 15
M V30 30 1 14 28
M V30 31 1 15 16
M V30 32 1 15 17
M V30 33 1 17 18
M V30 34 1 17 29
M V30 35 1 18 30
M V30 36 1 20 21
M V30 37 1 20 31
M V30 38 1 21 32
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,660.523776 | -56.673401 |
82eca328999d6f67da0b81cd26cf594636543c2de985bc6ad688136ae6b5c035 | [H]C1C([H])C(SC([H])([H])C2NC(C3C([H])C([H])C(Cl)C([H])C3[H])N3[K]N23)C([H])C([H])C1Cl | [XYZ]
32
K1 H10 C15 S1 N3 Cl2
Cl 1.834 2.491 -1.496
C 2.260 1.425 -0.195
C 3.277 0.496 -0.380
C 3.729 -0.235 0.711
C 3.172 -0.037 1.972
S 3.910 -0.807 3.388
C 4.761 0.690 4.050
C 5.523 1.407 2.993
N 5.022 2.442 2.310
N 5.999 2.788 1.412
C 7.001 1.929 1.616
C 8.225 1.945 0.838
C 9.275 1.076 1.158
C 10.443 1.067 0.416
C 10.576 1.933 -0.663
Cl 12.029 1.921 -1.601
C 9.550 2.807 -0.998
C 8.384 2.809 -0.252
N 6.746 1.049 2.599
C 2.091 0.832 2.120
C 1.629 1.568 1.037
K 4.005 3.552 0.318
H 3.723 0.358 -1.365
H 4.541 -0.944 0.589
H 5.436 0.298 4.812
H 4.024 1.346 4.523
H 9.162 0.403 2.001
H 11.253 0.394 0.673
H 9.665 3.481 -1.839
H 7.577 3.498 -0.520
H 1.617 0.945 3.089
H 0.784 2.248 1.149[\XYZ] | [V2000]
ChemNLP 3D
32 35 0 0 0 0 0 0 0 0999 V2000
1.8336 2.4912 -1.4965 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 1.4253 -0.1949 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2774 0.4964 -0.3801 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7291 -0.2354 0.7106 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1722 -0.0366 1.9719 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9101 -0.8068 3.3878 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 0.6903 4.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5225 1.4073 2.9927 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0219 2.4424 2.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 2.7884 1.4119 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0011 1.9295 1.6157 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2246 1.9446 0.8380 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2753 1.0757 1.1581 C 0 0 0 0 0 3 0 0 0 0 0 0
10.4431 1.0675 0.4161 C 0 0 0 0 0 3 0 0 0 0 0 0
10.5761 1.9333 -0.6627 C 0 0 0 0 0 3 0 0 0 0 0 0
12.0293 1.9212 -1.6011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.5501 2.8073 -0.9983 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3836 2.8094 -0.2517 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7459 1.0487 2.5994 N 0 0 0 0 0 2 0 0 0 0 0 0
2.0910 0.8320 2.1195 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6288 1.5682 1.0366 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0050 3.5516 0.3178 K 0 0 0 0 0 2 0 0 0 0 0 0
3.7230 0.3576 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 -0.9442 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 0.2978 4.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 1.3455 4.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1617 0.4031 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2532 0.3938 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6655 3.4806 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5768 3.4984 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 0.9448 3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 2.2481 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 23 1 0
4 5 1 0
4 24 1 0
5 6 1 0
5 20 1 0
6 7 1 0
7 8 1 0
7 25 1 0
7 26 1 0
8 9 1 0
8 19 1 0
9 10 1 0
9 22 1 0
10 11 1 0
10 22 1 0
11 12 1 0
11 19 1 0
12 13 1 0
12 18 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 29 1 0
18 30 1 0
20 21 1 0
20 31 1 0
21 32 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 35 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl 1.833577 2.491244 -1.496487 0
M V30 2 C 2.259870 1.425347 -0.194943 0 VAL=3
M V30 3 C 3.277413 0.496435 -0.380054 0 VAL=3
M V30 4 C 3.729140 -0.235423 0.710648 0 VAL=3
M V30 5 C 3.172166 -0.036611 1.971880 0 VAL=3
M V30 6 S 3.910086 -0.806765 3.387758 0
M V30 7 C 4.760625 0.690313 4.049841 0
M V30 8 C 5.522539 1.407264 2.992666 0 VAL=3
M V30 9 N 5.021948 2.442352 2.310456 0
M V30 10 N 5.999170 2.788421 1.411898 0
M V30 11 C 7.001147 1.929470 1.615683 0 VAL=3
M V30 12 C 8.224582 1.944578 0.838011 0 VAL=3
M V30 13 C 9.275292 1.075710 1.158084 0 VAL=3
M V30 14 C 10.443082 1.067476 0.416061 0 VAL=3
M V30 15 C 10.576113 1.933344 -0.662692 0 VAL=3
M V30 16 Cl 12.029274 1.921237 -1.601074 0
M V30 17 C 9.550099 2.807257 -0.998304 0 VAL=3
M V30 18 C 8.383573 2.809361 -0.251725 0 VAL=3
M V30 19 N 6.745895 1.048652 2.599409 0 VAL=2
M V30 20 C 2.090967 0.832006 2.119509 0 VAL=3
M V30 21 C 1.628834 1.568163 1.036638 0 VAL=3
M V30 22 K 4.005033 3.551636 0.317788 0 VAL=2
M V30 23 H 3.722955 0.357612 -1.365045 0
M V30 24 H 4.541254 -0.944202 0.589009 0
M V30 25 H 5.435953 0.297781 4.811683 0
M V30 26 H 4.023576 1.345524 4.522513 0
M V30 27 H 9.161690 0.403121 2.000988 0
M V30 28 H 11.253214 0.393830 0.672580 0
M V30 29 H 9.665497 3.480565 -1.839465 0
M V30 30 H 7.576839 3.498397 -0.519758 0
M V30 31 H 1.616629 0.944799 3.089070 0
M V30 32 H 0.783501 2.248073 1.148534 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 21
M V30 4 1 3 4
M V30 5 1 3 23
M V30 6 1 4 5
M V30 7 1 4 24
M V30 8 1 5 6
M V30 9 1 5 20
M V30 10 1 6 7
M V30 11 1 7 8
M V30 12 1 7 25
M V30 13 1 7 26
M V30 14 1 8 9
M V30 15 1 8 19
M V30 16 1 9 10
M V30 17 1 9 22
M V30 18 1 10 11
M V30 19 1 10 22
M V30 20 1 11 12
M V30 21 1 11 19
M V30 22 1 12 13
M V30 23 1 12 18
M V30 24 1 13 14
M V30 25 1 13 27
M V30 26 1 14 15
M V30 27 1 14 28
M V30 28 1 15 16
M V30 29 1 15 17
M V30 30 1 17 18
M V30 31 1 17 29
M V30 32 1 18 30
M V30 33 1 20 21
M V30 34 1 20 31
M V30 35 1 21 32
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,660.544027 | -56.678898 |
68ede9f783a98a67e550734c2bdffb69618c898876f6e89564e01cded741c798 | [H]C1C([H])C([H])C(C([H])([H])C2([H])OC3C([H])C([H])C(C([H])([H])C4([H])SC(O)NC4O)C([H])C3C([H])([H])C2([H])[H])C([H])C1[H].[Li] | [XYZ]
44
Li1 H18 C20 S1 N1 O3
O 3.002 -0.126 5.179
C 3.530 -0.844 4.370
N 2.924 -1.886 3.714
C 3.700 -2.519 2.836
O 3.268 -3.477 2.162
C 5.105 -1.982 2.664
C 5.293 -1.468 1.223
C 6.669 -0.880 1.045
C 6.872 0.489 1.207
C 8.140 1.030 1.082
C 9.225 0.204 0.793
C 9.041 -1.173 0.640
C 7.761 -1.699 0.773
C 10.232 -2.055 0.365
C 11.495 -1.383 0.903
C 11.595 0.040 0.349
C 12.809 0.809 0.905
C 12.822 0.825 2.413
C 11.961 1.667 3.114
C 11.944 1.661 4.501
C 12.790 0.814 5.206
C 13.654 -0.025 4.515
C 13.669 -0.020 3.126
O 10.436 0.808 0.671
S 5.232 -0.668 3.885
Li 1.708 -3.090 2.913
H 5.833 -2.772 2.870
H 4.530 -0.710 1.019
H 5.134 -2.307 0.536
H 6.033 1.139 1.432
H 8.306 2.093 1.208
H 7.615 -2.769 0.656
H 10.330 -2.226 -0.714
H 10.097 -3.033 0.838
H 12.383 -1.949 0.612
H 11.454 -1.347 1.996
H 11.684 -0.003 -0.751
H 13.720 0.342 0.520
H 12.760 1.831 0.519
H 11.299 2.332 2.569
H 11.267 2.320 5.033
H 12.777 0.809 6.290
H 14.320 -0.687 5.056
H 14.350 -0.677 2.595[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
3.0019 -0.1262 5.1785 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5302 -0.8442 4.3697 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9243 -1.8864 3.7140 N 0 0 0 0 0 2 0 0 0 0 0 0
3.7002 -2.5188 2.8356 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2677 -3.4768 2.1623 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1046 -1.9816 2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 -1.4682 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6692 -0.8796 1.0445 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8722 0.4891 1.2074 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1397 1.0300 1.0821 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2253 0.2038 0.7930 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0414 -1.1729 0.6399 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7614 -1.6988 0.7734 C 0 0 0 0 0 3 0 0 0 0 0 0
10.2319 -2.0554 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4946 -1.3827 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5954 0.0400 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8095 0.8087 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8220 0.8255 2.4134 C 0 0 0 0 0 3 0 0 0 0 0 0
11.9607 1.6675 3.1137 C 0 0 0 0 0 3 0 0 0 0 0 0
11.9441 1.6607 4.5008 C 0 0 0 0 0 3 0 0 0 0 0 0
12.7900 0.8137 5.2057 C 0 0 0 0 0 3 0 0 0 0 0 0
13.6542 -0.0246 4.5146 C 0 0 0 0 0 3 0 0 0 0 0 0
13.6688 -0.0200 3.1262 C 0 0 0 0 0 3 0 0 0 0 0 0
10.4363 0.8081 0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 -0.6683 3.8847 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 -3.0900 2.9127 Li 0 0 0 0 0 15 0 0 0 0 0 0
5.8332 -2.7716 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 -0.7095 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 -2.3065 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 1.1385 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3059 2.0931 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6149 -2.7689 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3300 -2.2265 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0972 -3.0327 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3830 -1.9490 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4537 -1.3474 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6842 -0.0026 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7198 0.3419 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7604 1.8310 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2987 2.3317 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2673 2.3196 5.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7769 0.8085 6.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3200 -0.6875 5.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3497 -0.6774 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 25 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 25 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 13 1 0
9 10 1 0
9 30 1 0
10 11 1 0
10 31 1 0
11 12 1 0
11 24 1 0
12 13 1 0
12 14 1 0
13 32 1 0
14 15 1 0
14 33 1 0
14 34 1 0
15 16 1 0
15 35 1 0
15 36 1 0
16 17 1 0
16 24 1 0
16 37 1 0
17 18 1 0
17 38 1 0
17 39 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 40 1 0
20 21 1 0
20 41 1 0
21 22 1 0
21 42 1 0
22 23 1 0
22 43 1 0
23 44 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.001935 -0.126245 5.178528 0 VAL=1
M V30 2 C 3.530245 -0.844242 4.369688 0 VAL=3
M V30 3 N 2.924251 -1.886419 3.714047 0 VAL=2
M V30 4 C 3.700232 -2.518750 2.835581 0 VAL=3
M V30 5 O 3.267703 -3.476757 2.162342 0 VAL=1
M V30 6 C 5.104627 -1.981567 2.663574 0
M V30 7 C 5.292909 -1.468220 1.222757 0
M V30 8 C 6.669170 -0.879587 1.044513 0 VAL=3
M V30 9 C 6.872241 0.489066 1.207423 0 VAL=3
M V30 10 C 8.139667 1.030016 1.082107 0 VAL=3
M V30 11 C 9.225286 0.203778 0.793036 0 VAL=3
M V30 12 C 9.041419 -1.172867 0.639926 0 VAL=3
M V30 13 C 7.761437 -1.698802 0.773435 0 VAL=3
M V30 14 C 10.231897 -2.055414 0.364561 0
M V30 15 C 11.494624 -1.382685 0.902993 0
M V30 16 C 11.595395 0.039955 0.348671 0
M V30 17 C 12.809452 0.808674 0.904868 0
M V30 18 C 12.821972 0.825494 2.413401 0 VAL=3
M V30 19 C 11.960749 1.667458 3.113701 0 VAL=3
M V30 20 C 11.944128 1.660736 4.500808 0 VAL=3
M V30 21 C 12.789968 0.813732 5.205684 0 VAL=3
M V30 22 C 13.654239 -0.024615 4.514592 0 VAL=3
M V30 23 C 13.668799 -0.019966 3.126169 0 VAL=3
M V30 24 O 10.436257 0.808117 0.671206 0
M V30 25 S 5.231994 -0.668285 3.884674 0
M V30 26 Li 1.708378 -3.090033 2.912718 0 VAL=-1
M V30 27 H 5.833194 -2.771576 2.870143 0
M V30 28 H 4.530162 -0.709521 1.019302 0
M V30 29 H 5.133893 -2.306517 0.535928 0
M V30 30 H 6.032551 1.138513 1.432471 0
M V30 31 H 8.305890 2.093119 1.207797 0
M V30 32 H 7.614851 -2.768861 0.656228 0
M V30 33 H 10.330047 -2.226462 -0.713832 0
M V30 34 H 10.097176 -3.032651 0.838110 0
M V30 35 H 12.383000 -1.948951 0.611931 0
M V30 36 H 11.453687 -1.347397 1.996132 0
M V30 37 H 11.684238 -0.002590 -0.751115 0
M V30 38 H 13.719807 0.341890 0.519865 0
M V30 39 H 12.760404 1.830971 0.519156 0
M V30 40 H 11.298679 2.331692 2.569007 0
M V30 41 H 11.267321 2.319566 5.033221 0
M V30 42 H 12.776949 0.808520 6.289919 0
M V30 43 H 14.319979 -0.687450 5.055737 0
M V30 44 H 14.349697 -0.677366 2.594994 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 25
M V30 4 1 3 4
M V30 5 1 4 5
M V30 6 1 4 6
M V30 7 1 6 7
M V30 8 1 6 25
M V30 9 1 6 27
M V30 10 1 7 8
M V30 11 1 7 28
M V30 12 1 7 29
M V30 13 1 8 9
M V30 14 1 8 13
M V30 15 1 9 10
M V30 16 1 9 30
M V30 17 1 10 11
M V30 18 1 10 31
M V30 19 1 11 12
M V30 20 1 11 24
M V30 21 1 12 13
M V30 22 1 12 14
M V30 23 1 13 32
M V30 24 1 14 15
M V30 25 1 14 33
M V30 26 1 14 34
M V30 27 1 15 16
M V30 28 1 15 35
M V30 29 1 15 36
M V30 30 1 16 17
M V30 31 1 16 24
M V30 32 1 16 37
M V30 33 1 17 18
M V30 34 1 17 38
M V30 35 1 17 39
M V30 36 1 18 19
M V30 37 1 18 23
M V30 38 1 19 20
M V30 39 1 19 40
M V30 40 1 20 21
M V30 41 1 20 41
M V30 42 1 21 22
M V30 43 1 21 42
M V30 44 1 22 23
M V30 45 1 22 43
M V30 46 1 23 44
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,459.331017 | -69.811049 |
b776af44cc9ed920e354eeecaddbe94be395a4f4b47d55b33dd42b4939ed6f85 | [H]C1C([H])C([H])C(C([H])([H])C2([H])OC3C([H])C([H])C(C([H])([H])C4([H])SC(O)NC4O)C([H])C3C([H])([H])C2([H])[H])C([H])C1[H].[Li] | [XYZ]
44
Li1 H18 C20 S1 N1 O3
O 2.897 -0.552 5.092
C 3.523 -1.139 4.196
N 2.989 -2.183 3.539
C 3.802 -2.731 2.594
O 3.523 -3.682 1.899
C 5.150 -2.010 2.468
C 5.343 -1.480 1.038
C 6.714 -0.871 0.888
C 6.913 0.492 1.098
C 8.183 1.037 1.016
C 9.276 0.219 0.730
C 9.096 -1.151 0.526
C 7.813 -1.679 0.609
C 10.291 -2.029 0.258
C 11.539 -1.378 0.855
C 11.659 0.064 0.357
C 12.855 0.805 0.987
C 12.778 0.818 2.493
C 11.915 1.698 3.142
C 11.818 1.697 4.525
C 12.585 0.816 5.278
C 13.448 -0.063 4.639
C 13.542 -0.065 3.254
O 10.491 0.824 0.664
S 5.139 -0.696 3.696
Li 1.599 -1.708 4.709
H 5.949 -2.721 2.701
H 4.567 -0.739 0.821
H 5.216 -2.320 0.348
H 6.068 1.133 1.328
H 8.345 2.096 1.176
H 7.669 -2.744 0.455
H 10.420 -2.168 -0.822
H 10.141 -3.019 0.700
H 12.435 -1.933 0.569
H 11.466 -1.382 1.947
H 11.788 0.062 -0.740
H 13.776 0.318 0.654
H 12.852 1.829 0.603
H 11.315 2.388 2.558
H 11.142 2.386 5.020
H 12.510 0.818 6.359
H 14.051 -0.753 5.220
H 14.220 -0.755 2.763[\XYZ] | [V2000]
ChemNLP 3D
44 46 0 0 0 0 0 0 0 0999 V2000
2.8972 -0.5519 5.0922 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5230 -1.1386 4.1958 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9892 -2.1831 3.5389 N 0 0 0 0 0 2 0 0 0 0 0 0
3.8020 -2.7307 2.5939 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5229 -3.6816 1.8986 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1501 -2.0104 2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3430 -1.4796 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7141 -0.8707 0.8881 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9130 0.4919 1.0977 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1829 1.0369 1.0161 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2758 0.2191 0.7299 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0956 -1.1513 0.5261 C 0 0 0 0 0 3 0 0 0 0 0 0
7.8125 -1.6789 0.6091 C 0 0 0 0 0 3 0 0 0 0 0 0
10.2914 -2.0292 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5386 -1.3779 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6591 0.0637 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8549 0.8045 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7782 0.8176 2.4934 C 0 0 0 0 0 3 0 0 0 0 0 0
11.9146 1.6977 3.1418 C 0 0 0 0 0 3 0 0 0 0 0 0
11.8179 1.6968 4.5254 C 0 0 0 0 0 3 0 0 0 0 0 0
12.5848 0.8165 5.2781 C 0 0 0 0 0 3 0 0 0 0 0 0
13.4481 -0.0634 4.6395 C 0 0 0 0 0 3 0 0 0 0 0 0
13.5420 -0.0645 3.2539 C 0 0 0 0 0 3 0 0 0 0 0 0
10.4908 0.8239 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 -0.6960 3.6962 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -1.7083 4.7086 Li 0 0 0 0 0 15 0 0 0 0 0 0
5.9489 -2.7214 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5668 -0.7391 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 -2.3202 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 1.1332 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3451 2.0962 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6691 -2.7442 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4198 -2.1678 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1408 -3.0191 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4350 -1.9333 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4662 -1.3817 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7879 0.0620 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7759 0.3183 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8521 1.8286 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3151 2.3881 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1421 2.3862 5.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5100 0.8180 6.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0510 -0.7532 5.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2205 -0.7549 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 25 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 25 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 13 1 0
9 10 1 0
9 30 1 0
10 11 1 0
10 31 1 0
11 12 1 0
11 24 1 0
12 13 1 0
12 14 1 0
13 32 1 0
14 15 1 0
14 33 1 0
14 34 1 0
15 16 1 0
15 35 1 0
15 36 1 0
16 17 1 0
16 24 1 0
16 37 1 0
17 18 1 0
17 38 1 0
17 39 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 40 1 0
20 21 1 0
20 41 1 0
21 22 1 0
21 42 1 0
22 23 1 0
22 43 1 0
23 44 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 46 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.897178 -0.551878 5.092210 0 VAL=1
M V30 2 C 3.523001 -1.138629 4.195802 0 VAL=3
M V30 3 N 2.989218 -2.183147 3.538872 0 VAL=2
M V30 4 C 3.801954 -2.730704 2.593950 0 VAL=3
M V30 5 O 3.522914 -3.681575 1.898561 0 VAL=1
M V30 6 C 5.150085 -2.010360 2.468226 0
M V30 7 C 5.342966 -1.479566 1.038122 0
M V30 8 C 6.714138 -0.870743 0.888058 0 VAL=3
M V30 9 C 6.912991 0.491867 1.097737 0 VAL=3
M V30 10 C 8.182909 1.036877 1.016136 0 VAL=3
M V30 11 C 9.275752 0.219080 0.729920 0 VAL=3
M V30 12 C 9.095605 -1.151307 0.526073 0 VAL=3
M V30 13 C 7.812532 -1.678919 0.609112 0 VAL=3
M V30 14 C 10.291355 -2.029229 0.257939 0
M V30 15 C 11.538619 -1.377873 0.855347 0
M V30 16 C 11.659143 0.063746 0.356940 0
M V30 17 C 12.854931 0.804539 0.986897 0
M V30 18 C 12.778152 0.817629 2.493386 0 VAL=3
M V30 19 C 11.914605 1.697745 3.141840 0 VAL=3
M V30 20 C 11.817945 1.696752 4.525427 0 VAL=3
M V30 21 C 12.584827 0.816478 5.278080 0 VAL=3
M V30 22 C 13.448063 -0.063362 4.639458 0 VAL=3
M V30 23 C 13.542003 -0.064545 3.253905 0 VAL=3
M V30 24 O 10.490794 0.823940 0.664302 0
M V30 25 S 5.138717 -0.695956 3.696156 0
M V30 26 Li 1.598576 -1.708286 4.708551 0 VAL=-1
M V30 27 H 5.948942 -2.721380 2.701246 0
M V30 28 H 4.566846 -0.739115 0.820919 0
M V30 29 H 5.215791 -2.320192 0.347949 0
M V30 30 H 6.068450 1.133199 1.327967 0
M V30 31 H 8.345063 2.096206 1.176148 0
M V30 32 H 7.669066 -2.744237 0.454579 0
M V30 33 H 10.419763 -2.167775 -0.822162 0
M V30 34 H 10.140802 -3.019078 0.700265 0
M V30 35 H 12.434995 -1.933313 0.569293 0
M V30 36 H 11.466223 -1.381747 1.947420 0
M V30 37 H 11.787877 0.061984 -0.739630 0
M V30 38 H 13.775887 0.318313 0.654279 0
M V30 39 H 12.852117 1.828607 0.602901 0
M V30 40 H 11.315072 2.388070 2.558491 0
M V30 41 H 11.142119 2.386175 5.019500 0
M V30 42 H 12.510026 0.817969 6.359440 0
M V30 43 H 14.051048 -0.753231 5.220155 0
M V30 44 H 14.220484 -0.754923 2.762928 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 25
M V30 4 1 3 4
M V30 5 1 4 5
M V30 6 1 4 6
M V30 7 1 6 7
M V30 8 1 6 25
M V30 9 1 6 27
M V30 10 1 7 8
M V30 11 1 7 28
M V30 12 1 7 29
M V30 13 1 8 9
M V30 14 1 8 13
M V30 15 1 9 10
M V30 16 1 9 30
M V30 17 1 10 11
M V30 18 1 10 31
M V30 19 1 11 12
M V30 20 1 11 24
M V30 21 1 12 13
M V30 22 1 12 14
M V30 23 1 13 32
M V30 24 1 14 15
M V30 25 1 14 33
M V30 26 1 14 34
M V30 27 1 15 16
M V30 28 1 15 35
M V30 29 1 15 36
M V30 30 1 16 17
M V30 31 1 16 24
M V30 32 1 16 37
M V30 33 1 17 18
M V30 34 1 17 38
M V30 35 1 17 39
M V30 36 1 18 19
M V30 37 1 18 23
M V30 38 1 19 20
M V30 39 1 19 40
M V30 40 1 20 21
M V30 41 1 20 41
M V30 42 1 21 22
M V30 43 1 21 42
M V30 44 1 22 23
M V30 45 1 22 43
M V30 46 1 23 44
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,459.331205 | -69.811269 |
8a2655af9bd6040d197d6eb3e0e07ac1480964026e826b72e180c431dac873d1 | [H]C1C([H])C([H])C(C([H])([H])C2([H])OC3C([H])C([H])C(C([H])([H])C4([H])SC(O)NC4O[Li])C([H])C3C([H])([H])C2([H])[H])C([H])C1[H] | [XYZ]
44
Li1 H18 C20 S1 N1 O3
O 3.715 0.988 0.437
C 3.817 0.043 1.173
N 4.122 -1.239 0.826
C 4.191 -2.084 1.816
O 4.518 -3.301 1.709
C 3.936 -1.528 3.221
C 5.191 -1.802 4.083
C 6.428 -1.221 3.448
C 6.667 0.149 3.540
C 7.753 0.716 2.904
C 8.628 -0.083 2.169
C 8.430 -1.467 2.086
C 7.319 -2.009 2.723
C 9.419 -2.322 1.331
C 10.765 -1.601 1.223
C 10.555 -0.170 0.716
C 11.852 0.663 0.679
C 12.500 0.739 2.038
C 11.977 1.572 3.027
C 12.563 1.626 4.284
C 13.675 0.848 4.571
C 14.200 0.018 3.593
C 13.618 -0.038 2.334
O 9.650 0.555 1.553
S 3.557 0.207 2.949
Li 5.833 -4.209 2.121
H 3.073 -2.021 3.680
H 5.288 -2.899 4.172
H 5.048 -1.399 5.085
H 5.987 0.774 4.103
H 7.931 1.786 2.949
H 7.165 -3.107 2.663
H 9.028 -2.538 0.330
H 9.558 -3.276 1.848
H 11.418 -2.129 0.525
H 11.253 -1.573 2.202
H 10.121 -0.200 -0.303
H 12.533 0.212 -0.052
H 11.590 1.664 0.335
H 11.108 2.183 2.812
H 12.145 2.282 5.045
H 14.134 0.888 5.552
H 15.071 -0.598 3.809
H 14.043 -0.683 1.572[\XYZ] | [V2000]
ChemNLP 3D
44 47 0 0 0 0 0 0 0 0999 V2000
3.7147 0.9885 0.4372 O 0 0 0 0 0 1 0 0 0 0 0 0
3.8173 0.0430 1.1729 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1222 -1.2392 0.8260 N 0 0 0 0 0 2 0 0 0 0 0 0
4.1910 -2.0844 1.8156 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5178 -3.3007 1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 -1.5277 3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1907 -1.8015 4.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4283 -1.2214 3.4479 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6670 0.1490 3.5395 C 0 0 0 0 0 3 0 0 0 0 0 0
7.7526 0.7163 2.9037 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6278 -0.0830 2.1687 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4301 -1.4666 2.0862 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3189 -2.0089 2.7229 C 0 0 0 0 0 3 0 0 0 0 0 0
9.4187 -2.3216 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 -1.6006 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5551 -0.1701 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8515 0.6630 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4999 0.7389 2.0381 C 0 0 0 0 0 3 0 0 0 0 0 0
11.9772 1.5721 3.0268 C 0 0 0 0 0 3 0 0 0 0 0 0
12.5632 1.6263 4.2838 C 0 0 0 0 0 3 0 0 0 0 0 0
13.6751 0.8485 4.5713 C 0 0 0 0 0 3 0 0 0 0 0 0
14.2000 0.0179 3.5934 C 0 0 0 0 0 3 0 0 0 0 0 0
13.6183 -0.0380 2.3336 C 0 0 0 0 0 3 0 0 0 0 0 0
9.6503 0.5550 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 0.2068 2.9491 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 -4.2090 2.1205 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.0729 -2.0205 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2884 -2.8993 4.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0484 -1.3994 5.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9874 0.7739 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 1.7855 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1653 -3.1068 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0277 -2.5375 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5584 -3.2765 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4177 -2.1288 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2526 -1.5728 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1209 -0.1999 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5333 0.2124 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5901 1.6638 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1085 2.1833 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1452 2.2816 5.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1345 0.8880 5.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0707 -0.5980 3.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0427 -0.6833 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 25 1 0
3 4 1 0
4 5 1 0
4 6 1 0
5 26 1 0
6 7 1 0
6 25 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 13 1 0
9 10 1 0
9 30 1 0
10 11 1 0
10 31 1 0
11 12 1 0
11 24 1 0
12 13 1 0
12 14 1 0
13 32 1 0
14 15 1 0
14 33 1 0
14 34 1 0
15 16 1 0
15 35 1 0
15 36 1 0
16 17 1 0
16 24 1 0
16 37 1 0
17 18 1 0
17 38 1 0
17 39 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 40 1 0
20 21 1 0
20 41 1 0
21 22 1 0
21 42 1 0
22 23 1 0
22 43 1 0
23 44 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 47 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.714708 0.988451 0.437177 0 VAL=1
M V30 2 C 3.817308 0.042970 1.172872 0 VAL=3
M V30 3 N 4.122208 -1.239183 0.826010 0 VAL=2
M V30 4 C 4.190953 -2.084364 1.815605 0 VAL=3
M V30 5 O 4.517827 -3.300702 1.708657 0
M V30 6 C 3.935931 -1.527743 3.220728 0
M V30 7 C 5.190741 -1.801513 4.083128 0
M V30 8 C 6.428250 -1.221435 3.447908 0 VAL=3
M V30 9 C 6.666956 0.149029 3.539524 0 VAL=3
M V30 10 C 7.752616 0.716330 2.903664 0 VAL=3
M V30 11 C 8.627816 -0.083029 2.168702 0 VAL=3
M V30 12 C 8.430141 -1.466565 2.086248 0 VAL=3
M V30 13 C 7.318863 -2.008919 2.722891 0 VAL=3
M V30 14 C 9.418715 -2.321592 1.330774 0
M V30 15 C 10.764599 -1.600567 1.222665 0
M V30 16 C 10.555054 -0.170069 0.715597 0
M V30 17 C 11.851511 0.662997 0.679336 0
M V30 18 C 12.499912 0.738881 2.038055 0 VAL=3
M V30 19 C 11.977207 1.572126 3.026770 0 VAL=3
M V30 20 C 12.563158 1.626264 4.283809 0 VAL=3
M V30 21 C 13.675086 0.848493 4.571325 0 VAL=3
M V30 22 C 14.199975 0.017879 3.593424 0 VAL=3
M V30 23 C 13.618292 -0.038036 2.333634 0 VAL=3
M V30 24 O 9.650272 0.555039 1.552930 0
M V30 25 S 3.557427 0.206826 2.949056 0
M V30 26 Li 5.833450 -4.208994 2.120515 0 VAL=1
M V30 27 H 3.072937 -2.020516 3.680397 0
M V30 28 H 5.288357 -2.899264 4.171544 0
M V30 29 H 5.048384 -1.399419 5.084777 0
M V30 30 H 5.987397 0.773882 4.102727 0
M V30 31 H 7.931052 1.785545 2.948569 0
M V30 32 H 7.165252 -3.106757 2.662690 0
M V30 33 H 9.027743 -2.537504 0.329854 0
M V30 34 H 9.558443 -3.276492 1.847925 0
M V30 35 H 11.417662 -2.128756 0.525386 0
M V30 36 H 11.252634 -1.572846 2.201686 0
M V30 37 H 10.120912 -0.199869 -0.303157 0
M V30 38 H 12.533261 0.212353 -0.051862 0
M V30 39 H 11.590090 1.663795 0.334665 0
M V30 40 H 11.108497 2.183324 2.812488 0
M V30 41 H 12.145169 2.281585 5.045207 0
M V30 42 H 14.134475 0.888000 5.552489 0
M V30 43 H 15.070713 -0.598012 3.809294 0
M V30 44 H 14.042683 -0.683335 1.572093 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 25
M V30 4 1 3 4
M V30 5 1 4 5
M V30 6 1 4 6
M V30 7 1 5 26
M V30 8 1 6 7
M V30 9 1 6 25
M V30 10 1 6 27
M V30 11 1 7 8
M V30 12 1 7 28
M V30 13 1 7 29
M V30 14 1 8 9
M V30 15 1 8 13
M V30 16 1 9 10
M V30 17 1 9 30
M V30 18 1 10 11
M V30 19 1 10 31
M V30 20 1 11 12
M V30 21 1 11 24
M V30 22 1 12 13
M V30 23 1 12 14
M V30 24 1 13 32
M V30 25 1 14 15
M V30 26 1 14 33
M V30 27 1 14 34
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 15 36
M V30 31 1 16 17
M V30 32 1 16 24
M V30 33 1 16 37
M V30 34 1 17 18
M V30 35 1 17 38
M V30 36 1 17 39
M V30 37 1 18 19
M V30 38 1 18 23
M V30 39 1 19 20
M V30 40 1 19 40
M V30 41 1 20 21
M V30 42 1 20 41
M V30 43 1 21 22
M V30 44 1 21 42
M V30 45 1 22 23
M V30 46 1 22 43
M V30 47 1 23 44
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,459.293896 | -69.807983 |
47d0cfff3f8a1aa07e98d8aff78796e50a3d2b9d3ad27f849560ea412c51ef8f | [H]C1C([H])C([H])C(C([H])([H])C2([H])OC3C([H])C([H])C(C([H])([H])C4([H])SC(O[Li])NC4O)C([H])C3C([H])([H])C2([H])[H])C([H])C1[H] | [XYZ]
44
Li1 H18 C20 S1 N1 O3
O 2.104 -3.429 3.585
C 3.092 -2.695 3.444
N 4.330 -2.868 3.761
C 5.178 -1.850 3.429
O 6.339 -1.769 3.743
C 4.520 -0.755 2.545
C 5.039 -0.833 1.097
C 6.494 -0.445 1.000
C 6.854 0.896 0.887
C 8.187 1.258 0.798
C 9.180 0.279 0.818
C 8.836 -1.069 0.942
C 7.493 -1.413 1.038
C 9.920 -2.116 0.995
C 11.213 -1.476 1.499
C 11.527 -0.248 0.642
C 12.815 0.478 1.073
C 12.857 0.760 2.554
C 13.737 0.066 3.381
C 13.773 0.322 4.745
C 12.925 1.272 5.297
C 12.043 1.967 4.480
C 12.010 1.714 3.116
O 10.467 0.707 0.705
S 2.766 -1.080 2.633
Li 1.181 -2.618 2.346
H 4.738 0.227 2.974
H 4.439 -0.155 0.481
H 4.886 -1.852 0.721
H 6.089 1.665 0.859
H 8.475 2.299 0.705
H 7.223 -2.459 1.144
H 10.079 -2.537 -0.005
H 9.621 -2.939 1.651
H 12.043 -2.184 1.436
H 11.096 -1.174 2.544
H 11.644 -0.561 -0.411
H 13.672 -0.135 0.779
H 12.863 1.417 0.514
H 14.405 -0.677 2.955
H 14.466 -0.222 5.378
H 12.953 1.471 6.362
H 11.380 2.712 4.908
H 11.319 2.258 2.482[\XYZ] | [V2000]
ChemNLP 3D
44 47 0 0 0 0 0 0 0 0999 V2000
2.1036 -3.4287 3.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -2.6952 3.4436 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3297 -2.8682 3.7609 N 0 0 0 0 0 2 0 0 0 0 0 0
5.1781 -1.8505 3.4289 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3392 -1.7688 3.7432 O 0 0 0 0 0 1 0 0 0 0 0 0
4.5199 -0.7545 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0387 -0.8333 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4943 -0.4455 0.9999 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8544 0.8958 0.8867 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1874 1.2583 0.7982 C 0 0 0 0 0 3 0 0 0 0 0 0
9.1799 0.2788 0.8178 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8356 -1.0695 0.9420 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4928 -1.4134 1.0378 C 0 0 0 0 0 3 0 0 0 0 0 0
9.9195 -2.1159 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2132 -1.4759 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5267 -0.2476 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8145 0.4779 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8570 0.7602 2.5544 C 0 0 0 0 0 3 0 0 0 0 0 0
13.7370 0.0656 3.3806 C 0 0 0 0 0 3 0 0 0 0 0 0
13.7734 0.3217 4.7448 C 0 0 0 0 0 3 0 0 0 0 0 0
12.9254 1.2718 5.2969 C 0 0 0 0 0 3 0 0 0 0 0 0
12.0429 1.9667 4.4798 C 0 0 0 0 0 3 0 0 0 0 0 0
12.0099 1.7136 3.1164 C 0 0 0 0 0 3 0 0 0 0 0 0
10.4666 0.7069 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 -1.0799 2.6326 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -2.6179 2.3464 Li 0 0 0 0 0 1 0 0 0 0 0 0
4.7381 0.2274 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -0.1554 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 -1.8517 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0890 1.6645 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4748 2.2985 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2233 -2.4592 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0788 -2.5372 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6214 -2.9390 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0427 -2.1839 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0960 -1.1743 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6444 -0.5608 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6721 -0.1346 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8634 1.4175 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4047 -0.6766 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4665 -0.2219 5.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9533 1.4706 6.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3804 2.7117 4.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3193 2.2585 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 26 1 0
2 3 1 0
2 25 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 25 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 13 1 0
9 10 1 0
9 30 1 0
10 11 1 0
10 31 1 0
11 12 1 0
11 24 1 0
12 13 1 0
12 14 1 0
13 32 1 0
14 15 1 0
14 33 1 0
14 34 1 0
15 16 1 0
15 35 1 0
15 36 1 0
16 17 1 0
16 24 1 0
16 37 1 0
17 18 1 0
17 38 1 0
17 39 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 40 1 0
20 21 1 0
20 41 1 0
21 22 1 0
21 42 1 0
22 23 1 0
22 43 1 0
23 44 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 47 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.103553 -3.428675 3.585262 0
M V30 2 C 3.091949 -2.695201 3.443580 0 VAL=3
M V30 3 N 4.329661 -2.868212 3.760893 0 VAL=2
M V30 4 C 5.178110 -1.850465 3.428885 0 VAL=3
M V30 5 O 6.339208 -1.768839 3.743174 0 VAL=1
M V30 6 C 4.519852 -0.754530 2.544871 0
M V30 7 C 5.038711 -0.833289 1.096569 0
M V30 8 C 6.494328 -0.445474 0.999939 0 VAL=3
M V30 9 C 6.854375 0.895812 0.886725 0 VAL=3
M V30 10 C 8.187384 1.258263 0.798205 0 VAL=3
M V30 11 C 9.179945 0.278756 0.817793 0 VAL=3
M V30 12 C 8.835572 -1.069487 0.941986 0 VAL=3
M V30 13 C 7.492838 -1.413362 1.037837 0 VAL=3
M V30 14 C 9.919549 -2.115924 0.995172 0
M V30 15 C 11.213168 -1.475853 1.498738 0
M V30 16 C 11.526734 -0.247576 0.641934 0
M V30 17 C 12.814543 0.477944 1.072589 0
M V30 18 C 12.857029 0.760188 2.554432 0 VAL=3
M V30 19 C 13.737043 0.065587 3.380562 0 VAL=3
M V30 20 C 13.773353 0.321656 4.744801 0 VAL=3
M V30 21 C 12.925447 1.271834 5.296938 0 VAL=3
M V30 22 C 12.042884 1.966728 4.479760 0 VAL=3
M V30 23 C 12.009902 1.713649 3.116381 0 VAL=3
M V30 24 O 10.466621 0.706916 0.704994 0
M V30 25 S 2.766310 -1.079928 2.632589 0
M V30 26 Li 1.180907 -2.617948 2.346397 0 VAL=1
M V30 27 H 4.738119 0.227410 2.973620 0
M V30 28 H 4.439125 -0.155351 0.480994 0
M V30 29 H 4.886075 -1.851739 0.721235 0
M V30 30 H 6.088963 1.664509 0.858743 0
M V30 31 H 8.474761 2.298541 0.704882 0
M V30 32 H 7.223337 -2.459246 1.143987 0
M V30 33 H 10.078804 -2.537248 -0.004526 0
M V30 34 H 9.621373 -2.939031 1.651039 0
M V30 35 H 12.042693 -2.183922 1.436396 0
M V30 36 H 11.095958 -1.174263 2.544248 0
M V30 37 H 11.644422 -0.560767 -0.410945 0
M V30 38 H 13.672127 -0.134583 0.779259 0
M V30 39 H 12.863371 1.417498 0.514330 0
M V30 40 H 14.404673 -0.676569 2.954981 0
M V30 41 H 14.466481 -0.221893 5.377651 0
M V30 42 H 12.953278 1.470565 6.362312 0
M V30 43 H 11.380442 2.711675 4.907979 0
M V30 44 H 11.319297 2.258479 2.482116 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 26
M V30 3 1 2 3
M V30 4 1 2 25
M V30 5 1 3 4
M V30 6 1 4 5
M V30 7 1 4 6
M V30 8 1 6 7
M V30 9 1 6 25
M V30 10 1 6 27
M V30 11 1 7 8
M V30 12 1 7 28
M V30 13 1 7 29
M V30 14 1 8 9
M V30 15 1 8 13
M V30 16 1 9 10
M V30 17 1 9 30
M V30 18 1 10 11
M V30 19 1 10 31
M V30 20 1 11 12
M V30 21 1 11 24
M V30 22 1 12 13
M V30 23 1 12 14
M V30 24 1 13 32
M V30 25 1 14 15
M V30 26 1 14 33
M V30 27 1 14 34
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 15 36
M V30 31 1 16 17
M V30 32 1 16 24
M V30 33 1 16 37
M V30 34 1 17 18
M V30 35 1 17 38
M V30 36 1 17 39
M V30 37 1 18 19
M V30 38 1 18 23
M V30 39 1 19 20
M V30 40 1 19 40
M V30 41 1 20 21
M V30 42 1 20 41
M V30 43 1 21 22
M V30 44 1 21 42
M V30 45 1 22 23
M V30 46 1 22 43
M V30 47 1 23 44
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,459.29344 | -69.819028 |
8bccbcb282311c1b064b82bf792be78c5b0629fa6e6f558fc8fec20b0950c9ac | [H]C1C([H])C([H])C(C([H])([H])C2([H])OC3C([H])C([H])C(C([H])([H])C4([H])SC(O[Li])NC4O)C([H])C3C([H])([H])C2([H])[H])C([H])C1[H] | [XYZ]
44
Li1 H18 C20 S1 N1 O3
O 1.773 -3.736 3.405
C 2.661 -2.904 3.172
N 3.775 -2.664 3.773
C 4.521 -1.640 3.264
O 5.515 -1.177 3.766
C 3.979 -1.077 1.920
C 4.909 -1.446 0.748
C 6.241 -0.745 0.877
C 6.406 0.561 0.420
C 7.618 1.212 0.582
C 8.678 0.567 1.218
C 8.529 -0.744 1.678
C 7.309 -1.383 1.499
C 9.666 -1.429 2.392
C 10.596 -0.376 2.990
C 10.985 0.630 1.906
C 11.899 1.740 2.453
C 13.232 1.170 2.865
C 14.175 0.815 1.901
C 15.389 0.257 2.278
C 15.674 0.047 3.621
C 14.740 0.397 4.587
C 13.525 0.952 4.210
O 9.833 1.275 1.365
S 2.356 -1.800 1.734
Li 0.897 -3.450 1.928
H 3.892 0.010 2.002
H 4.421 -1.158 -0.189
H 5.047 -2.532 0.736
H 5.585 1.076 -0.068
H 7.756 2.226 0.227
H 7.186 -2.396 1.870
H 10.223 -2.063 1.693
H 9.277 -2.079 3.182
H 11.499 -0.846 3.387
H 10.091 0.147 3.808
H 11.506 0.103 1.086
H 12.031 2.491 1.670
H 11.406 2.223 3.301
H 13.964 0.983 0.849
H 16.115 -0.016 1.520
H 16.622 -0.388 3.915
H 14.956 0.237 5.638
H 12.799 1.228 4.969[\XYZ] | [V2000]
ChemNLP 3D
44 47 0 0 0 0 0 0 0 0999 V2000
1.7727 -3.7357 3.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 -2.9039 3.1725 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7750 -2.6642 3.7730 N 0 0 0 0 0 2 0 0 0 0 0 0
4.5215 -1.6401 3.2639 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5152 -1.1774 3.7663 O 0 0 0 0 0 1 0 0 0 0 0 0
3.9787 -1.0765 1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 -1.4458 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2406 -0.7452 0.8767 C 0 0 0 0 0 3 0 0 0 0 0 0
6.4055 0.5609 0.4202 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6177 1.2118 0.5819 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6784 0.5669 1.2179 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5286 -0.7439 1.6776 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3087 -1.3832 1.4991 C 0 0 0 0 0 3 0 0 0 0 0 0
9.6655 -1.4290 2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5956 -0.3757 2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9853 0.6301 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8994 1.7397 2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2323 1.1697 2.8654 C 0 0 0 0 0 3 0 0 0 0 0 0
14.1752 0.8155 1.9014 C 0 0 0 0 0 3 0 0 0 0 0 0
15.3891 0.2575 2.2776 C 0 0 0 0 0 3 0 0 0 0 0 0
15.6735 0.0467 3.6210 C 0 0 0 0 0 3 0 0 0 0 0 0
14.7398 0.3971 4.5866 C 0 0 0 0 0 3 0 0 0 0 0 0
13.5246 0.9523 4.2098 C 0 0 0 0 0 3 0 0 0 0 0 0
9.8326 1.2754 1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -1.8001 1.7337 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 -3.4502 1.9284 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.8919 0.0100 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 -1.1582 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 -2.5323 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 1.0765 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7561 2.2264 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 -2.3962 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2227 -2.0633 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2767 -2.0788 3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4988 -0.8456 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0915 0.1465 3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5065 0.1032 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0308 2.4910 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4055 2.2226 3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9643 0.9829 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1150 -0.0161 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6223 -0.3884 3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9562 0.2371 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7994 1.2278 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 26 1 0
2 3 1 0
2 25 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 25 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 13 1 0
9 10 1 0
9 30 1 0
10 11 1 0
10 31 1 0
11 12 1 0
11 24 1 0
12 13 1 0
12 14 1 0
13 32 1 0
14 15 1 0
14 33 1 0
14 34 1 0
15 16 1 0
15 35 1 0
15 36 1 0
16 17 1 0
16 24 1 0
16 37 1 0
17 18 1 0
17 38 1 0
17 39 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 40 1 0
20 21 1 0
20 41 1 0
21 22 1 0
21 42 1 0
22 23 1 0
22 43 1 0
23 44 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 47 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.772658 -3.735679 3.404812 0
M V30 2 C 2.660856 -2.903871 3.172488 0 VAL=3
M V30 3 N 3.775045 -2.664237 3.772957 0 VAL=2
M V30 4 C 4.521486 -1.640092 3.263894 0 VAL=3
M V30 5 O 5.515162 -1.177411 3.766276 0 VAL=1
M V30 6 C 3.978716 -1.076538 1.919509 0
M V30 7 C 4.909155 -1.445782 0.747611 0
M V30 8 C 6.240620 -0.745226 0.876733 0 VAL=3
M V30 9 C 6.405523 0.560889 0.420151 0 VAL=3
M V30 10 C 7.617702 1.211785 0.581939 0 VAL=3
M V30 11 C 8.678400 0.566851 1.217932 0 VAL=3
M V30 12 C 8.528635 -0.743854 1.677559 0 VAL=3
M V30 13 C 7.308739 -1.383155 1.499064 0 VAL=3
M V30 14 C 9.665512 -1.429026 2.392046 0
M V30 15 C 10.595591 -0.375687 2.990338 0
M V30 16 C 10.985283 0.630131 1.905917 0
M V30 17 C 11.899393 1.739665 2.453000 0
M V30 18 C 13.232286 1.169659 2.865385 0 VAL=3
M V30 19 C 14.175215 0.815499 1.901390 0 VAL=3
M V30 20 C 15.389105 0.257456 2.277568 0 VAL=3
M V30 21 C 15.673502 0.046696 3.620996 0 VAL=3
M V30 22 C 14.739764 0.397054 4.586592 0 VAL=3
M V30 23 C 13.524579 0.952282 4.209834 0 VAL=3
M V30 24 O 9.832638 1.275426 1.364867 0
M V30 25 S 2.356183 -1.800067 1.733726 0
M V30 26 Li 0.897227 -3.450196 1.928421 0 VAL=1
M V30 27 H 3.891868 0.009972 2.002014 0
M V30 28 H 4.421238 -1.158219 -0.189335 0
M V30 29 H 5.046893 -2.532257 0.736327 0
M V30 30 H 5.585121 1.076461 -0.067989 0
M V30 31 H 7.756076 2.226439 0.227140 0
M V30 32 H 7.185562 -2.396174 1.869928 0
M V30 33 H 10.222749 -2.063252 1.692662 0
M V30 34 H 9.276708 -2.078761 3.181779 0
M V30 35 H 11.498762 -0.845638 3.386844 0
M V30 36 H 10.091474 0.146533 3.808031 0
M V30 37 H 11.506455 0.103213 1.086149 0
M V30 38 H 12.030784 2.490973 1.669543 0
M V30 39 H 11.405541 2.222625 3.301152 0
M V30 40 H 13.964335 0.982915 0.849423 0
M V30 41 H 16.115040 -0.016066 1.519657 0
M V30 42 H 16.622347 -0.388449 3.914764 0
M V30 43 H 14.956185 0.237129 5.637819 0
M V30 44 H 12.799383 1.227836 4.968903 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 26
M V30 3 1 2 3
M V30 4 1 2 25
M V30 5 1 3 4
M V30 6 1 4 5
M V30 7 1 4 6
M V30 8 1 6 7
M V30 9 1 6 25
M V30 10 1 6 27
M V30 11 1 7 8
M V30 12 1 7 28
M V30 13 1 7 29
M V30 14 1 8 9
M V30 15 1 8 13
M V30 16 1 9 10
M V30 17 1 9 30
M V30 18 1 10 11
M V30 19 1 10 31
M V30 20 1 11 12
M V30 21 1 11 24
M V30 22 1 12 13
M V30 23 1 12 14
M V30 24 1 13 32
M V30 25 1 14 15
M V30 26 1 14 33
M V30 27 1 14 34
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 15 36
M V30 31 1 16 17
M V30 32 1 16 24
M V30 33 1 16 37
M V30 34 1 17 18
M V30 35 1 17 38
M V30 36 1 17 39
M V30 37 1 18 19
M V30 38 1 18 23
M V30 39 1 19 20
M V30 40 1 19 40
M V30 41 1 20 21
M V30 42 1 20 41
M V30 43 1 21 22
M V30 44 1 21 42
M V30 45 1 22 23
M V30 46 1 22 43
M V30 47 1 23 44
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,459.291889 | -69.818162 |
b97ceca7803a530051248af175b18ff7bac9d7b7b06058dbf76a58ab7c9de9c2 | [H]OC1C([H])C([H])C2C([H])C1C13O[K]14(O3)FC(F)(F4)C1C([H])C([H])C([H])C(OC([H])([H])C3C([H])C([H])C([H])C([H])C23)C1[H] | [XYZ]
43
K1 H14 C21 O4 F3
O 1.118 -2.672 0.931
C 1.877 -1.961 1.613
O 1.549 -1.261 2.597
C 3.358 -1.829 1.197
C 4.317 -1.848 2.200
C 5.663 -1.615 1.925
C 6.637 -1.556 3.041
C 7.644 -2.512 3.141
C 8.541 -2.485 4.199
C 8.440 -1.496 5.167
C 7.450 -0.528 5.065
C 6.541 -0.552 4.013
C 5.502 0.548 3.888
O 5.847 1.345 2.750
C 4.987 1.739 1.794
C 5.588 2.271 0.645
C 4.821 2.735 -0.406
C 3.435 2.684 -0.332
C 2.836 2.159 0.811
C 1.335 2.165 0.845
F 0.813 1.509 -0.225
F 0.795 1.580 1.922
F 0.825 3.400 0.789
C 3.592 1.686 1.882
C 6.052 -1.410 0.604
C 5.106 -1.376 -0.413
C 3.757 -1.559 -0.118
O 2.777 -1.412 -1.065
K 0.091 -0.529 0.768
H 4.000 -2.049 3.219
H 7.715 -3.289 2.387
H 9.317 -3.241 4.268
H 9.137 -1.472 5.997
H 7.382 0.253 5.816
H 5.513 1.194 4.775
H 4.497 0.124 3.780
H 6.670 2.315 0.606
H 5.300 3.139 -1.290
H 2.822 3.050 -1.147
H 3.093 1.305 2.769
H 7.096 -1.238 0.368
H 5.426 -1.186 -1.430
H 3.081 -1.480 -1.986[\XYZ] | [V2000]
ChemNLP 3D
43 49 0 0 0 0 0 0 0 0999 V2000
1.1180 -2.6721 0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -1.9612 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 -1.2614 2.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -1.8291 1.1975 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3173 -1.8478 2.1996 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6633 -1.6154 1.9249 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6367 -1.5560 3.0410 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6444 -2.5118 3.1407 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5413 -2.4854 4.1989 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4401 -1.4963 5.1669 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4495 -0.5283 5.0651 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5410 -0.5515 4.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5024 0.5478 3.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8468 1.3450 2.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 1.7390 1.7944 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5885 2.2713 0.6448 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8215 2.7350 -0.4057 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4351 2.6837 -0.3317 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8357 2.1591 0.8105 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3351 2.1653 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 1.5087 -0.2250 F 0 0 0 0 0 2 0 0 0 0 0 0
0.7947 1.5797 1.9218 F 0 0 0 0 0 2 0 0 0 0 0 0
0.8247 3.4004 0.7895 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 1.6856 1.8824 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0519 -1.4097 0.6039 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1063 -1.3761 -0.4132 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7570 -1.5589 -0.1183 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7772 -1.4121 -1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 -0.5290 0.7681 K 0 0 0 0 0 5 0 0 0 0 0 0
4.0003 -2.0491 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 -3.2891 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3170 -3.2406 4.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1370 -1.4723 5.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3820 0.2530 5.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 1.1938 4.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 0.1238 3.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 2.3150 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 3.1393 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 3.0502 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0935 1.3049 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 -1.2383 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4262 -1.1862 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -1.4799 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
2 3 1 0
2 4 1 0
2 29 1 0
3 29 1 0
4 5 1 0
4 27 1 0
5 6 1 0
5 30 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 12 1 0
8 9 1 0
8 31 1 0
9 10 1 0
9 32 1 0
10 11 1 0
10 33 1 0
11 12 1 0
11 34 1 0
12 13 1 0
13 14 1 0
13 35 1 0
13 36 1 0
14 15 1 0
15 16 1 0
15 24 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 24 1 0
20 21 1 0
20 22 1 0
20 23 1 0
21 29 1 0
22 29 1 0
24 40 1 0
25 26 1 0
25 41 1 0
26 27 1 0
26 42 1 0
27 28 1 0
28 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 49 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.118019 -2.672075 0.931354 0
M V30 2 C 1.877358 -1.961241 1.613054 0
M V30 3 O 1.548642 -1.261358 2.596783 0
M V30 4 C 3.358193 -1.829055 1.197451 0 VAL=3
M V30 5 C 4.317310 -1.847819 2.199630 0 VAL=3
M V30 6 C 5.663254 -1.615410 1.924858 0 VAL=3
M V30 7 C 6.636687 -1.555976 3.041010 0 VAL=3
M V30 8 C 7.644367 -2.511808 3.140705 0 VAL=3
M V30 9 C 8.541267 -2.485432 4.198898 0 VAL=3
M V30 10 C 8.440121 -1.496274 5.166901 0 VAL=3
M V30 11 C 7.449514 -0.528344 5.065084 0 VAL=3
M V30 12 C 6.540968 -0.551546 4.013018 0 VAL=3
M V30 13 C 5.502389 0.547751 3.887804 0
M V30 14 O 5.846782 1.344966 2.749690 0
M V30 15 C 4.986793 1.738989 1.794393 0 VAL=3
M V30 16 C 5.588472 2.271336 0.644770 0 VAL=3
M V30 17 C 4.821489 2.735019 -0.405652 0 VAL=3
M V30 18 C 3.435143 2.683651 -0.331703 0 VAL=3
M V30 19 C 2.835726 2.159098 0.810519 0 VAL=3
M V30 20 C 1.335060 2.165284 0.845191 0
M V30 21 F 0.813351 1.508673 -0.225011 0 VAL=2
M V30 22 F 0.794661 1.579665 1.921765 0 VAL=2
M V30 23 F 0.824724 3.400388 0.789455 0
M V30 24 C 3.592288 1.685621 1.882372 0 VAL=3
M V30 25 C 6.051893 -1.409733 0.603924 0 VAL=3
M V30 26 C 5.106333 -1.376134 -0.413177 0 VAL=3
M V30 27 C 3.756988 -1.558933 -0.118313 0 VAL=3
M V30 28 O 2.777223 -1.412093 -1.064564 0
M V30 29 K 0.091337 -0.529021 0.768104 0 VAL=5
M V30 30 H 4.000347 -2.049140 3.218667 0
M V30 31 H 7.714895 -3.289143 2.387449 0
M V30 32 H 9.317034 -3.240559 4.268076 0
M V30 33 H 9.137017 -1.472304 5.996887 0
M V30 34 H 7.381989 0.252977 5.815667 0
M V30 35 H 5.512726 1.193838 4.775292 0
M V30 36 H 4.496953 0.123846 3.779950 0
M V30 37 H 6.670270 2.314986 0.606489 0
M V30 38 H 5.299930 3.139349 -1.290289 0
M V30 39 H 2.821664 3.050226 -1.146891 0
M V30 40 H 3.093494 1.304877 2.768891 0
M V30 41 H 7.096432 -1.238280 0.368172 0
M V30 42 H 5.426246 -1.186179 -1.430183 0
M V30 43 H 3.080953 -1.479884 -1.985791 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 29
M V30 6 1 3 29
M V30 7 1 4 5
M V30 8 1 4 27
M V30 9 1 5 6
M V30 10 1 5 30
M V30 11 1 6 7
M V30 12 1 6 25
M V30 13 1 7 8
M V30 14 1 7 12
M V30 15 1 8 9
M V30 16 1 8 31
M V30 17 1 9 10
M V30 18 1 9 32
M V30 19 1 10 11
M V30 20 1 10 33
M V30 21 1 11 12
M V30 22 1 11 34
M V30 23 1 12 13
M V30 24 1 13 14
M V30 25 1 13 35
M V30 26 1 13 36
M V30 27 1 14 15
M V30 28 1 15 16
M V30 29 1 15 24
M V30 30 1 16 17
M V30 31 1 16 37
M V30 32 1 17 18
M V30 33 1 17 38
M V30 34 1 18 19
M V30 35 1 18 39
M V30 36 1 19 20
M V30 37 1 19 24
M V30 38 1 20 21
M V30 39 1 20 22
M V30 40 1 20 23
M V30 41 1 21 29
M V30 42 1 22 29
M V30 43 1 24 40
M V30 44 1 25 26
M V30 45 1 25 41
M V30 46 1 26 27
M V30 47 1 26 42
M V30 48 1 27 28
M V30 49 1 28 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,009.262805 | -82.934737 |
964df9bd125ed638da8500705b6bb5548c6ff17839fe30f5c08defd6010df2d2 | [H]C1C([H])C([H])C2C(C1[H])C1C([H])C([H])C3C(C(O)O[K](FC(F)(F)C4C([H])C([H])C([H])C(OC2([H])[H])C4[H])O3[H])C1[H] | [XYZ]
43
K1 H14 C21 O4 F3
O 0.874 -3.167 1.169
C 1.731 -3.162 2.114
O 1.546 -3.535 3.267
C 3.089 -2.559 1.743
C 4.058 -2.304 2.724
C 5.231 -1.625 2.416
C 6.223 -1.293 3.464
C 7.063 -2.299 3.939
C 8.103 -2.014 4.815
C 8.285 -0.710 5.254
C 7.386 0.285 4.869
C 6.356 -0.006 3.983
C 5.417 1.090 3.561
O 5.965 1.749 2.429
C 5.234 2.259 1.424
C 5.901 3.082 0.514
C 5.229 3.631 -0.566
C 3.879 3.355 -0.778
C 3.219 2.524 0.130
C 1.799 2.110 -0.103
F 1.725 1.002 -0.862
F 1.165 1.750 1.043
F 1.040 3.028 -0.685
C 3.882 1.991 1.232
C 5.484 -1.270 1.092
C 4.565 -1.545 0.091
C 3.350 -2.148 0.418
O 2.393 -2.288 -0.516
K 1.102 -0.714 1.046
H 3.877 -2.630 3.742
H 6.921 -3.318 3.582
H 8.769 -2.801 5.145
H 9.110 -0.457 5.907
H 7.504 1.308 5.263
H 5.293 1.843 4.352
H 4.430 0.666 3.346
H 6.958 3.269 0.665
H 5.760 4.285 -1.258
H 3.361 3.771 -1.633
H 3.309 1.378 1.929
H 6.420 -0.773 0.828
H 4.763 -1.301 -0.955
H 1.616 -2.776 0.026[\XYZ] | [V2000]
ChemNLP 3D
43 47 0 0 0 0 0 0 0 0999 V2000
0.8739 -3.1668 1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 -3.1619 2.1141 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5456 -3.5347 3.2667 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0891 -2.5590 1.7435 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0580 -2.3036 2.7242 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2308 -1.6252 2.4165 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2234 -1.2932 3.4642 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0628 -2.2994 3.9389 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1033 -2.0140 4.8150 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2851 -0.7105 5.2544 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3860 0.2854 4.8690 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3556 -0.0059 3.9834 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4172 1.0902 3.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9653 1.7486 2.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 2.2594 1.4244 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9015 3.0820 0.5136 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2287 3.6307 -0.5662 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8794 3.3553 -0.7783 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2191 2.5240 0.1298 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7989 2.1098 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 1.0020 -0.8617 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 1.7502 1.0425 F 0 0 0 0 0 2 0 0 0 0 0 0
1.0403 3.0282 -0.6854 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 1.9912 1.2321 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4843 -1.2698 1.0921 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5653 -1.5448 0.0914 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3504 -2.1484 0.4181 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3928 -2.2876 -0.5162 O 0 0 0 0 0 3 0 0 0 0 0 0
1.1018 -0.7141 1.0456 K 0 0 0 0 0 3 0 0 0 0 0 0
3.8774 -2.6303 3.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9210 -3.3178 3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7687 -2.8007 5.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1100 -0.4568 5.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5045 1.3077 5.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 1.8432 4.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 0.6657 3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9582 3.2689 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7598 4.2851 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 3.7714 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 1.3780 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4203 -0.7731 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 -1.3010 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 -2.7760 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 27 1 0
5 6 1 0
5 30 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 12 1 0
8 9 1 0
8 31 1 0
9 10 1 0
9 32 1 0
10 11 1 0
10 33 1 0
11 12 1 0
11 34 1 0
12 13 1 0
13 14 1 0
13 35 1 0
13 36 1 0
14 15 1 0
15 16 1 0
15 24 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 24 1 0
20 21 1 0
20 22 1 0
20 23 1 0
22 29 1 0
24 40 1 0
25 26 1 0
25 41 1 0
26 27 1 0
26 42 1 0
27 28 1 0
28 29 1 0
28 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 47 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.873944 -3.166812 1.168509 0
M V30 2 C 1.730553 -3.161869 2.114087 0 VAL=3
M V30 3 O 1.545608 -3.534747 3.266678 0 VAL=1
M V30 4 C 3.089128 -2.558950 1.743471 0 VAL=3
M V30 5 C 4.057976 -2.303626 2.724206 0 VAL=3
M V30 6 C 5.230792 -1.625157 2.416488 0 VAL=3
M V30 7 C 6.223377 -1.293185 3.464153 0 VAL=3
M V30 8 C 7.062780 -2.299397 3.938874 0 VAL=3
M V30 9 C 8.103314 -2.014024 4.815001 0 VAL=3
M V30 10 C 8.285109 -0.710473 5.254394 0 VAL=3
M V30 11 C 7.386045 0.285426 4.869010 0 VAL=3
M V30 12 C 6.355584 -0.005864 3.983442 0 VAL=3
M V30 13 C 5.417235 1.090248 3.561321 0
M V30 14 O 5.965261 1.748604 2.429496 0
M V30 15 C 5.233845 2.259412 1.424380 0 VAL=3
M V30 16 C 5.901452 3.081951 0.513618 0 VAL=3
M V30 17 C 5.228678 3.630681 -0.566178 0 VAL=3
M V30 18 C 3.879424 3.355305 -0.778299 0 VAL=3
M V30 19 C 3.219089 2.524044 0.129801 0 VAL=3
M V30 20 C 1.798932 2.109770 -0.102724 0
M V30 21 F 1.725428 1.001955 -0.861653 0
M V30 22 F 1.165443 1.750158 1.042523 0 VAL=2
M V30 23 F 1.040257 3.028229 -0.685383 0
M V30 24 C 3.882498 1.991193 1.232110 0 VAL=3
M V30 25 C 5.484277 -1.269811 1.092096 0 VAL=3
M V30 26 C 4.565301 -1.544771 0.091435 0 VAL=3
M V30 27 C 3.350410 -2.148423 0.418073 0 VAL=3
M V30 28 O 2.392787 -2.287574 -0.516170 0 VAL=3
M V30 29 K 1.101824 -0.714102 1.045556 0 VAL=3
M V30 30 H 3.877429 -2.630312 3.741803 0
M V30 31 H 6.921037 -3.317791 3.582362 0
M V30 32 H 8.768698 -2.800701 5.145397 0
M V30 33 H 9.109968 -0.456823 5.907159 0
M V30 34 H 7.504499 1.307670 5.263256 0
M V30 35 H 5.293234 1.843181 4.352489 0
M V30 36 H 4.430078 0.665684 3.346492 0
M V30 37 H 6.958194 3.268926 0.665253 0
M V30 38 H 5.759791 4.285099 -1.258385 0
M V30 39 H 3.360998 3.771450 -1.632940 0
M V30 40 H 3.308647 1.378017 1.929259 0
M V30 41 H 6.420296 -0.773058 0.828130 0
M V30 42 H 4.762650 -1.300968 -0.954742 0
M V30 43 H 1.615723 -2.775998 0.026388 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 4 5
M V30 6 1 4 27
M V30 7 1 5 6
M V30 8 1 5 30
M V30 9 1 6 7
M V30 10 1 6 25
M V30 11 1 7 8
M V30 12 1 7 12
M V30 13 1 8 9
M V30 14 1 8 31
M V30 15 1 9 10
M V30 16 1 9 32
M V30 17 1 10 11
M V30 18 1 10 33
M V30 19 1 11 12
M V30 20 1 11 34
M V30 21 1 12 13
M V30 22 1 13 14
M V30 23 1 13 35
M V30 24 1 13 36
M V30 25 1 14 15
M V30 26 1 15 16
M V30 27 1 15 24
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 18
M V30 31 1 17 38
M V30 32 1 18 19
M V30 33 1 18 39
M V30 34 1 19 20
M V30 35 1 19 24
M V30 36 1 20 21
M V30 37 1 20 22
M V30 38 1 20 23
M V30 39 1 22 29
M V30 40 1 24 40
M V30 41 1 25 26
M V30 42 1 25 41
M V30 43 1 26 27
M V30 44 1 26 42
M V30 45 1 27 28
M V30 46 1 28 29
M V30 47 1 28 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,009.27275 | -82.920763 |
89825c38416503d0c9bcbc3adcaabda0b3addeeba9e7fd5ac6f50e3c7fd969c3 | [H].[H]C1C([H])C([H])C(C([H])([H])OC2C([H])C([H])C([H])C(C(F)(F)F)C2[H])C(C2C([H])C([H])C3O[K]OC(O)C3C2[H])C1[H] | [XYZ]
43
K1 H14 C21 O4 F3
O 0.904 -2.131 1.428
C 1.809 -2.032 2.370
O 1.546 -1.955 3.561
C 3.217 -1.906 1.851
C 4.288 -1.628 2.706
C 5.549 -1.335 2.196
C 6.736 -1.093 3.067
C 7.354 -2.182 3.673
C 8.512 -2.011 4.419
C 9.043 -0.737 4.590
C 8.413 0.352 4.003
C 7.273 0.190 3.225
C 6.620 1.394 2.578
O 5.310 1.547 3.112
C 4.155 1.578 2.441
C 3.007 1.388 3.227
C 1.744 1.478 2.680
C 1.594 1.745 1.320
C 2.729 1.885 0.525
C 2.556 2.106 -0.957
F 3.046 1.055 -1.661
F 1.242 2.175 -1.309
F 3.152 3.197 -1.412
C 4.013 1.808 1.064
C 5.724 -1.284 0.806
C 4.696 -1.616 -0.055
C 3.440 -1.983 0.454
O 2.458 -2.351 -0.349
K 1.167 -0.433 -0.323
H 4.123 -1.602 3.773
H 6.940 -3.170 3.538
H 8.999 -2.866 4.861
H 9.947 -0.596 5.173
H 8.837 1.346 4.144
H 6.592 1.279 1.493
H 7.179 2.306 2.817
H 3.144 1.195 4.284
H 0.863 1.351 3.307
H 0.585 1.829 0.888
H 4.870 1.957 0.416
H 6.696 -1.005 0.390
H 4.843 -1.608 -1.140
H 1.577 -2.382 0.457[\XYZ] | [V2000]
ChemNLP 3D
43 45 0 0 0 0 0 0 0 0999 V2000
0.9038 -2.1310 1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 -2.0316 2.3698 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5464 -1.9552 3.5607 O 0 0 0 0 0 1 0 0 0 0 0 0
3.2170 -1.9057 1.8511 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2876 -1.6281 2.7058 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5493 -1.3347 2.1960 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7360 -1.0931 3.0669 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3544 -2.1819 3.6726 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5122 -2.0113 4.4188 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0428 -0.7372 4.5904 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4128 0.3524 4.0030 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2731 0.1897 3.2245 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6197 1.3938 2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 1.5469 3.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 1.5776 2.4411 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0066 1.3884 3.2273 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7439 1.4780 2.6799 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5945 1.7449 1.3204 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7293 1.8847 0.5249 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5558 2.1056 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 1.0553 -1.6606 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 2.1749 -1.3092 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 3.1965 -1.4121 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0128 1.8075 1.0644 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7240 -1.2843 0.8056 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6957 -1.6162 -0.0554 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4399 -1.9835 0.4539 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4576 -2.3515 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 -0.4331 -0.3234 K 0 0 0 0 0 2 0 0 0 0 0 0
4.1231 -1.6023 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9404 -3.1696 3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9987 -2.8658 4.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9471 -0.5961 5.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8366 1.3458 4.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5924 1.2788 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1794 2.3064 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 1.1949 4.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 1.3512 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 1.8292 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8700 1.9567 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 -1.0047 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -1.6077 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 -2.3816 0.4573 H 0 0 0 0 0 15 0 0 0 0 0 0
1 2 1 0
1 29 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 27 1 0
5 6 1 0
5 30 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 12 1 0
8 9 1 0
8 31 1 0
9 10 1 0
9 32 1 0
10 11 1 0
10 33 1 0
11 12 1 0
11 34 1 0
12 13 1 0
13 14 1 0
13 35 1 0
13 36 1 0
14 15 1 0
15 16 1 0
15 24 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 24 1 0
20 21 1 0
20 22 1 0
20 23 1 0
24 40 1 0
25 26 1 0
25 41 1 0
26 27 1 0
26 42 1 0
27 28 1 0
28 29 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 45 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.903849 -2.131003 1.428014 0
M V30 2 C 1.808919 -2.031565 2.369831 0 VAL=3
M V30 3 O 1.546361 -1.955230 3.560716 0 VAL=1
M V30 4 C 3.217003 -1.905687 1.851064 0 VAL=3
M V30 5 C 4.287571 -1.628054 2.705765 0 VAL=3
M V30 6 C 5.549262 -1.334678 2.195971 0 VAL=3
M V30 7 C 6.735963 -1.093055 3.066880 0 VAL=3
M V30 8 C 7.354423 -2.181868 3.672615 0 VAL=3
M V30 9 C 8.512213 -2.011343 4.418783 0 VAL=3
M V30 10 C 9.042793 -0.737157 4.590425 0 VAL=3
M V30 11 C 8.412842 0.352397 4.002975 0 VAL=3
M V30 12 C 7.273096 0.189670 3.224517 0 VAL=3
M V30 13 C 6.619704 1.393848 2.577507 0
M V30 14 O 5.310399 1.546947 3.112013 0
M V30 15 C 4.155314 1.577597 2.441112 0 VAL=3
M V30 16 C 3.006615 1.388417 3.227342 0 VAL=3
M V30 17 C 1.743926 1.478011 2.679851 0 VAL=3
M V30 18 C 1.594456 1.744884 1.320354 0 VAL=3
M V30 19 C 2.729347 1.884687 0.524912 0 VAL=3
M V30 20 C 2.555786 2.105640 -0.956840 0
M V30 21 F 3.045574 1.055331 -1.660649 0
M V30 22 F 1.242033 2.174894 -1.309171 0
M V30 23 F 3.152233 3.196523 -1.412080 0
M V30 24 C 4.012758 1.807549 1.064378 0 VAL=3
M V30 25 C 5.724001 -1.284305 0.805565 0 VAL=3
M V30 26 C 4.695713 -1.616195 -0.055393 0 VAL=3
M V30 27 C 3.439880 -1.983491 0.453873 0 VAL=3
M V30 28 O 2.457604 -2.351483 -0.348647 0
M V30 29 K 1.166711 -0.433090 -0.323369 0 VAL=2
M V30 30 H 4.123126 -1.602315 3.773441 0
M V30 31 H 6.940391 -3.169578 3.538255 0
M V30 32 H 8.998668 -2.865778 4.860508 0
M V30 33 H 9.947076 -0.596062 5.173099 0
M V30 34 H 8.836628 1.345813 4.144237 0
M V30 35 H 6.592419 1.278775 1.492673 0
M V30 36 H 7.179382 2.306351 2.816616 0
M V30 37 H 3.143774 1.194885 4.284304 0
M V30 38 H 0.863292 1.351242 3.307068 0
M V30 39 H 0.584877 1.829156 0.888401 0
M V30 40 H 4.870021 1.956742 0.416264 0
M V30 41 H 6.696305 -1.004676 0.389585 0
M V30 42 H 4.842992 -1.607712 -1.139538 0
M V30 43 H 1.577272 -2.381609 0.457298 0 VAL=-1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 4 5
M V30 6 1 4 27
M V30 7 1 5 6
M V30 8 1 5 30
M V30 9 1 6 7
M V30 10 1 6 25
M V30 11 1 7 8
M V30 12 1 7 12
M V30 13 1 8 9
M V30 14 1 8 31
M V30 15 1 9 10
M V30 16 1 9 32
M V30 17 1 10 11
M V30 18 1 10 33
M V30 19 1 11 12
M V30 20 1 11 34
M V30 21 1 12 13
M V30 22 1 13 14
M V30 23 1 13 35
M V30 24 1 13 36
M V30 25 1 14 15
M V30 26 1 15 16
M V30 27 1 15 24
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 18
M V30 31 1 17 38
M V30 32 1 18 19
M V30 33 1 18 39
M V30 34 1 19 20
M V30 35 1 19 24
M V30 36 1 20 21
M V30 37 1 20 22
M V30 38 1 20 23
M V30 39 1 24 40
M V30 40 1 25 26
M V30 41 1 25 41
M V30 42 1 26 27
M V30 43 1 26 42
M V30 44 1 27 28
M V30 45 1 28 29
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,009.266136 | -82.910777 |
365949d96766b9a4b1efd0747e372de85b04939c7d7f0f64b8792d44af5e8251 | [H]OC1C([H])C([H])C(C2C([H])C([H])C([H])C([H])C2C([H])([H])OC2C([H])C([H])C([H])C(C(F)(F)F)C2[H])C([H])C1C12O[K]1O2 | [XYZ]
43
K1 H14 C21 O4 F3
O 0.693 -1.087 0.538
C 1.608 -1.892 0.264
O 1.758 -2.490 -0.819
C 2.590 -2.220 1.411
C 3.854 -1.650 1.452
C 4.695 -1.839 2.548
C 6.026 -1.182 2.568
C 7.014 -1.646 1.700
C 8.272 -1.065 1.677
C 8.555 -0.007 2.530
C 7.574 0.473 3.385
C 6.304 -0.099 3.408
C 5.258 0.474 4.347
O 3.957 0.562 3.777
C 3.738 1.241 2.626
C 2.482 1.070 2.031
C 2.180 1.704 0.841
C 3.115 2.526 0.222
C 4.358 2.698 0.817
C 5.398 3.578 0.185
F 5.124 3.862 -1.095
F 5.514 4.753 0.829
F 6.614 3.009 0.210
C 4.679 2.069 2.017
C 4.269 -2.645 3.600
C 3.027 -3.263 3.553
C 2.190 -3.050 2.463
O 0.955 -3.659 2.383
K -0.506 -3.006 -0.238
H 4.180 -1.021 0.629
H 6.788 -2.479 1.042
H 9.029 -1.435 0.995
H 9.536 0.454 2.522
H 7.798 1.310 4.039
H 5.579 1.461 4.709
H 5.137 -0.182 5.218
H 1.759 0.414 2.503
H 1.213 1.541 0.377
H 2.884 3.021 -0.713
H 5.659 2.224 2.448
H 4.915 -2.808 4.455
H 2.708 -3.907 4.366
H 0.840 -4.290 3.112[\XYZ] | [V2000]
ChemNLP 3D
43 47 0 0 0 0 0 0 0 0999 V2000
0.6930 -1.0867 0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 -1.8922 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 -2.4899 -0.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -2.2202 1.4112 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8542 -1.6505 1.4515 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6954 -1.8391 2.5483 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0265 -1.1821 2.5675 C 0 0 0 0 0 3 0 0 0 0 0 0
7.0136 -1.6465 1.6995 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2719 -1.0648 1.6774 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5555 -0.0068 2.5297 C 0 0 0 0 0 3 0 0 0 0 0 0
7.5740 0.4733 3.3850 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3042 -0.0993 3.4084 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2583 0.4737 4.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 0.5621 3.7772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 1.2408 2.6256 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4823 1.0697 2.0313 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1804 1.7041 0.8410 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1154 2.5261 0.2217 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3582 2.6985 0.8166 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3977 3.5782 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1237 3.8621 -1.0945 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5138 4.7534 0.8288 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 3.0094 0.2097 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6785 2.0686 2.0171 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2694 -2.6453 3.5997 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0267 -3.2633 3.5533 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1897 -3.0498 2.4631 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9554 -3.6590 2.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -3.0061 -0.2377 K 0 0 0 0 0 3 0 0 0 0 0 0
4.1804 -1.0212 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 -2.4792 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0285 -1.4355 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5359 0.4543 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 1.3102 4.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5788 1.4614 4.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 -0.1820 5.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 0.4138 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2129 1.5408 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 3.0208 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6593 2.2237 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -2.8080 4.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 -3.9075 4.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 -4.2902 3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
2 3 1 0
2 4 1 0
2 29 1 0
3 29 1 0
4 5 1 0
4 27 1 0
5 6 1 0
5 30 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 12 1 0
8 9 1 0
8 31 1 0
9 10 1 0
9 32 1 0
10 11 1 0
10 33 1 0
11 12 1 0
11 34 1 0
12 13 1 0
13 14 1 0
13 35 1 0
13 36 1 0
14 15 1 0
15 16 1 0
15 24 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 24 1 0
20 21 1 0
20 22 1 0
20 23 1 0
24 40 1 0
25 26 1 0
25 41 1 0
26 27 1 0
26 42 1 0
27 28 1 0
28 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 47 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.692978 -1.086693 0.537558 0
M V30 2 C 1.607839 -1.892196 0.264225 0
M V30 3 O 1.757523 -2.489943 -0.819028 0
M V30 4 C 2.590461 -2.220200 1.411241 0 VAL=3
M V30 5 C 3.854210 -1.650498 1.451547 0 VAL=3
M V30 6 C 4.695385 -1.839134 2.548270 0 VAL=3
M V30 7 C 6.026472 -1.182120 2.567529 0 VAL=3
M V30 8 C 7.013569 -1.646474 1.699515 0 VAL=3
M V30 9 C 8.271920 -1.064778 1.677436 0 VAL=3
M V30 10 C 8.555462 -0.006848 2.529681 0 VAL=3
M V30 11 C 7.574025 0.473257 3.385004 0 VAL=3
M V30 12 C 6.304163 -0.099269 3.408446 0 VAL=3
M V30 13 C 5.258314 0.473739 4.346610 0
M V30 14 O 3.956756 0.562074 3.777162 0
M V30 15 C 3.738096 1.240751 2.625607 0 VAL=3
M V30 16 C 2.482291 1.069659 2.031324 0 VAL=3
M V30 17 C 2.180359 1.704066 0.841046 0 VAL=3
M V30 18 C 3.115408 2.526149 0.221708 0 VAL=3
M V30 19 C 4.358151 2.698497 0.816562 0 VAL=3
M V30 20 C 5.397728 3.578183 0.184602 0
M V30 21 F 5.123716 3.862096 -1.094529 0
M V30 22 F 5.513846 4.753441 0.828822 0
M V30 23 F 6.613682 3.009361 0.209741 0
M V30 24 C 4.678515 2.068559 2.017092 0 VAL=3
M V30 25 C 4.269425 -2.645275 3.599663 0 VAL=3
M V30 26 C 3.026650 -3.263326 3.553276 0 VAL=3
M V30 27 C 2.189707 -3.049787 2.463126 0 VAL=3
M V30 28 O 0.955397 -3.658963 2.382749 0
M V30 29 K -0.505698 -3.006140 -0.237670 0 VAL=3
M V30 30 H 4.180392 -1.021183 0.628843 0
M V30 31 H 6.787822 -2.479181 1.042351 0
M V30 32 H 9.028511 -1.435491 0.994512 0
M V30 33 H 9.535914 0.454251 2.521882 0
M V30 34 H 7.798289 1.310207 4.039020 0
M V30 35 H 5.578793 1.461391 4.708712 0
M V30 36 H 5.137496 -0.181956 5.218335 0
M V30 37 H 1.759255 0.413827 2.503150 0
M V30 38 H 1.212926 1.540831 0.377304 0
M V30 39 H 2.883792 3.020791 -0.713060 0
M V30 40 H 5.659331 2.223736 2.448010 0
M V30 41 H 4.915340 -2.807988 4.455473 0
M V30 42 H 2.707796 -3.907455 4.365683 0
M V30 43 H 0.839751 -4.290223 3.111789 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 29
M V30 6 1 3 29
M V30 7 1 4 5
M V30 8 1 4 27
M V30 9 1 5 6
M V30 10 1 5 30
M V30 11 1 6 7
M V30 12 1 6 25
M V30 13 1 7 8
M V30 14 1 7 12
M V30 15 1 8 9
M V30 16 1 8 31
M V30 17 1 9 10
M V30 18 1 9 32
M V30 19 1 10 11
M V30 20 1 10 33
M V30 21 1 11 12
M V30 22 1 11 34
M V30 23 1 12 13
M V30 24 1 13 14
M V30 25 1 13 35
M V30 26 1 13 36
M V30 27 1 14 15
M V30 28 1 15 16
M V30 29 1 15 24
M V30 30 1 16 17
M V30 31 1 16 37
M V30 32 1 17 18
M V30 33 1 17 38
M V30 34 1 18 19
M V30 35 1 18 39
M V30 36 1 19 20
M V30 37 1 19 24
M V30 38 1 20 21
M V30 39 1 20 22
M V30 40 1 20 23
M V30 41 1 24 40
M V30 42 1 25 26
M V30 43 1 25 41
M V30 44 1 26 27
M V30 45 1 26 42
M V30 46 1 27 28
M V30 47 1 28 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,009.27118 | -82.905242 |
fdb5cedc7cef92ff344ef76024e93d2f759fe264af2e01d359b793b43611a2ff | [H]OC1C([H])C([H])C(C2C([H])C([H])C([H])C([H])C2C([H])([H])OC2C([H])C([H])C([H])C(C(F)(F)F)C2[H])C([H])C1C1(O)O[K]1 | [XYZ]
43
K1 H14 C21 O4 F3
O 1.450 -0.314 -1.769
C 1.486 -1.108 -0.812
O 1.797 -2.311 -0.843
C 1.411 -0.466 0.622
C 2.039 -1.173 1.644
C 2.462 -0.565 2.828
C 3.256 -1.297 3.838
C 2.889 -1.193 5.184
C 3.611 -1.830 6.178
C 4.734 -2.578 5.852
C 5.116 -2.685 4.524
C 4.388 -2.060 3.511
C 4.908 -2.249 2.095
O 6.308 -1.963 2.040
C 6.776 -0.714 1.843
C 8.030 -0.404 2.390
C 8.594 0.845 2.193
C 7.930 1.820 1.454
C 6.691 1.512 0.908
C 5.869 2.499 0.130
F 6.440 3.685 -0.033
F 5.567 2.021 -1.106
F 4.671 2.695 0.718
C 6.115 0.254 1.089
C 2.155 0.786 3.022
C 1.436 1.490 2.068
C 1.085 0.881 0.860
O 0.431 1.578 -0.101
K 3.650 0.063 -1.100
H 2.199 -2.243 1.497
H 2.009 -0.615 5.445
H 3.301 -1.742 7.215
H 5.305 -3.079 6.622
H 5.998 -3.258 4.258
H 4.352 -1.638 1.364
H 4.816 -3.302 1.803
H 8.535 -1.164 2.976
H 9.558 1.070 2.631
H 8.369 2.796 1.308
H 5.142 0.058 0.638
H 2.491 1.296 3.918
H 1.181 2.534 2.231
H 0.151 2.462 0.175[\XYZ] | [V2000]
ChemNLP 3D
43 46 0 0 0 0 0 0 0 0999 V2000
1.4504 -0.3145 -1.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 -1.1084 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 -2.3105 -0.8431 O 0 0 0 0 0 1 0 0 0 0 0 0
1.4106 -0.4658 0.6223 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0394 -1.1734 1.6442 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4623 -0.5647 2.8279 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2565 -1.2968 3.8383 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8891 -1.1932 5.1843 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6108 -1.8303 6.1779 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7342 -2.5775 5.8520 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1159 -2.6853 4.5241 C 0 0 0 0 0 3 0 0 0 0 0 0
4.3880 -2.0600 3.5112 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9081 -2.2493 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 -1.9628 2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7760 -0.7136 1.8430 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0303 -0.4038 2.3895 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5943 0.8447 2.1929 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9299 1.8202 1.4538 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6910 1.5123 0.9076 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8689 2.4986 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4396 3.6848 -0.0331 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 2.0206 -1.1059 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 2.6949 0.7179 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1147 0.2541 1.0889 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1550 0.7855 3.0223 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4359 1.4903 2.0683 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0855 0.8812 0.8604 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4314 1.5780 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 0.0630 -1.0996 K 0 0 0 0 0 2 0 0 0 0 0 0
2.1994 -2.2432 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -0.6153 5.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 -1.7421 7.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3054 -3.0786 6.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9976 -3.2580 4.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3523 -1.6382 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 -3.3021 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5347 -1.1639 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5581 1.0696 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3690 2.7959 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 0.0584 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 1.2957 3.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 2.5338 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 2.4622 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
2 3 1 0
2 4 1 0
2 29 1 0
4 5 1 0
4 27 1 0
5 6 1 0
5 30 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 12 1 0
8 9 1 0
8 31 1 0
9 10 1 0
9 32 1 0
10 11 1 0
10 33 1 0
11 12 1 0
11 34 1 0
12 13 1 0
13 14 1 0
13 35 1 0
13 36 1 0
14 15 1 0
15 16 1 0
15 24 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 38 1 0
18 19 1 0
18 39 1 0
19 20 1 0
19 24 1 0
20 21 1 0
20 22 1 0
20 23 1 0
24 40 1 0
25 26 1 0
25 41 1 0
26 27 1 0
26 42 1 0
27 28 1 0
28 43 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 46 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.450404 -0.314453 -1.769480 0
M V30 2 C 1.485580 -1.108446 -0.811564 0
M V30 3 O 1.797477 -2.310505 -0.843150 0 VAL=1
M V30 4 C 1.410637 -0.465803 0.622257 0 VAL=3
M V30 5 C 2.039353 -1.173363 1.644193 0 VAL=3
M V30 6 C 2.462312 -0.564691 2.827889 0 VAL=3
M V30 7 C 3.256490 -1.296786 3.838300 0 VAL=3
M V30 8 C 2.889052 -1.193168 5.184255 0 VAL=3
M V30 9 C 3.610780 -1.830297 6.177950 0 VAL=3
M V30 10 C 4.734235 -2.577521 5.851971 0 VAL=3
M V30 11 C 5.115884 -2.685327 4.524137 0 VAL=3
M V30 12 C 4.388030 -2.059997 3.511159 0 VAL=3
M V30 13 C 4.908121 -2.249292 2.094808 0
M V30 14 O 6.307538 -1.962783 2.040347 0
M V30 15 C 6.776049 -0.713635 1.842996 0 VAL=3
M V30 16 C 8.030345 -0.403823 2.389547 0 VAL=3
M V30 17 C 8.594263 0.844665 2.192864 0 VAL=3
M V30 18 C 7.929866 1.820245 1.453762 0 VAL=3
M V30 19 C 6.691047 1.512272 0.907567 0 VAL=3
M V30 20 C 5.868863 2.498575 0.130237 0
M V30 21 F 6.439616 3.684761 -0.033125 0
M V30 22 F 5.566795 2.020598 -1.105857 0
M V30 23 F 4.670612 2.694945 0.717874 0
M V30 24 C 6.114671 0.254066 1.088945 0 VAL=3
M V30 25 C 2.155032 0.785512 3.022311 0 VAL=3
M V30 26 C 1.435946 1.490260 2.068279 0 VAL=3
M V30 27 C 1.085493 0.881193 0.860390 0 VAL=3
M V30 28 O 0.431446 1.577953 -0.100924 0
M V30 29 K 3.650411 0.063036 -1.099621 0 VAL=2
M V30 30 H 2.199380 -2.243181 1.497358 0
M V30 31 H 2.008536 -0.615327 5.445426 0
M V30 32 H 3.300913 -1.742117 7.214619 0
M V30 33 H 5.305412 -3.078643 6.622265 0
M V30 34 H 5.997608 -3.258005 4.257623 0
M V30 35 H 4.352280 -1.638212 1.363704 0
M V30 36 H 4.815565 -3.302054 1.802805 0
M V30 37 H 8.534663 -1.163903 2.976470 0
M V30 38 H 9.558130 1.069636 2.631383 0
M V30 39 H 8.369010 2.795918 1.308223 0
M V30 40 H 5.142298 0.058417 0.638133 0
M V30 41 H 2.490819 1.295706 3.918460 0
M V30 42 H 1.181437 2.533761 2.231337 0
M V30 43 H 0.150758 2.462177 0.175047 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 29
M V30 6 1 4 5
M V30 7 1 4 27
M V30 8 1 5 6
M V30 9 1 5 30
M V30 10 1 6 7
M V30 11 1 6 25
M V30 12 1 7 8
M V30 13 1 7 12
M V30 14 1 8 9
M V30 15 1 8 31
M V30 16 1 9 10
M V30 17 1 9 32
M V30 18 1 10 11
M V30 19 1 10 33
M V30 20 1 11 12
M V30 21 1 11 34
M V30 22 1 12 13
M V30 23 1 13 14
M V30 24 1 13 35
M V30 25 1 13 36
M V30 26 1 14 15
M V30 27 1 15 16
M V30 28 1 15 24
M V30 29 1 16 17
M V30 30 1 16 37
M V30 31 1 17 18
M V30 32 1 17 38
M V30 33 1 18 19
M V30 34 1 18 39
M V30 35 1 19 20
M V30 36 1 19 24
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 20 23
M V30 40 1 24 40
M V30 41 1 25 26
M V30 42 1 25 41
M V30 43 1 26 27
M V30 44 1 26 42
M V30 45 1 27 28
M V30 46 1 28 43
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,009.240819 | -82.914872 |
b49e47f65803bd2131356682e7adddc1fe8da54323aef6ed4f480bff043ae0a6 | [H]OC1C(O)C2NC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C(O)O)C21.[Li] | [XYZ]
25
Li1 H9 C9 N2 O4
O 2.086 0.878 -0.099
C 2.084 0.404 -1.257
O 1.040 0.249 -1.932
C 3.413 -0.019 -1.917
N 4.514 0.035 -0.971
C 4.513 -0.965 0.100
C 5.902 -1.112 0.723
C 6.228 -0.088 1.818
N 6.586 1.240 1.344
C 6.083 1.677 0.270
C 6.172 2.974 -0.500
O 6.748 4.033 -0.374
C 5.245 2.399 -1.462
O 4.671 2.812 -2.619
C 5.142 1.201 -0.769
Li 0.375 1.170 -0.542
H 3.618 0.657 -2.751
H 3.308 -1.032 -2.312
H 4.209 -1.918 -0.345
H 3.769 -0.686 0.859
H 6.663 -1.068 -0.063
H 5.957 -2.106 1.177
H 7.076 -0.455 2.404
H 5.378 0.029 2.503
H 4.983 3.694 -2.876[\XYZ] | [V2000]
ChemNLP 3D
25 25 0 0 0 0 0 0 0 0999 V2000
2.0862 0.8776 -0.0992 O 0 0 0 0 0 1 0 0 0 0 0 0
2.0844 0.4037 -1.2574 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0402 0.2493 -1.9318 O 0 0 0 0 0 1 0 0 0 0 0 0
3.4134 -0.0186 -1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 0.0353 -0.9710 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 -0.9647 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9023 -1.1125 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 -0.0881 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5860 1.2397 1.3437 N 0 0 0 0 0 2 0 0 0 0 0 0
6.0827 1.6772 0.2695 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1715 2.9736 -0.5003 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7484 4.0329 -0.3745 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2449 2.3992 -1.4618 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6712 2.8122 -2.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 1.2013 -0.7693 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3748 1.1702 -0.5420 Li 0 0 0 0 0 15 0 0 0 0 0 0
3.6180 0.6572 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 -1.0321 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 -1.9175 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -0.6863 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 -1.0679 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9571 -2.1059 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0758 -0.4553 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 0.0286 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 3.6943 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 25 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.086164 0.877580 -0.099224 0 VAL=1
M V30 2 C 2.084407 0.403662 -1.257398 0 VAL=3
M V30 3 O 1.040243 0.249309 -1.931837 0 VAL=1
M V30 4 C 3.413387 -0.018648 -1.916940 0
M V30 5 N 4.514201 0.035297 -0.970989 0
M V30 6 C 4.513369 -0.964683 0.100367 0
M V30 7 C 5.902267 -1.112465 0.722993 0
M V30 8 C 6.227912 -0.088087 1.818340 0
M V30 9 N 6.586047 1.239708 1.343685 0 VAL=2
M V30 10 C 6.082652 1.677203 0.269548 0 VAL=3
M V30 11 C 6.171530 2.973584 -0.500339 0 VAL=3
M V30 12 O 6.748421 4.032895 -0.374491 0 VAL=1
M V30 13 C 5.244909 2.399204 -1.461827 0 VAL=3
M V30 14 O 4.671214 2.812245 -2.618613 0
M V30 15 C 5.141682 1.201268 -0.769298 0 VAL=3
M V30 16 Li 0.374786 1.170247 -0.541966 0 VAL=-1
M V30 17 H 3.618034 0.657169 -2.750920 0
M V30 18 H 3.307615 -1.032060 -2.311737 0
M V30 19 H 4.208500 -1.917544 -0.344509 0
M V30 20 H 3.768651 -0.686251 0.859210 0
M V30 21 H 6.662874 -1.067882 -0.062532 0
M V30 22 H 5.957086 -2.105948 1.177372 0
M V30 23 H 7.075752 -0.455338 2.404363 0
M V30 24 H 5.378401 0.028567 2.502715 0
M V30 25 H 4.982694 3.694268 -2.876173 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 17
M V30 6 1 4 18
M V30 7 1 5 6
M V30 8 1 5 15
M V30 9 1 6 7
M V30 10 1 6 19
M V30 11 1 6 20
M V30 12 1 7 8
M V30 13 1 7 21
M V30 14 1 7 22
M V30 15 1 8 9
M V30 16 1 8 23
M V30 17 1 8 24
M V30 18 1 9 10
M V30 19 1 10 11
M V30 20 1 10 15
M V30 21 1 11 12
M V30 22 1 11 13
M V30 23 1 13 14
M V30 24 1 13 15
M V30 25 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -766.416622 | -47.075377 |
35393bdcd9c5000bb214197f98ca52f0627f3b27d04f2d271998ada44c44a105 | [H]OC1C(O)C2NC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C(O)O)C21.[Li] | [XYZ]
25
Li1 H9 C9 N2 O4
O 1.611 -0.370 -0.332
C 2.001 0.298 -1.319
O 1.298 1.171 -1.870
C 3.409 0.022 -1.888
N 4.414 0.169 -0.845
C 4.375 -0.763 0.284
C 5.782 -1.037 0.822
C 6.290 -0.006 1.840
N 6.688 1.283 1.297
C 6.148 1.729 0.245
C 6.313 2.979 -0.586
O 6.990 3.985 -0.529
C 5.316 2.441 -1.493
O 4.742 2.847 -2.650
C 5.135 1.288 -0.740
Li 0.291 0.852 -0.424
H 3.627 0.714 -2.704
H 3.434 -1.005 -2.269
H 3.922 -1.690 -0.077
H 3.730 -0.356 1.075
H 6.482 -1.113 -0.015
H 5.762 -2.007 1.326
H 7.169 -0.419 2.346
H 5.528 0.183 2.607
H 5.116 3.689 -2.952[\XYZ] | [V2000]
ChemNLP 3D
25 25 0 0 0 0 0 0 0 0999 V2000
1.6108 -0.3695 -0.3322 O 0 0 0 0 0 1 0 0 0 0 0 0
2.0011 0.2977 -1.3190 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2979 1.1711 -1.8704 O 0 0 0 0 0 1 0 0 0 0 0 0
3.4090 0.0217 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 0.1687 -0.8447 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 -0.7629 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7816 -1.0367 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 -0.0063 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 1.2832 1.2974 N 0 0 0 0 0 2 0 0 0 0 0 0
6.1482 1.7293 0.2453 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3135 2.9795 -0.5857 C 0 0 0 0 0 3 0 0 0 0 0 0
6.9900 3.9851 -0.5294 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3158 2.4410 -1.4929 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7421 2.8472 -2.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 1.2877 -0.7401 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2910 0.8515 -0.4244 Li 0 0 0 0 0 15 0 0 0 0 0 0
3.6269 0.7140 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -1.0051 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 -1.6901 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 -0.3562 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4821 -1.1125 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7619 -2.0073 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1686 -0.4187 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 0.1834 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1157 3.6888 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 25 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.610811 -0.369519 -0.332211 0 VAL=1
M V30 2 C 2.001127 0.297748 -1.318961 0 VAL=3
M V30 3 O 1.297900 1.171066 -1.870397 0 VAL=1
M V30 4 C 3.408979 0.021732 -1.887997 0
M V30 5 N 4.413937 0.168726 -0.844684 0
M V30 6 C 4.375315 -0.762927 0.284256 0
M V30 7 C 5.781555 -1.036692 0.821925 0
M V30 8 C 6.289788 -0.006305 1.839836 0
M V30 9 N 6.688348 1.283164 1.297368 0 VAL=2
M V30 10 C 6.148182 1.729292 0.245263 0 VAL=3
M V30 11 C 6.313454 2.979466 -0.585653 0 VAL=3
M V30 12 O 6.990019 3.985097 -0.529387 0 VAL=1
M V30 13 C 5.315776 2.441050 -1.492853 0 VAL=3
M V30 14 O 4.742060 2.847171 -2.650011 0
M V30 15 C 5.134975 1.287721 -0.740109 0 VAL=3
M V30 16 Li 0.290967 0.851529 -0.424374 0 VAL=-1
M V30 17 H 3.626908 0.714014 -2.704157 0
M V30 18 H 3.434266 -1.005104 -2.268664 0
M V30 19 H 3.922180 -1.690114 -0.076936 0
M V30 20 H 3.730257 -0.356169 1.075034 0
M V30 21 H 6.482089 -1.112544 -0.014650 0
M V30 22 H 5.761909 -2.007328 1.326098 0
M V30 23 H 7.168618 -0.418700 2.346149 0
M V30 24 H 5.527945 0.183384 2.606682 0
M V30 25 H 5.115685 3.688793 -2.952026 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 17
M V30 6 1 4 18
M V30 7 1 5 6
M V30 8 1 5 15
M V30 9 1 6 7
M V30 10 1 6 19
M V30 11 1 6 20
M V30 12 1 7 8
M V30 13 1 7 21
M V30 14 1 7 22
M V30 15 1 8 9
M V30 16 1 8 23
M V30 17 1 8 24
M V30 18 1 9 10
M V30 19 1 10 11
M V30 20 1 10 15
M V30 21 1 11 12
M V30 22 1 11 13
M V30 23 1 13 14
M V30 24 1 13 15
M V30 25 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -766.411308 | -47.074578 |
5163371fa893e90ed228eece8d10c62c6015dfdcd21b8a6fcdeb0f1566f29402 | [H]OC1C(O)C2NC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C(O)O[Li])C21 | [XYZ]
25
Li1 H9 C9 N2 O4
O 1.013 0.241 -2.145
C 2.033 0.470 -1.527
O 2.152 0.979 -0.364
C 3.395 0.066 -2.201
N 4.466 0.027 -1.209
C 4.354 -1.032 -0.206
C 5.489 -1.024 0.810
C 5.347 0.075 1.869
N 5.951 1.338 1.486
C 5.790 1.707 0.283
C 6.094 2.949 -0.514
O 6.710 3.975 -0.335
C 5.320 2.365 -1.599
O 4.919 2.776 -2.816
C 5.058 1.193 -0.895
Li 2.710 0.785 1.175
H 3.645 0.806 -2.965
H 3.288 -0.910 -2.678
H 4.327 -1.989 -0.736
H 3.394 -0.918 0.349
H 6.451 -0.916 0.300
H 5.483 -1.996 1.314
H 5.792 -0.245 2.813
H 4.258 0.270 2.060
H 5.195 3.688 -3.002[\XYZ] | [V2000]
ChemNLP 3D
25 26 0 0 0 0 0 0 0 0999 V2000
1.0132 0.2414 -2.1455 O 0 0 0 0 0 1 0 0 0 0 0 0
2.0334 0.4697 -1.5273 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1520 0.9790 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 0.0660 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 0.0271 -1.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 -1.0318 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -1.0243 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3470 0.0748 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9514 1.3376 1.4863 N 0 0 0 0 0 2 0 0 0 0 0 0
5.7896 1.7071 0.2832 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0943 2.9486 -0.5140 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7105 3.9753 -0.3348 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3200 2.3647 -1.5989 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9192 2.7757 -2.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 1.1927 -0.8950 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7101 0.7848 1.1745 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.6454 0.8056 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -0.9103 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 -1.9890 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 -0.9176 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4513 -0.9156 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 -1.9958 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 -0.2453 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 0.2695 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1951 3.6877 -3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
3 16 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 26 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.013198 0.241385 -2.145481 0 VAL=1
M V30 2 C 2.033404 0.469664 -1.527309 0 VAL=3
M V30 3 O 2.152048 0.978987 -0.363593 0
M V30 4 C 3.394841 0.066021 -2.201124 0
M V30 5 N 4.466189 0.027051 -1.209294 0
M V30 6 C 4.354072 -1.031767 -0.205606 0
M V30 7 C 5.489354 -1.024270 0.809720 0
M V30 8 C 5.346967 0.074801 1.869095 0
M V30 9 N 5.951427 1.337601 1.486295 0 VAL=2
M V30 10 C 5.789569 1.707095 0.283228 0 VAL=3
M V30 11 C 6.094339 2.948591 -0.513970 0 VAL=3
M V30 12 O 6.710469 3.975259 -0.334765 0 VAL=1
M V30 13 C 5.319954 2.364677 -1.598889 0 VAL=3
M V30 14 O 4.919210 2.775715 -2.815804 0
M V30 15 C 5.058068 1.192702 -0.895017 0 VAL=3
M V30 16 Li 2.710082 0.784809 1.174524 0 VAL=1
M V30 17 H 3.645375 0.805623 -2.965162 0
M V30 18 H 3.288232 -0.910349 -2.678421 0
M V30 19 H 4.326783 -1.989036 -0.736071 0
M V30 20 H 3.393636 -0.917592 0.349030 0
M V30 21 H 6.451327 -0.915575 0.299759 0
M V30 22 H 5.482719 -1.995756 1.313841 0
M V30 23 H 5.791780 -0.245291 2.813074 0
M V30 24 H 4.257545 0.269518 2.059818 0
M V30 25 H 5.195051 3.687710 -3.002273 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 3 16
M V30 5 1 4 5
M V30 6 1 4 17
M V30 7 1 4 18
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 19
M V30 12 1 6 20
M V30 13 1 7 8
M V30 14 1 7 21
M V30 15 1 7 22
M V30 16 1 8 9
M V30 17 1 8 23
M V30 18 1 8 24
M V30 19 1 9 10
M V30 20 1 10 11
M V30 21 1 10 15
M V30 22 1 11 12
M V30 23 1 11 13
M V30 24 1 13 14
M V30 25 1 13 15
M V30 26 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -766.381883 | -47.095503 |
f55de690081d4f100e659c78a2eccef7eca8b575f31fa2302edb4a6f5456e69a | [H]OC1C(O)C2NC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C(O)O[Li])C21 | [XYZ]
25
Li1 H9 C9 N2 O4
O 2.098 0.963 -0.387
C 2.006 0.418 -1.536
O 1.000 0.128 -2.149
C 3.386 0.066 -2.203
N 4.447 0.060 -1.201
C 4.350 -1.011 -0.209
C 5.482 -1.015 0.809
C 5.338 0.080 1.870
N 5.955 1.335 1.487
C 5.792 1.709 0.285
C 6.133 2.943 -0.503
O 6.825 3.916 -0.309
C 5.308 2.407 -1.581
O 4.872 2.813 -2.789
C 5.037 1.226 -0.888
Li 2.774 0.849 1.114
H 3.610 0.815 -2.966
H 3.322 -0.913 -2.682
H 4.326 -1.959 -0.756
H 3.391 -0.908 0.350
H 6.450 -0.913 0.307
H 5.469 -1.990 1.308
H 5.782 -0.235 2.816
H 4.250 0.284 2.057
H 5.122 3.719 -3.037[\XYZ] | [V2000]
ChemNLP 3D
25 26 0 0 0 0 0 0 0 0999 V2000
2.0981 0.9632 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 0.4177 -1.5356 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9999 0.1276 -2.1494 O 0 0 0 0 0 1 0 0 0 0 0 0
3.3862 0.0662 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 0.0603 -1.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3496 -1.0111 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 -1.0151 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 0.0802 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 1.3351 1.4867 N 0 0 0 0 0 2 0 0 0 0 0 0
5.7923 1.7093 0.2853 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1327 2.9429 -0.5030 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8252 3.9160 -0.3090 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3080 2.4070 -1.5813 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8717 2.8134 -2.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 1.2261 -0.8878 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7737 0.8494 1.1144 Li 0 0 0 0 0 1 0 0 0 0 0 0
3.6101 0.8153 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 -0.9135 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 -1.9592 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -0.9076 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 -0.9129 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 -1.9897 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 -0.2354 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 0.2840 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 3.7186 -3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 16 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 26 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.098063 0.963175 -0.386937 0
M V30 2 C 2.006091 0.417694 -1.535556 0 VAL=3
M V30 3 O 0.999879 0.127598 -2.149421 0 VAL=1
M V30 4 C 3.386164 0.066243 -2.202565 0
M V30 5 N 4.447162 0.060264 -1.201045 0
M V30 6 C 4.349577 -1.011091 -0.208853 0
M V30 7 C 5.482486 -1.015111 0.809317 0
M V30 8 C 5.338261 0.080241 1.870356 0
M V30 9 N 5.955418 1.335066 1.486690 0 VAL=2
M V30 10 C 5.792290 1.709350 0.285288 0 VAL=3
M V30 11 C 6.132664 2.942943 -0.502996 0 VAL=3
M V30 12 O 6.825171 3.916037 -0.308959 0 VAL=1
M V30 13 C 5.307957 2.406969 -1.581322 0 VAL=3
M V30 14 O 4.871714 2.813430 -2.788627 0
M V30 15 C 5.036601 1.226081 -0.887763 0 VAL=3
M V30 16 Li 2.773694 0.849431 1.114402 0 VAL=1
M V30 17 H 3.610137 0.815281 -2.965621 0
M V30 18 H 3.321533 -0.913478 -2.681539 0
M V30 19 H 4.325551 -1.959203 -0.756412 0
M V30 20 H 3.391484 -0.907612 0.350011 0
M V30 21 H 6.449934 -0.912886 0.306939 0
M V30 22 H 5.469241 -1.989668 1.307876 0
M V30 23 H 5.782093 -0.235446 2.816107 0
M V30 24 H 4.249942 0.284009 2.056556 0
M V30 25 H 5.122426 3.718559 -3.036918 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 16
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 4 5
M V30 6 1 4 17
M V30 7 1 4 18
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 19
M V30 12 1 6 20
M V30 13 1 7 8
M V30 14 1 7 21
M V30 15 1 7 22
M V30 16 1 8 9
M V30 17 1 8 23
M V30 18 1 8 24
M V30 19 1 9 10
M V30 20 1 10 11
M V30 21 1 10 15
M V30 22 1 11 12
M V30 23 1 11 13
M V30 24 1 13 14
M V30 25 1 13 15
M V30 26 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -766.380069 | -47.098233 |
a674f67ffd02a242437a93bebee39316e0c2d20621bc60d83c4d438dd286ac80 | [H]OC1C(O)C2NC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C(O)O)C21.[Li] | [XYZ]
25
Li1 H9 C9 N2 O4
O 2.739 -1.218 -2.133
C 2.370 -0.061 -2.287
O 1.900 0.565 -3.218
C 2.460 0.869 -0.912
N 3.681 0.748 -0.097
C 3.902 -0.604 0.458
C 5.312 -0.884 0.953
C 5.886 0.147 1.931
N 6.641 1.182 1.231
C 6.084 1.663 0.199
C 6.353 2.782 -0.777
O 7.289 3.494 -1.052
C 4.984 2.598 -1.262
O 4.160 3.261 -2.091
C 4.752 1.524 -0.416
Li 2.290 0.822 1.287
H 1.592 0.536 -0.271
H 2.327 1.920 -1.195
H 3.638 -1.341 -0.311
H 3.172 -0.724 1.311
H 5.982 -0.971 0.090
H 5.283 -1.864 1.440
H 6.569 -0.339 2.631
H 5.079 0.630 2.515
H 4.617 3.869 -2.695[\XYZ] | [V2000]
ChemNLP 3D
25 25 0 0 0 0 0 0 0 0999 V2000
2.7389 -1.2181 -2.1334 O 0 0 0 0 0 1 0 0 0 0 0 0
2.3704 -0.0606 -2.2870 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8999 0.5651 -3.2178 O 0 0 0 0 0 1 0 0 0 0 0 0
2.4600 0.8693 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 0.7478 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.6041 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 -0.8844 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8862 0.1474 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 1.1823 1.2306 N 0 0 0 0 0 2 0 0 0 0 0 0
6.0842 1.6632 0.1995 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3526 2.7823 -0.7773 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2889 3.4936 -1.0523 O 0 0 0 0 0 1 0 0 0 0 0 0
4.9838 2.5982 -1.2625 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1596 3.2605 -2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7518 1.5238 -0.4160 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2901 0.8222 1.2870 Li 0 0 0 0 0 15 0 0 0 0 0 0
1.5915 0.5363 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 1.9195 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -1.3410 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -0.7239 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9818 -0.9706 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 -1.8641 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 -0.3393 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 0.6303 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 3.8689 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 25 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.738870 -1.218066 -2.133380 0 VAL=1
M V30 2 C 2.370447 -0.060644 -2.287004 0 VAL=3
M V30 3 O 1.899852 0.565054 -3.217845 0 VAL=1
M V30 4 C 2.460041 0.869260 -0.912203 0
M V30 5 N 3.681059 0.747787 -0.097039 0
M V30 6 C 3.902432 -0.604081 0.457718 0
M V30 7 C 5.312191 -0.884449 0.952769 0
M V30 8 C 5.886190 0.147352 1.930636 0
M V30 9 N 6.641044 1.182309 1.230569 0 VAL=2
M V30 10 C 6.084184 1.663180 0.199495 0 VAL=3
M V30 11 C 6.352596 2.782280 -0.777349 0 VAL=3
M V30 12 O 7.288933 3.493615 -1.052265 0 VAL=1
M V30 13 C 4.983845 2.598180 -1.262493 0 VAL=3
M V30 14 O 4.159638 3.260545 -2.090665 0
M V30 15 C 4.751763 1.523815 -0.415961 0 VAL=3
M V30 16 Li 2.290106 0.822182 1.287026 0 VAL=-1
M V30 17 H 1.591520 0.536348 -0.271026 0
M V30 18 H 2.327246 1.919535 -1.194528 0
M V30 19 H 3.637958 -1.341045 -0.311169 0
M V30 20 H 3.172053 -0.723872 1.311121 0
M V30 21 H 5.981850 -0.970647 0.089935 0
M V30 22 H 5.282514 -1.864122 1.439963 0
M V30 23 H 6.568544 -0.339349 2.631095 0
M V30 24 H 5.078863 0.630290 2.514781 0
M V30 25 H 4.616717 3.868892 -2.694709 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 4 5
M V30 5 1 4 17
M V30 6 1 4 18
M V30 7 1 5 6
M V30 8 1 5 15
M V30 9 1 6 7
M V30 10 1 6 19
M V30 11 1 6 20
M V30 12 1 7 8
M V30 13 1 7 21
M V30 14 1 7 22
M V30 15 1 8 9
M V30 16 1 8 23
M V30 17 1 8 24
M V30 18 1 9 10
M V30 19 1 10 11
M V30 20 1 10 15
M V30 21 1 11 12
M V30 22 1 11 13
M V30 23 1 13 14
M V30 24 1 13 15
M V30 25 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -766.301086 | -47.066554 |
823c30d866586262930741a0c159ed35acae017cf71686f873b50885d4e4f208 | [H]OC1C2O[K]3OC(O3)C([H])([H])N3C1C2NC([H])([H])C([H])([H])C3([H])[H] | [XYZ]
25
K1 H9 C9 N2 O4
O 2.123 0.739 -1.994
C 2.493 -0.195 -1.263
O 2.168 -0.394 -0.079
C 3.594 -1.147 -1.876
N 4.848 -0.812 -1.170
C 5.019 -1.547 0.095
C 6.197 -1.023 0.916
C 5.830 0.106 1.884
N 5.565 1.394 1.254
C 5.319 1.433 0.014
C 4.960 2.538 -0.937
O 4.449 3.633 -0.762
C 5.009 1.576 -2.027
O 4.899 1.751 -3.348
C 5.139 0.513 -1.134
K 2.549 2.084 0.025
H 3.710 -0.949 -2.943
H 3.374 -2.204 -1.717
H 5.188 -2.596 -0.171
H 4.087 -1.487 0.677
H 7.001 -0.693 0.250
H 6.586 -1.850 1.515
H 6.651 0.263 2.592
H 4.936 -0.156 2.471
H 4.822 0.940 -3.876[\XYZ] | [V2000]
ChemNLP 3D
25 28 0 0 0 0 0 0 0 0999 V2000
2.1231 0.7393 -1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 -0.1951 -1.2628 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1681 -0.3943 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -1.1472 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8485 -0.8116 -1.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -1.5475 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1967 -1.0225 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 0.1063 1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 1.3938 1.2538 N 0 0 0 0 0 2 0 0 0 0 0 0
5.3194 1.4327 0.0142 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9599 2.5375 -0.9366 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4486 3.6328 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0086 1.5757 -2.0271 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8989 1.7508 -3.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 0.5127 -1.1336 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5486 2.0837 0.0248 K 0 0 0 0 0 3 0 0 0 0 0 0
3.7099 -0.9488 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 -2.2037 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1881 -2.5962 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -1.4867 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 -0.6929 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 -1.8499 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6505 0.2626 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 -0.1563 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 0.9403 -3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 16 1 0
2 3 1 0
2 4 1 0
3 16 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.123069 0.739264 -1.993531 0
M V30 2 C 2.492587 -0.195051 -1.262824 0 VAL=3
M V30 3 O 2.168101 -0.394299 -0.078781 0
M V30 4 C 3.594201 -1.147190 -1.875839 0
M V30 5 N 4.848483 -0.811638 -1.170145 0
M V30 6 C 5.019360 -1.547496 0.095158 0
M V30 7 C 6.196674 -1.022546 0.916265 0
M V30 8 C 5.829760 0.106274 1.884287 0
M V30 9 N 5.564597 1.393830 1.253778 0 VAL=2
M V30 10 C 5.319422 1.432691 0.014215 0 VAL=3
M V30 11 C 4.959920 2.537529 -0.936610 0 VAL=3
M V30 12 O 4.448626 3.632783 -0.762083 0
M V30 13 C 5.008601 1.575721 -2.027070 0 VAL=3
M V30 14 O 4.898936 1.750761 -3.347973 0
M V30 15 C 5.139169 0.512729 -1.133560 0 VAL=3
M V30 16 K 2.548627 2.083696 0.024846 0 VAL=3
M V30 17 H 3.709935 -0.948750 -2.942651 0
M V30 18 H 3.374188 -2.203733 -1.717496 0
M V30 19 H 5.188081 -2.596174 -0.171058 0
M V30 20 H 4.087405 -1.486683 0.677097 0
M V30 21 H 7.000997 -0.692892 0.250417 0
M V30 22 H 6.586216 -1.849902 1.515489 0
M V30 23 H 6.650535 0.262555 2.592071 0
M V30 24 H 4.936417 -0.156296 2.470846 0
M V30 25 H 4.822220 0.940305 -3.875687 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 16
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 16
M V30 6 1 4 5
M V30 7 1 4 17
M V30 8 1 4 18
M V30 9 1 5 6
M V30 10 1 5 15
M V30 11 1 6 7
M V30 12 1 6 19
M V30 13 1 6 20
M V30 14 1 7 8
M V30 15 1 7 21
M V30 16 1 7 22
M V30 17 1 8 9
M V30 18 1 8 23
M V30 19 1 8 24
M V30 20 1 9 10
M V30 21 1 10 11
M V30 22 1 10 15
M V30 23 1 11 12
M V30 24 1 11 13
M V30 25 1 12 16
M V30 26 1 13 14
M V30 27 1 13 15
M V30 28 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,358.800316 | -47.022162 |
d7fcad28096c4b1d6efb2cbf0e10e4f5f686ee8d6412a54562872eea6a25c9ff | [H]OC1C(O)C2NC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C34O[K]3O4)C21 | [XYZ]
25
K1 H9 C9 N2 O4
O 2.283 0.824 -1.317
C 2.351 -0.412 -1.284
O 1.631 -1.179 -0.650
C 3.604 -1.015 -2.012
N 4.745 -0.612 -1.177
C 4.752 -1.331 0.104
C 5.842 -0.865 1.057
C 5.488 0.383 1.865
N 5.644 1.637 1.152
C 5.433 1.657 -0.097
C 5.468 2.745 -1.142
O 5.724 3.919 -1.157
C 5.095 1.723 -2.131
O 4.903 1.803 -3.453
C 5.022 0.725 -1.165
K 2.177 0.644 1.008
H 3.699 -0.575 -3.010
H 3.591 -2.104 -2.110
H 4.902 -2.392 -0.133
H 3.759 -1.244 0.602
H 6.773 -0.705 0.510
H 6.017 -1.668 1.774
H 6.136 0.460 2.740
H 4.442 0.336 2.222
H 4.592 0.974 -3.852[\XYZ] | [V2000]
ChemNLP 3D
25 28 0 0 0 0 0 0 0 0999 V2000
2.2831 0.8245 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 -0.4121 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 -1.1789 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -1.0146 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 -0.6119 -1.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 -1.3307 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 -0.8647 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 0.3835 1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 1.6374 1.1524 N 0 0 0 0 0 2 0 0 0 0 0 0
5.4325 1.6574 -0.0967 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4682 2.7447 -1.1420 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7240 3.9189 -1.1571 O 0 0 0 0 0 1 0 0 0 0 0 0
5.0949 1.7225 -2.1310 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9030 1.8027 -3.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 0.7245 -1.1652 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1766 0.6437 1.0079 K 0 0 0 0 0 3 0 0 0 0 0 0
3.6987 -0.5751 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 -2.1037 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9023 -2.3917 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 -1.2436 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7729 -0.7050 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -1.6680 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1364 0.4603 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 0.3363 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 0.9743 -3.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 16 1 0
2 3 1 0
2 4 1 0
2 16 1 0
3 16 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.283079 0.824453 -1.316653 0
M V30 2 C 2.350548 -0.412079 -1.283868 0
M V30 3 O 1.630539 -1.178860 -0.650378 0
M V30 4 C 3.604121 -1.014577 -2.012371 0
M V30 5 N 4.745089 -0.611924 -1.177084 0
M V30 6 C 4.752062 -1.330655 0.103809 0
M V30 7 C 5.841999 -0.864721 1.057035 0
M V30 8 C 5.487858 0.383480 1.864910 0
M V30 9 N 5.643559 1.637390 1.152403 0 VAL=2
M V30 10 C 5.432504 1.657422 -0.096677 0 VAL=3
M V30 11 C 5.468186 2.744748 -1.142042 0 VAL=3
M V30 12 O 5.724007 3.918927 -1.157109 0 VAL=1
M V30 13 C 5.094929 1.722537 -2.131036 0 VAL=3
M V30 14 O 4.902954 1.802720 -3.453456 0
M V30 15 C 5.022132 0.724526 -1.165244 0 VAL=3
M V30 16 K 2.176570 0.643673 1.007897 0 VAL=3
M V30 17 H 3.698736 -0.575132 -3.009972 0
M V30 18 H 3.591253 -2.103661 -2.110048 0
M V30 19 H 4.902300 -2.391668 -0.132599 0
M V30 20 H 3.758945 -1.243638 0.602049 0
M V30 21 H 6.772861 -0.705046 0.509712 0
M V30 22 H 6.016860 -1.668042 1.774364 0
M V30 23 H 6.136406 0.460342 2.740487 0
M V30 24 H 4.441807 0.336328 2.222227 0
M V30 25 H 4.592002 0.974278 -3.852285 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 16
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 16
M V30 6 1 3 16
M V30 7 1 4 5
M V30 8 1 4 17
M V30 9 1 4 18
M V30 10 1 5 6
M V30 11 1 5 15
M V30 12 1 6 7
M V30 13 1 6 19
M V30 14 1 6 20
M V30 15 1 7 8
M V30 16 1 7 21
M V30 17 1 7 22
M V30 18 1 8 9
M V30 19 1 8 23
M V30 20 1 8 24
M V30 21 1 9 10
M V30 22 1 10 11
M V30 23 1 10 15
M V30 24 1 11 12
M V30 25 1 11 13
M V30 26 1 13 14
M V30 27 1 13 15
M V30 28 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,358.790347 | -47.054535 |
3cd2687f5678223026ebdbed3fc310a77fb64e92321761310decc0e16fec7446 | [H]OC1C(O)C2NC([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C34O[K]3O4)C21 | [XYZ]
25
K1 H9 C9 N2 O4
O 3.539 -1.596 -1.893
C 2.493 -1.121 -1.420
O 1.578 -1.739 -0.847
C 2.377 0.448 -1.418
N 3.392 0.946 -0.491
C 3.358 0.418 0.875
C 4.659 -0.311 1.239
C 5.735 0.602 1.840
N 6.356 1.513 0.897
C 5.777 1.849 -0.177
C 6.212 2.652 -1.379
O 7.174 3.326 -1.663
C 4.957 2.266 -2.017
O 4.513 2.525 -3.261
C 4.516 1.563 -0.900
K 3.523 -2.695 0.216
H 1.384 0.765 -1.083
H 2.574 0.849 -2.414
H 2.516 -0.289 0.944
H 3.176 1.244 1.575
H 5.059 -0.811 0.337
H 4.413 -1.094 1.980
H 6.539 -0.016 2.255
H 5.319 1.199 2.662
H 3.689 2.081 -3.513[\XYZ] | [V2000]
ChemNLP 3D
25 28 0 0 0 0 0 0 0 0999 V2000
3.5394 -1.5959 -1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -1.1208 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 -1.7394 -0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 0.4478 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 0.9465 -0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 0.4182 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 -0.3109 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 0.6025 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3559 1.5125 0.8967 N 0 0 0 0 0 2 0 0 0 0 0 0
5.7773 1.8493 -0.1773 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2124 2.6521 -1.3795 C 0 0 0 0 0 3 0 0 0 0 0 0
7.1737 3.3263 -1.6632 O 0 0 0 0 0 1 0 0 0 0 0 0
4.9568 2.2660 -2.0168 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5126 2.5245 -3.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 1.5634 -0.8997 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5226 -2.6952 0.2159 K 0 0 0 0 0 3 0 0 0 0 0 0
1.3840 0.7645 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 0.8488 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -0.2889 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 1.2445 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0592 -0.8110 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -1.0936 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 -0.0165 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 1.1989 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 2.0815 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 16 1 0
2 3 1 0
2 4 1 0
2 16 1 0
3 16 1 0
4 5 1 0
4 17 1 0
4 18 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 19 1 0
6 20 1 0
7 8 1 0
7 21 1 0
7 22 1 0
8 9 1 0
8 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
14 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.539395 -1.595927 -1.893064 0
M V30 2 C 2.493345 -1.120803 -1.420192 0
M V30 3 O 1.577920 -1.739389 -0.847040 0
M V30 4 C 2.377287 0.447832 -1.417681 0
M V30 5 N 3.392166 0.946490 -0.490921 0
M V30 6 C 3.357976 0.418239 0.874942 0
M V30 7 C 4.659279 -0.310894 1.239014 0
M V30 8 C 5.735281 0.602453 1.839671 0
M V30 9 N 6.355898 1.512537 0.896722 0 VAL=2
M V30 10 C 5.777346 1.849326 -0.177311 0 VAL=3
M V30 11 C 6.212367 2.652067 -1.379490 0 VAL=3
M V30 12 O 7.173680 3.326327 -1.663151 0 VAL=1
M V30 13 C 4.956822 2.266007 -2.016797 0 VAL=3
M V30 14 O 4.512639 2.524537 -3.260756 0
M V30 15 C 4.516175 1.563431 -0.899672 0 VAL=3
M V30 16 K 3.522555 -2.695176 0.215858 0 VAL=3
M V30 17 H 1.383999 0.764517 -1.083029 0
M V30 18 H 2.573736 0.848760 -2.413647 0
M V30 19 H 2.515616 -0.288948 0.943971 0
M V30 20 H 3.176070 1.244484 1.575249 0
M V30 21 H 5.059157 -0.811046 0.337170 0
M V30 22 H 4.412838 -1.093590 1.979944 0
M V30 23 H 6.538562 -0.016460 2.254573 0
M V30 24 H 5.319139 1.198940 2.662030 0
M V30 25 H 3.688743 2.081482 -3.512551 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 16
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 2 16
M V30 6 1 3 16
M V30 7 1 4 5
M V30 8 1 4 17
M V30 9 1 4 18
M V30 10 1 5 6
M V30 11 1 5 15
M V30 12 1 6 7
M V30 13 1 6 19
M V30 14 1 6 20
M V30 15 1 7 8
M V30 16 1 7 21
M V30 17 1 7 22
M V30 18 1 8 9
M V30 19 1 8 23
M V30 20 1 8 24
M V30 21 1 9 10
M V30 22 1 10 11
M V30 23 1 10 15
M V30 24 1 11 12
M V30 25 1 11 13
M V30 26 1 13 14
M V30 27 1 13 15
M V30 28 1 14 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,358.785555 | -47.057057 |
e511aae3917c3d923cf5b5cb020b6e8c02d0a8b052538d50b2e42df049130ec7 | [H]SC([H])([H])C([H][K])(C(O)N([H])C([H])([H])C([H])([H])S(O)(O)O)C([H])([H])C1C([H])C([H])C(OC([H])([H])[H])C([H])C1[H] | [XYZ]
40
K1 H18 C13 S2 N1 O5
C 11.751 -3.570 1.454
O 10.577 -3.205 2.150
C 9.433 -3.262 1.469
C 9.278 -3.652 0.139
C 8.017 -3.660 -0.440
C 6.896 -3.275 0.278
C 5.517 -3.331 -0.310
C 4.690 -4.393 0.402
C 3.204 -4.146 0.197
S 2.717 -3.979 -1.535
C 5.040 -5.761 -0.106
O 5.088 -5.965 -1.309
N 5.249 -6.747 0.785
C 5.214 -6.709 2.226
C 3.859 -7.034 2.782
S 4.049 -7.306 4.574
O 2.828 -6.796 5.203
O 4.207 -8.760 4.698
O 5.258 -6.575 4.966
C 7.056 -2.891 1.606
C 8.296 -2.885 2.201
K 3.652 -4.021 2.927
H 12.560 -3.476 2.182
H 11.951 -2.903 0.607
H 11.713 -4.602 1.088
H 10.132 -3.955 -0.452
H 7.902 -3.969 -1.475
H 5.551 -3.572 -1.377
H 5.019 -2.360 -0.169
H 4.891 -4.302 1.465
H 2.946 -3.192 0.690
H 2.637 -4.960 0.679
H 3.492 -4.991 -1.936
H 5.423 -7.649 0.374
H 5.484 -5.705 2.579
H 5.929 -7.441 2.606
H 3.473 -7.957 2.350
H 3.153 -6.208 2.620
H 6.162 -2.600 2.188
H 8.415 -2.588 3.239[\XYZ] | [V2000]
ChemNLP 3D
40 40 0 0 0 0 0 0 0 0999 V2000
11.7510 -3.5696 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5772 -3.2046 2.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4332 -3.2622 1.4694 C 0 0 0 0 0 3 0 0 0 0 0 0
9.2781 -3.6517 0.1391 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0174 -3.6596 -0.4397 C 0 0 0 0 0 3 0 0 0 0 0 0
6.8959 -3.2755 0.2783 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5170 -3.3312 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 -4.3931 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -4.1459 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 -3.9789 -1.5348 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0404 -5.7611 -0.1062 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0878 -5.9653 -1.3089 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2492 -6.7468 0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 -6.7093 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8586 -7.0342 2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 -7.3065 4.5739 S 0 0 0 0 0 4 0 0 0 0 0 0
2.8276 -6.7961 5.2029 O 0 0 0 0 0 1 0 0 0 0 0 0
4.2070 -8.7596 4.6978 O 0 0 0 0 0 1 0 0 0 0 0 0
5.2583 -6.5752 4.9656 O 0 0 0 0 0 1 0 0 0 0 0 0
7.0560 -2.8907 1.6065 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2957 -2.8850 2.2015 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6516 -4.0206 2.9266 K 0 0 0 0 0 1 0 0 0 0 0 0
12.5599 -3.4762 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9511 -2.9027 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7134 -4.6022 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1322 -3.9548 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9021 -3.9688 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 -3.5722 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -2.3596 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -4.3015 1.4654 H 0 0 0 0 0 2 0 0 0 0 0 0
2.9461 -3.1920 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 -4.9597 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4923 -4.9910 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4227 -7.6491 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4843 -5.7048 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9294 -7.4406 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 -7.9568 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 -6.2077 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1622 -2.5998 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4153 -2.5885 3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 11 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 33 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
14 36 1 0
15 16 1 0
15 37 1 0
15 38 1 0
16 17 1 0
16 18 1 0
16 19 1 0
20 21 1 0
20 39 1 0
21 40 1 0
22 30 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.750959 -3.569585 1.453838 0
M V30 2 O 10.577194 -3.204616 2.149619 0
M V30 3 C 9.433231 -3.262226 1.469393 0 VAL=3
M V30 4 C 9.278134 -3.651667 0.139148 0 VAL=3
M V30 5 C 8.017378 -3.659599 -0.439725 0 VAL=3
M V30 6 C 6.895904 -3.275475 0.278296 0 VAL=3
M V30 7 C 5.517031 -3.331217 -0.310459 0
M V30 8 C 4.690464 -4.393097 0.402074 0
M V30 9 C 3.203760 -4.145878 0.196658 0
M V30 10 S 2.716555 -3.978949 -1.534783 0
M V30 11 C 5.040377 -5.761116 -0.106243 0 VAL=3
M V30 12 O 5.087759 -5.965299 -1.308892 0 VAL=1
M V30 13 N 5.249201 -6.746847 0.784807 0
M V30 14 C 5.214491 -6.709285 2.226491 0
M V30 15 C 3.858552 -7.034153 2.782363 0
M V30 16 S 4.049158 -7.306490 4.573902 0 VAL=4
M V30 17 O 2.827640 -6.796106 5.202877 0 VAL=1
M V30 18 O 4.207039 -8.759646 4.697757 0 VAL=1
M V30 19 O 5.258340 -6.575193 4.965613 0 VAL=1
M V30 20 C 7.055964 -2.890730 1.606488 0 VAL=3
M V30 21 C 8.295662 -2.885045 2.201482 0 VAL=3
M V30 22 K 3.651558 -4.020631 2.926618 0 VAL=1
M V30 23 H 12.559935 -3.476155 2.181834 0
M V30 24 H 11.951063 -2.902691 0.606797 0
M V30 25 H 11.713446 -4.602195 1.087537 0
M V30 26 H 10.132204 -3.954850 -0.451818 0
M V30 27 H 7.902118 -3.968836 -1.474638 0
M V30 28 H 5.550833 -3.572193 -1.377309 0
M V30 29 H 5.019382 -2.359601 -0.169264 0
M V30 30 H 4.890667 -4.301542 1.465364 0 VAL=2
M V30 31 H 2.946143 -3.192016 0.690017 0
M V30 32 H 2.637139 -4.959748 0.678720 0
M V30 33 H 3.492260 -4.990976 -1.936462 0
M V30 34 H 5.422654 -7.649072 0.373889 0
M V30 35 H 5.484316 -5.704758 2.578730 0
M V30 36 H 5.929433 -7.440598 2.606020 0
M V30 37 H 3.473457 -7.956806 2.350327 0
M V30 38 H 3.152785 -6.207656 2.620145 0
M V30 39 H 6.162194 -2.599793 2.188411 0
M V30 40 H 8.415320 -2.588465 3.239477 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 4 5
M V30 9 1 4 26
M V30 10 1 5 6
M V30 11 1 5 27
M V30 12 1 6 7
M V30 13 1 6 20
M V30 14 1 7 8
M V30 15 1 7 28
M V30 16 1 7 29
M V30 17 1 8 9
M V30 18 1 8 11
M V30 19 1 8 30
M V30 20 1 9 10
M V30 21 1 9 31
M V30 22 1 9 32
M V30 23 1 10 33
M V30 24 1 11 12
M V30 25 1 11 13
M V30 26 1 13 14
M V30 27 1 13 34
M V30 28 1 14 15
M V30 29 1 14 35
M V30 30 1 14 36
M V30 31 1 15 16
M V30 32 1 15 37
M V30 33 1 15 38
M V30 34 1 16 17
M V30 35 1 16 18
M V30 36 1 16 19
M V30 37 1 20 21
M V30 38 1 20 39
M V30 39 1 21 40
M V30 40 1 22 30
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,333.555574 | -68.41757 |
18e74bd08e4153e13ec5535a648dd275869e482d7cef80eaf5e7995adaeac10e | [H]SC([H])([H])C([H])(C(O)N([H])C([H])([H])C([H])([H])([K])S(O)(O)O)C([H])([H])C1C([H])C([H])C(OC([H])([H])[H])C([H])C1[H] | [XYZ]
40
K1 H18 C13 S2 N1 O5
C 10.150 -5.219 3.387
O 9.438 -4.005 3.258
C 8.582 -3.929 2.238
C 8.519 -4.795 1.144
C 7.570 -4.596 0.155
C 6.661 -3.549 0.228
C 5.524 -3.442 -0.746
C 4.317 -4.200 -0.192
C 3.107 -4.039 -1.091
S 1.544 -4.519 -0.299
C 4.710 -5.654 -0.124
O 5.314 -6.145 -1.060
N 4.372 -6.387 0.958
C 3.847 -5.925 2.221
C 4.936 -5.362 3.092
S 6.063 -6.679 3.607
O 6.131 -7.598 2.465
O 7.335 -6.004 3.885
O 5.435 -7.273 4.791
C 6.728 -2.693 1.321
C 7.679 -2.860 2.303
K 3.915 -3.049 2.816
H 10.721 -5.120 4.313
H 10.842 -5.391 2.555
H 9.468 -6.075 3.469
H 9.191 -5.640 1.068
H 7.509 -5.288 -0.680
H 5.801 -3.899 -1.700
H 5.248 -2.391 -0.890
H 4.070 -3.769 0.786
H 3.237 -4.631 -2.001
H 2.979 -2.981 -1.347
H 1.949 -5.762 -0.042
H 4.869 -7.268 1.035
H 3.378 -6.764 2.736
H 3.103 -5.139 2.042
H 4.511 -4.909 3.999
H 5.525 -4.632 2.527
H 5.964 -1.906 1.432
H 7.718 -2.191 3.162[\XYZ] | [V2000]
ChemNLP 3D
40 40 0 0 0 0 0 0 0 0999 V2000
10.1503 -5.2187 3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4382 -4.0053 3.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5817 -3.9295 2.2383 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5187 -4.7950 1.1442 C 0 0 0 0 0 3 0 0 0 0 0 0
7.5698 -4.5961 0.1552 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6610 -3.5486 0.2284 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5244 -3.4422 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -4.2000 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 -4.0391 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 -4.5186 -0.2989 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 -5.6544 -0.1242 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3138 -6.1454 -1.0603 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3716 -6.3869 0.9580 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 -5.9251 2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -5.3621 3.0916 C 0 0 0 0 0 5 0 0 0 0 0 0
6.0631 -6.6786 3.6066 S 0 0 0 0 0 4 0 0 0 0 0 0
6.1311 -7.5978 2.4649 O 0 0 0 0 0 1 0 0 0 0 0 0
7.3348 -6.0035 3.8851 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4352 -7.2728 4.7912 O 0 0 0 0 0 1 0 0 0 0 0 0
6.7277 -2.6935 1.3212 C 0 0 0 0 0 3 0 0 0 0 0 0
7.6791 -2.8604 2.3025 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9150 -3.0493 2.8164 K 0 0 0 0 0 1 0 0 0 0 0 0
10.7211 -5.1199 4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8418 -5.3906 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4679 -6.0754 3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1907 -5.6402 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5085 -5.2881 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8013 -3.8988 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -2.3910 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 -3.7695 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 -4.6312 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 -2.9815 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -5.7622 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -7.2677 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3780 -6.7644 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 -5.1395 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -4.9091 3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5249 -4.6324 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 -1.9063 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 -2.1905 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 11 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 33 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
14 36 1 0
15 16 1 0
15 22 1 0
15 37 1 0
15 38 1 0
16 17 1 0
16 18 1 0
16 19 1 0
20 21 1 0
20 39 1 0
21 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.150342 -5.218666 3.387438 0
M V30 2 O 9.438185 -4.005312 3.257804 0
M V30 3 C 8.581697 -3.929454 2.238281 0 VAL=3
M V30 4 C 8.518678 -4.795023 1.144216 0 VAL=3
M V30 5 C 7.569797 -4.596080 0.155194 0 VAL=3
M V30 6 C 6.661040 -3.548623 0.228434 0 VAL=3
M V30 7 C 5.524410 -3.442161 -0.746338 0
M V30 8 C 4.316818 -4.200028 -0.192335 0
M V30 9 C 3.107212 -4.039100 -1.090987 0
M V30 10 S 1.543845 -4.518582 -0.298947 0
M V30 11 C 4.709722 -5.654350 -0.124175 0 VAL=3
M V30 12 O 5.313772 -6.145427 -1.060268 0 VAL=1
M V30 13 N 4.371552 -6.386868 0.958026 0
M V30 14 C 3.846803 -5.925074 2.221370 0
M V30 15 C 4.936294 -5.362109 3.091624 0 VAL=5
M V30 16 S 6.063080 -6.678640 3.606594 0 VAL=4
M V30 17 O 6.131133 -7.597827 2.464935 0 VAL=1
M V30 18 O 7.334840 -6.003526 3.885071 0 VAL=1
M V30 19 O 5.435248 -7.272778 4.791231 0 VAL=1
M V30 20 C 6.727723 -2.693488 1.321200 0 VAL=3
M V30 21 C 7.679127 -2.860430 2.302536 0 VAL=3
M V30 22 K 3.915033 -3.049304 2.816417 0 VAL=1
M V30 23 H 10.721097 -5.119858 4.313106 0
M V30 24 H 10.841753 -5.390597 2.555272 0
M V30 25 H 9.467854 -6.075418 3.469106 0
M V30 26 H 9.190653 -5.640205 1.068255 0
M V30 27 H 7.508527 -5.288092 -0.680467 0
M V30 28 H 5.801332 -3.898840 -1.700289 0
M V30 29 H 5.248196 -2.391020 -0.890304 0
M V30 30 H 4.070489 -3.769464 0.785656 0
M V30 31 H 3.237425 -4.631219 -2.001391 0
M V30 32 H 2.978673 -2.981473 -1.346990 0
M V30 33 H 1.948633 -5.762238 -0.041998 0
M V30 34 H 4.868920 -7.267674 1.034681 0
M V30 35 H 3.378030 -6.764438 2.736011 0
M V30 36 H 3.103095 -5.139474 2.042138 0
M V30 37 H 4.511365 -4.909118 3.998508 0
M V30 38 H 5.524868 -4.632435 2.526899 0
M V30 39 H 5.963516 -1.906319 1.432150 0
M V30 40 H 7.718444 -2.190506 3.162436 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 4 5
M V30 9 1 4 26
M V30 10 1 5 6
M V30 11 1 5 27
M V30 12 1 6 7
M V30 13 1 6 20
M V30 14 1 7 8
M V30 15 1 7 28
M V30 16 1 7 29
M V30 17 1 8 9
M V30 18 1 8 11
M V30 19 1 8 30
M V30 20 1 9 10
M V30 21 1 9 31
M V30 22 1 9 32
M V30 23 1 10 33
M V30 24 1 11 12
M V30 25 1 11 13
M V30 26 1 13 14
M V30 27 1 13 34
M V30 28 1 14 15
M V30 29 1 14 35
M V30 30 1 14 36
M V30 31 1 15 16
M V30 32 1 15 22
M V30 33 1 15 37
M V30 34 1 15 38
M V30 35 1 16 17
M V30 36 1 16 18
M V30 37 1 16 19
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,333.567888 | -68.417064 |
58ba34482f8a74c1f232fd1f70191c8f700a0117655b0e5cf08bf530ac0b2ffc | [H]SC([H])([H])C1([H])(C(O)N([H])C([H])([H])C([H])([H])S(O)(O)O)[K]C1([H])([H])C1C([H])C([H])C(OC([H])([H])[H])C([H])C1[H] | [XYZ]
40
K1 H18 C13 S2 N1 O5
C 11.414 -3.412 -0.262
O 10.618 -3.789 0.842
C 9.327 -3.467 0.790
C 8.685 -2.768 -0.233
C 7.328 -2.505 -0.143
C 6.579 -2.921 0.947
C 5.106 -2.680 0.993
C 4.315 -3.854 0.401
C 4.424 -3.854 -1.106
S 3.449 -5.127 -1.948
C 4.817 -5.155 0.979
O 5.340 -6.012 0.295
N 4.643 -5.261 2.303
C 4.987 -6.458 3.014
C 3.792 -7.056 3.707
S 4.489 -8.392 4.710
O 3.377 -9.041 5.412
O 5.161 -9.260 3.735
O 5.428 -7.707 5.609
C 7.227 -3.598 1.978
C 8.576 -3.869 1.905
K 2.793 -1.736 0.428
H 12.415 -3.784 -0.037
H 11.455 -2.324 -0.391
H 11.065 -3.862 -1.198
H 9.236 -2.428 -1.101
H 6.830 -1.951 -0.940
H 4.867 -1.778 0.401
H 4.764 -2.525 2.027
H 3.251 -3.752 0.672
H 5.470 -3.974 -1.399
H 4.031 -2.887 -1.471
H 4.104 -6.120 -1.350
H 4.149 -4.553 2.821
H 5.750 -6.231 3.764
H 5.394 -7.168 2.290
H 3.069 -7.461 3.004
H 3.319 -6.329 4.363
H 6.656 -3.907 2.848
H 9.080 -4.397 2.708[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
11.4135 -3.4119 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6184 -3.7888 0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3273 -3.4669 0.7904 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6852 -2.7681 -0.2332 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3282 -2.5051 -0.1430 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5790 -2.9212 0.9474 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1063 -2.6801 0.9932 C 0 0 0 0 0 5 0 0 0 0 0 0
4.3153 -3.8544 0.4010 C 0 0 0 0 0 5 0 0 0 0 0 0
4.4238 -3.8536 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -5.1266 -1.9477 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -5.1554 0.9794 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3399 -6.0119 0.2949 O 0 0 0 0 0 1 0 0 0 0 0 0
4.6425 -5.2608 2.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9866 -6.4582 3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 -7.0560 3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -8.3923 4.7105 S 0 0 0 0 0 4 0 0 0 0 0 0
3.3773 -9.0411 5.4117 O 0 0 0 0 0 1 0 0 0 0 0 0
5.1606 -9.2604 3.7352 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4284 -7.7074 5.6093 O 0 0 0 0 0 1 0 0 0 0 0 0
7.2275 -3.5979 1.9780 C 0 0 0 0 0 3 0 0 0 0 0 0
8.5765 -3.8693 1.9049 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7930 -1.7355 0.4283 K 0 0 0 0 0 2 0 0 0 0 0 0
12.4152 -3.7837 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4546 -2.3242 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0651 -3.8621 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2358 -2.4282 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 -1.9509 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 -1.7780 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7636 -2.5254 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 -3.7515 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 -3.9741 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 -2.8867 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 -6.1201 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1488 -4.5531 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -6.2312 3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3936 -7.1685 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 -7.4610 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -6.3289 4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 -3.9066 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0804 -4.3975 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 20 1 0
7 8 1 0
7 22 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 11 1 0
8 22 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 33 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 34 1 0
14 15 1 0
14 35 1 0
14 36 1 0
15 16 1 0
15 37 1 0
15 38 1 0
16 17 1 0
16 18 1 0
16 19 1 0
20 21 1 0
20 39 1 0
21 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.413510 -3.411927 -0.262273 0
M V30 2 O 10.618440 -3.788839 0.841557 0
M V30 3 C 9.327349 -3.466856 0.790387 0 VAL=3
M V30 4 C 8.685161 -2.768126 -0.233231 0 VAL=3
M V30 5 C 7.328238 -2.505141 -0.143031 0 VAL=3
M V30 6 C 6.578969 -2.921153 0.947365 0 VAL=3
M V30 7 C 5.106263 -2.680064 0.993214 0 VAL=5
M V30 8 C 4.315316 -3.854398 0.401010 0 VAL=5
M V30 9 C 4.423815 -3.853646 -1.106204 0
M V30 10 S 3.448578 -5.126639 -1.947693 0
M V30 11 C 4.816526 -5.155371 0.979375 0 VAL=3
M V30 12 O 5.339948 -6.011857 0.294864 0 VAL=1
M V30 13 N 4.642536 -5.260769 2.302765 0
M V30 14 C 4.986646 -6.458161 3.014127 0
M V30 15 C 3.792498 -7.055971 3.707201 0
M V30 16 S 4.489215 -8.392262 4.710495 0 VAL=4
M V30 17 O 3.377327 -9.041078 5.411732 0 VAL=1
M V30 18 O 5.160599 -9.260410 3.735169 0 VAL=1
M V30 19 O 5.428434 -7.707393 5.609257 0 VAL=1
M V30 20 C 7.227463 -3.597932 1.978013 0 VAL=3
M V30 21 C 8.576494 -3.869340 1.904876 0 VAL=3
M V30 22 K 2.793027 -1.735515 0.428345 0 VAL=2
M V30 23 H 12.415165 -3.783677 -0.037047 0
M V30 24 H 11.454620 -2.324155 -0.390770 0
M V30 25 H 11.065138 -3.862119 -1.198472 0
M V30 26 H 9.235834 -2.428221 -1.100682 0
M V30 27 H 6.830066 -1.950865 -0.939878 0
M V30 28 H 4.866607 -1.777954 0.400871 0
M V30 29 H 4.763584 -2.525356 2.027271 0
M V30 30 H 3.251346 -3.751524 0.672158 0
M V30 31 H 5.470394 -3.974137 -1.399297 0
M V30 32 H 4.030586 -2.886654 -1.470887 0
M V30 33 H 4.103867 -6.120145 -1.349906 0
M V30 34 H 4.148798 -4.553129 2.821138 0
M V30 35 H 5.749732 -6.231194 3.764118 0
M V30 36 H 5.393605 -7.168474 2.289730 0
M V30 37 H 3.069370 -7.460982 3.004403 0
M V30 38 H 3.319191 -6.328922 4.362751 0
M V30 39 H 6.655739 -3.906639 2.848334 0
M V30 40 H 9.080441 -4.397476 2.707579 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 4 5
M V30 9 1 4 26
M V30 10 1 5 6
M V30 11 1 5 27
M V30 12 1 6 7
M V30 13 1 6 20
M V30 14 1 7 8
M V30 15 1 7 22
M V30 16 1 7 28
M V30 17 1 7 29
M V30 18 1 8 9
M V30 19 1 8 11
M V30 20 1 8 22
M V30 21 1 8 30
M V30 22 1 9 10
M V30 23 1 9 31
M V30 24 1 9 32
M V30 25 1 10 33
M V30 26 1 11 12
M V30 27 1 11 13
M V30 28 1 13 14
M V30 29 1 13 34
M V30 30 1 14 15
M V30 31 1 14 35
M V30 32 1 14 36
M V30 33 1 15 16
M V30 34 1 15 37
M V30 35 1 15 38
M V30 36 1 16 17
M V30 37 1 16 18
M V30 38 1 16 19
M V30 39 1 20 21
M V30 40 1 20 39
M V30 41 1 21 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,333.503486 | -68.352499 |
6cb3d4cdb96d58bc49b2662c71baaa1f12cfecf4a4d5f149ed329cd3741c698d | [H]C1([H])C2O[Li]OC(O)C23C([H])([H])C(O)C1(C(O)O)C([H])([H])C3([H])[H].[Li] | [XYZ]
26
Li2 H8 C10 O6
O 1.865 -0.410 -1.273
C 2.047 -0.150 -0.076
O 1.684 0.964 0.429
C 2.756 -1.166 0.828
C 2.750 -2.570 0.186
C 3.514 -3.562 1.077
C 4.031 -2.885 2.355
C 4.766 -4.010 3.323
O 5.343 -4.888 2.695
O 4.583 -3.807 4.519
C 2.855 -2.239 3.093
C 2.145 -1.269 2.214
O 1.179 -0.611 2.572
C 4.945 -1.761 1.924
O 6.106 -1.618 2.189
C 4.216 -0.733 1.049
Li 1.559 1.325 -1.426
Li 0.740 0.963 1.907
H 3.207 -2.496 -0.805
H 1.713 -2.886 0.043
H 4.366 -3.991 0.545
H 2.858 -4.390 1.363
H 3.195 -1.733 4.004
H 2.138 -2.996 3.428
H 4.743 -0.660 0.093
H 4.268 0.250 1.533[\XYZ] | [V2000]
ChemNLP 3D
26 27 0 0 0 0 0 0 0 0999 V2000
1.8651 -0.4103 -1.2732 O 0 0 0 0 0 1 0 0 0 0 0 0
2.0466 -0.1504 -0.0758 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6844 0.9644 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 -1.1660 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -2.5696 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5137 -3.5623 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 -2.8847 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 -4.0096 3.3232 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3427 -4.8878 2.6952 O 0 0 0 0 0 1 0 0 0 0 0 0
4.5826 -3.8067 4.5192 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8552 -2.2386 3.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 -1.2689 2.2137 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1792 -0.6112 2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9449 -1.7613 1.9238 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1055 -1.6181 2.1885 O 0 0 0 0 0 1 0 0 0 0 0 0
4.2162 -0.7327 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 1.3250 -1.4262 Li 0 0 0 0 0 15 0 0 0 0 0 0
0.7395 0.9631 1.9072 Li 0 0 0 0 0 2 0 0 0 0 0 0
3.2072 -2.4961 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 -2.8862 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 -3.9911 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -4.3896 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1952 -1.7330 4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 -2.9962 3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 -0.6604 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 0.2497 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
3 18 1 0
4 5 1 0
4 12 1 0
4 16 1 0
5 6 1 0
5 19 1 0
5 20 1 0
6 7 1 0
6 21 1 0
6 22 1 0
7 8 1 0
7 11 1 0
7 14 1 0
8 9 1 0
8 10 1 0
11 12 1 0
11 23 1 0
11 24 1 0
12 13 1 0
13 18 1 0
14 15 1 0
14 16 1 0
16 25 1 0
16 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 27 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.865093 -0.410323 -1.273190 0 VAL=1
M V30 2 C 2.046583 -0.150386 -0.075843 0 VAL=3
M V30 3 O 1.684450 0.964414 0.428539 0
M V30 4 C 2.755677 -1.166020 0.827931 0
M V30 5 C 2.750218 -2.569627 0.185555 0
M V30 6 C 3.513674 -3.562293 1.077025 0
M V30 7 C 4.030726 -2.884732 2.355177 0
M V30 8 C 4.766407 -4.009648 3.323201 0 VAL=3
M V30 9 O 5.342709 -4.887828 2.695203 0 VAL=1
M V30 10 O 4.582586 -3.806656 4.519232 0 VAL=1
M V30 11 C 2.855188 -2.238567 3.093050 0
M V30 12 C 2.145108 -1.268881 2.213715 0 VAL=3
M V30 13 O 1.179193 -0.611223 2.571573 0
M V30 14 C 4.944922 -1.761337 1.923786 0 VAL=3
M V30 15 O 6.105502 -1.618081 2.188505 0 VAL=1
M V30 16 C 4.216221 -0.732712 1.049323 0
M V30 17 Li 1.558783 1.325025 -1.426171 0 VAL=-1
M V30 18 Li 0.739538 0.963120 1.907167 0 VAL=2
M V30 19 H 3.207177 -2.496143 -0.805156 0
M V30 20 H 1.713289 -2.886151 0.043083 0
M V30 21 H 4.366338 -3.991056 0.544993 0
M V30 22 H 2.858221 -4.389621 1.363323 0
M V30 23 H 3.195156 -1.733033 4.003572 0
M V30 24 H 2.137813 -2.996185 3.427550 0
M V30 25 H 4.742895 -0.660372 0.092763 0
M V30 26 H 4.268136 0.249716 1.532594 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 4
M V30 4 1 3 18
M V30 5 1 4 5
M V30 6 1 4 12
M V30 7 1 4 16
M V30 8 1 5 6
M V30 9 1 5 19
M V30 10 1 5 20
M V30 11 1 6 7
M V30 12 1 6 21
M V30 13 1 6 22
M V30 14 1 7 8
M V30 15 1 7 11
M V30 16 1 7 14
M V30 17 1 8 9
M V30 18 1 8 10
M V30 19 1 11 12
M V30 20 1 11 23
M V30 21 1 11 24
M V30 22 1 12 13
M V30 23 1 13 18
M V30 24 1 14 15
M V30 25 1 14 16
M V30 26 1 16 25
M V30 27 1 16 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -852.50302 | -51.949958 |
dc55b017f00174e17010896159cc5b7661aab04ad2f7660dcbd28c1a3afa4c93 | [H]C1([H])C2O[Li]OC(O[Li])C23C([H])([H])C(O)C1(C(O)O)C([H])([H])C3([H])[H] | [XYZ]
26
Li2 H8 C10 O6
O 0.946 0.238 0.098
C 2.189 -0.009 -0.043
O 2.864 0.543 -0.926
C 2.863 -1.034 0.882
C 2.585 -2.461 0.327
C 3.300 -3.515 1.191
C 4.042 -2.862 2.366
C 4.698 -3.996 3.377
O 4.897 -3.551 4.502
O 4.832 -5.099 2.865
C 3.059 -2.016 3.180
C 2.325 -1.068 2.298
O 1.341 -0.441 2.663
C 5.054 -1.922 1.752
O 6.249 -1.981 1.844
C 4.382 -0.826 0.924
Li 1.380 1.389 -1.345
Li 0.077 0.185 1.628
H 2.938 -2.496 -0.708
H 1.502 -2.633 0.317
H 4.020 -4.079 0.593
H 2.576 -4.231 1.588
H 3.593 -1.459 3.960
H 2.331 -2.642 3.709
H 4.796 -0.851 -0.088
H 4.632 0.148 1.353[\XYZ] | [V2000]
ChemNLP 3D
26 28 0 0 0 0 0 0 0 0999 V2000
0.9461 0.2378 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1894 -0.0089 -0.0428 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8645 0.5426 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -1.0340 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 -2.4606 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 -3.5154 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 -2.8621 2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 -3.9961 3.3773 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8967 -3.5505 4.5017 O 0 0 0 0 0 1 0 0 0 0 0 0
4.8316 -5.0992 2.8650 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0586 -2.0161 3.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -1.0678 2.2982 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3407 -0.4409 2.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0539 -1.9221 1.7516 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2485 -1.9811 1.8444 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3824 -0.8260 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 1.3890 -1.3448 Li 0 0 0 0 0 1 0 0 0 0 0 0
0.0769 0.1854 1.6285 Li 0 0 0 0 0 2 0 0 0 0 0 0
2.9384 -2.4960 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 -2.6330 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -4.0792 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -4.2308 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 -1.4595 3.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -2.6419 3.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 -0.8510 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 0.1484 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 4 1 0
3 17 1 0
4 5 1 0
4 12 1 0
4 16 1 0
5 6 1 0
5 19 1 0
5 20 1 0
6 7 1 0
6 21 1 0
6 22 1 0
7 8 1 0
7 11 1 0
7 14 1 0
8 9 1 0
8 10 1 0
11 12 1 0
11 23 1 0
11 24 1 0
12 13 1 0
13 18 1 0
14 15 1 0
14 16 1 0
16 25 1 0
16 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.946100 0.237805 0.098456 0
M V30 2 C 2.189419 -0.008924 -0.042798 0 VAL=3
M V30 3 O 2.864468 0.542599 -0.925911 0
M V30 4 C 2.863422 -1.033972 0.881871 0
M V30 5 C 2.585183 -2.460551 0.326666 0
M V30 6 C 3.299713 -3.515413 1.190516 0
M V30 7 C 4.041894 -2.862063 2.366329 0
M V30 8 C 4.697546 -3.996131 3.377291 0 VAL=3
M V30 9 O 4.896724 -3.550533 4.501662 0 VAL=1
M V30 10 O 4.831643 -5.099161 2.865025 0 VAL=1
M V30 11 C 3.058635 -2.016148 3.179779 0
M V30 12 C 2.325399 -1.067755 2.298225 0 VAL=3
M V30 13 O 1.340733 -0.440866 2.663135 0
M V30 14 C 5.053940 -1.922066 1.751591 0 VAL=3
M V30 15 O 6.248550 -1.981054 1.844443 0 VAL=1
M V30 16 C 4.382422 -0.826001 0.923800 0
M V30 17 Li 1.379866 1.389041 -1.344802 0 VAL=1
M V30 18 Li 0.076918 0.185437 1.628498 0 VAL=2
M V30 19 H 2.938429 -2.496020 -0.707994 0
M V30 20 H 1.502127 -2.633021 0.317026 0
M V30 21 H 4.020318 -4.079166 0.592766 0
M V30 22 H 2.576409 -4.230825 1.588316 0
M V30 23 H 3.593176 -1.459496 3.959571 0
M V30 24 H 2.331322 -2.641897 3.708628 0
M V30 25 H 4.795992 -0.850990 -0.088020 0
M V30 26 H 4.632483 0.148385 1.353296 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 17
M V30 6 1 4 5
M V30 7 1 4 12
M V30 8 1 4 16
M V30 9 1 5 6
M V30 10 1 5 19
M V30 11 1 5 20
M V30 12 1 6 7
M V30 13 1 6 21
M V30 14 1 6 22
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 7 14
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 11 12
M V30 21 1 11 23
M V30 22 1 11 24
M V30 23 1 12 13
M V30 24 1 13 18
M V30 25 1 14 15
M V30 26 1 14 16
M V30 27 1 16 25
M V30 28 1 16 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -852.504442 | -51.946958 |
5b3f12f396397b42b9d210be01b59168f40cdb5b0bdbfbb06a406e1a6eb51b85 | [H]C1([H])C(O)C2(C(O[Li])O[Li])C([H])([H])C(O)C1(C(O)O)C([H])([H])C2([H])[H] | [XYZ]
26
Li2 H8 C10 O6
O 0.632 -0.070 0.260
C 1.859 -0.085 0.083
O 2.470 0.646 -0.744
C 2.696 -1.067 0.930
C 2.419 -2.514 0.438
C 3.184 -3.526 1.308
C 4.036 -2.818 2.372
C 4.806 -3.935 3.320
O 5.104 -4.960 2.722
O 4.918 -3.572 4.487
C 3.122 -1.948 3.240
C 2.268 -1.075 2.389
O 1.283 -0.486 2.805
C 4.970 -1.889 1.634
O 6.169 -1.930 1.603
C 4.204 -0.817 0.852
Li 3.057 1.605 -1.928
Li -0.114 0.016 1.813
H 2.729 -2.579 -0.610
H 1.340 -2.700 0.481
H 3.842 -4.149 0.696
H 2.479 -4.192 1.814
H 3.725 -1.329 3.915
H 2.488 -2.561 3.888
H 4.548 -0.850 -0.189
H 4.461 0.167 1.258[\XYZ] | [V2000]
ChemNLP 3D
26 27 0 0 0 0 0 0 0 0999 V2000
0.6324 -0.0695 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8585 -0.0849 0.0831 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4699 0.6457 -0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 -1.0672 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -2.5144 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -3.5265 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0361 -2.8180 2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 -3.9346 3.3198 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1037 -4.9599 2.7217 O 0 0 0 0 0 1 0 0 0 0 0 0
4.9178 -3.5724 4.4868 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1224 -1.9480 3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 -1.0749 2.3891 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2828 -0.4859 2.8047 O 0 0 0 0 0 1 0 0 0 0 0 0
4.9700 -1.8890 1.6335 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1689 -1.9298 1.6028 O 0 0 0 0 0 1 0 0 0 0 0 0
4.2036 -0.8171 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 1.6048 -1.9276 Li 0 0 0 0 0 1 0 0 0 0 0 0
-0.1140 0.0159 1.8129 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.7286 -2.5792 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 -2.7003 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8416 -4.1486 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -4.1919 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 -1.3291 3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -2.5611 3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5476 -0.8501 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 0.1668 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 4 1 0
3 17 1 0
4 5 1 0
4 12 1 0
4 16 1 0
5 6 1 0
5 19 1 0
5 20 1 0
6 7 1 0
6 21 1 0
6 22 1 0
7 8 1 0
7 11 1 0
7 14 1 0
8 9 1 0
8 10 1 0
11 12 1 0
11 23 1 0
11 24 1 0
12 13 1 0
14 15 1 0
14 16 1 0
16 25 1 0
16 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 27 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.632358 -0.069519 0.260154 0
M V30 2 C 1.858537 -0.084926 0.083114 0 VAL=3
M V30 3 O 2.469889 0.645750 -0.743918 0
M V30 4 C 2.696068 -1.067151 0.930214 0
M V30 5 C 2.418948 -2.514423 0.437880 0
M V30 6 C 3.184297 -3.526474 1.307592 0
M V30 7 C 4.036135 -2.817997 2.372251 0
M V30 8 C 4.805721 -3.934648 3.319816 0 VAL=3
M V30 9 O 5.103725 -4.959880 2.721708 0 VAL=1
M V30 10 O 4.917783 -3.572421 4.486782 0 VAL=1
M V30 11 C 3.122366 -1.947982 3.240477 0
M V30 12 C 2.268491 -1.074930 2.389111 0 VAL=3
M V30 13 O 1.282821 -0.485898 2.804700 0 VAL=1
M V30 14 C 4.970039 -1.888954 1.633533 0 VAL=3
M V30 15 O 6.168865 -1.929771 1.602800 0 VAL=1
M V30 16 C 4.203577 -0.817147 0.852278 0
M V30 17 Li 3.056944 1.604750 -1.927604 0 VAL=1
M V30 18 Li -0.113988 0.015867 1.812892 0 VAL=1
M V30 19 H 2.728609 -2.579179 -0.610186 0
M V30 20 H 1.339595 -2.700346 0.481473 0
M V30 21 H 3.841617 -4.148562 0.695638 0
M V30 22 H 2.478990 -4.191918 1.813645 0
M V30 23 H 3.725130 -1.329138 3.914616 0
M V30 24 H 2.488332 -2.561086 3.888170 0
M V30 25 H 4.547624 -0.850101 -0.188665 0
M V30 26 H 4.460881 0.166826 1.258462 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 17
M V30 6 1 4 5
M V30 7 1 4 12
M V30 8 1 4 16
M V30 9 1 5 6
M V30 10 1 5 19
M V30 11 1 5 20
M V30 12 1 6 7
M V30 13 1 6 21
M V30 14 1 6 22
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 7 14
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 11 12
M V30 21 1 11 23
M V30 22 1 11 24
M V30 23 1 12 13
M V30 24 1 14 15
M V30 25 1 14 16
M V30 26 1 16 25
M V30 27 1 16 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -852.497688 | -51.919767 |
6746c86b1db99ea1ba3a740947d03e596fb17e11badc4ade1d826f87398b67ab | [H]C1([H])C2O[Li]OC(O[Li])C23C([H])([H])C(O)C1(C(O)O)C([H])([H])C3([H])[H] | [XYZ]
26
Li2 H8 C10 O6
O 0.934 0.185 0.062
C 2.190 -0.008 -0.048
O 2.866 0.588 -0.901
C 2.878 -1.021 0.877
C 2.687 -2.446 0.288
C 3.442 -3.478 1.145
C 4.117 -2.827 2.369
C 4.648 -4.034 3.401
O 3.785 -4.901 3.517
O 5.742 -3.869 3.907
C 3.044 -2.060 3.151
C 2.298 -1.114 2.271
O 1.291 -0.523 2.630
C 5.094 -1.820 1.805
O 6.288 -1.802 1.911
C 4.383 -0.745 0.976
Li 1.364 1.388 -1.341
Li 0.031 0.062 1.564
H 3.064 -2.441 -0.738
H 1.614 -2.674 0.250
H 4.203 -3.980 0.543
H 2.750 -4.243 1.509
H 3.484 -1.488 3.976
H 2.326 -2.756 3.603
H 4.828 -0.732 -0.023
H 4.571 0.232 1.429[\XYZ] | [V2000]
ChemNLP 3D
26 28 0 0 0 0 0 0 0 0999 V2000
0.9342 0.1855 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -0.0080 -0.0483 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8661 0.5881 -0.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -1.0213 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -2.4464 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 -3.4776 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1165 -2.8271 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 -4.0342 3.4008 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7853 -4.9011 3.5170 O 0 0 0 0 0 1 0 0 0 0 0 0
5.7423 -3.8693 3.9073 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0436 -2.0596 3.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -1.1141 2.2710 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2907 -0.5226 2.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 -1.8204 1.8045 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2883 -1.8023 1.9112 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3829 -0.7455 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3637 1.3881 -1.3411 Li 0 0 0 0 0 1 0 0 0 0 0 0
0.0305 0.0621 1.5638 Li 0 0 0 0 0 2 0 0 0 0 0 0
3.0638 -2.4413 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 -2.6741 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -3.9805 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 -4.2426 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 -1.4882 3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -2.7560 3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -0.7316 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5705 0.2319 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 4 1 0
3 17 1 0
4 5 1 0
4 12 1 0
4 16 1 0
5 6 1 0
5 19 1 0
5 20 1 0
6 7 1 0
6 21 1 0
6 22 1 0
7 8 1 0
7 11 1 0
7 14 1 0
8 9 1 0
8 10 1 0
11 12 1 0
11 23 1 0
11 24 1 0
12 13 1 0
13 18 1 0
14 15 1 0
14 16 1 0
16 25 1 0
16 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 28 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.934196 0.185453 0.062416 0
M V30 2 C 2.190069 -0.008037 -0.048346 0 VAL=3
M V30 3 O 2.866105 0.588132 -0.901234 0
M V30 4 C 2.878445 -1.021338 0.877332 0
M V30 5 C 2.686516 -2.446372 0.288433 0
M V30 6 C 3.442026 -3.477592 1.145195 0
M V30 7 C 4.116512 -2.827053 2.369109 0
M V30 8 C 4.648469 -4.034248 3.400798 0 VAL=3
M V30 9 O 3.785294 -4.901083 3.517007 0 VAL=1
M V30 10 O 5.742322 -3.869260 3.907300 0 VAL=1
M V30 11 C 3.043631 -2.059612 3.151050 0
M V30 12 C 2.298459 -1.114084 2.270961 0 VAL=3
M V30 13 O 1.290654 -0.522639 2.629785 0
M V30 14 C 5.094415 -1.820383 1.804518 0 VAL=3
M V30 15 O 6.288328 -1.802338 1.911199 0 VAL=1
M V30 16 C 4.382873 -0.745457 0.975568 0
M V30 17 Li 1.363713 1.388057 -1.341136 0 VAL=1
M V30 18 Li 0.030547 0.062100 1.563822 0 VAL=2
M V30 19 H 3.063759 -2.441327 -0.738106 0
M V30 20 H 1.614183 -2.674124 0.249694 0
M V30 21 H 4.202788 -3.980498 0.542839 0
M V30 22 H 2.750053 -4.242622 1.509339 0
M V30 23 H 3.483544 -1.488212 3.976131 0
M V30 24 H 2.326321 -2.755982 3.602859 0
M V30 25 H 4.827551 -0.731602 -0.023260 0
M V30 26 H 4.570524 0.231919 1.428614 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 17
M V30 6 1 4 5
M V30 7 1 4 12
M V30 8 1 4 16
M V30 9 1 5 6
M V30 10 1 5 19
M V30 11 1 5 20
M V30 12 1 6 7
M V30 13 1 6 21
M V30 14 1 6 22
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 7 14
M V30 18 1 8 9
M V30 19 1 8 10
M V30 20 1 11 12
M V30 21 1 11 23
M V30 22 1 11 24
M V30 23 1 12 13
M V30 24 1 13 18
M V30 25 1 14 15
M V30 26 1 14 16
M V30 27 1 16 25
M V30 28 1 16 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -852.496962 | -51.94359 |
6b6454de090ad6a16d4a736b35bb1d0732991944bc178e63f459c7c20d63fd86 | [H]OP1(O[H])OP2(O)OP3(O)OC([H])([H])C4([H])OC([H])(N5C(NC(N([H])[H])C([H])C5[H])O[K](O3)(O1)O2[H])C([H])([H])C4([H])[H] | [XYZ]
43
K1 P3 H15 C9 N3 O12
N 9.738 3.972 -0.297
C 9.003 2.964 0.225
C 8.797 2.887 1.628
C 7.922 1.942 2.057
N 7.328 1.078 1.181
C 6.270 0.220 1.828
C 5.603 -0.841 0.960
C 6.557 -2.012 1.110
C 7.092 -1.824 2.542
C 8.625 -2.066 2.620
O 8.963 -3.352 2.163
P 9.432 -4.106 0.842
O 9.420 -5.547 1.076
O 8.875 -3.537 -0.425
O 11.150 -3.603 0.790
P 12.099 -2.909 -0.260
O 13.440 -3.453 -0.406
O 11.248 -2.759 -1.612
O 12.225 -1.357 0.268
P 11.777 0.079 0.810
O 10.321 0.280 0.823
O 12.373 0.180 2.265
O 12.598 1.018 -0.181
O 6.837 -0.475 2.877
C 7.731 1.081 -0.168
O 7.414 0.146 -0.917
N 8.516 2.083 -0.610
K 9.301 -1.297 -0.781
H 10.115 4.722 0.263
H 9.723 4.081 -1.293
H 9.290 3.542 2.337
H 7.620 1.836 3.096
H 5.541 0.952 2.226
H 5.410 -0.553 -0.070
H 4.627 -1.074 1.431
H 7.363 -1.921 0.390
H 6.072 -2.978 0.996
H 6.588 -2.477 3.274
H 8.957 -1.974 3.669
H 9.120 -1.304 2.016
H 10.343 -3.150 -1.449
H 13.316 0.255 2.511
H 12.348 1.920 -0.444[\XYZ] | [V2000]
ChemNLP 3D
43 47 0 0 0 0 0 0 0 0999 V2000
9.7378 3.9721 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0030 2.9644 0.2254 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7968 2.8871 1.6283 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9223 1.9417 2.0570 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3278 1.0780 1.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 0.2200 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 -0.8408 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5568 -2.0121 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0924 -1.8239 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6249 -2.0664 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9633 -3.3522 2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4321 -4.1063 0.8418 P 0 0 0 0 0 4 0 0 0 0 0 0
9.4200 -5.5468 1.0763 O 0 0 0 0 0 1 0 0 0 0 0 0
8.8746 -3.5370 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1496 -3.6034 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0994 -2.9091 -0.2602 P 0 0 0 0 0 4 0 0 0 0 0 0
13.4396 -3.4531 -0.4057 O 0 0 0 0 0 1 0 0 0 0 0 0
11.2482 -2.7590 -1.6122 O 0 0 0 0 0 3 0 0 0 0 0 0
12.2254 -1.3570 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7773 0.0789 0.8101 P 0 0 0 0 0 4 0 0 0 0 0 0
10.3208 0.2797 0.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3727 0.1798 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5976 1.0184 -0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8367 -0.4747 2.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7314 1.0809 -0.1680 C 0 0 0 0 0 3 0 0 0 0 0 0
7.4141 0.1458 -0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5164 2.0830 -0.6100 N 0 0 0 0 0 2 0 0 0 0 0 0
9.3009 -1.2973 -0.7812 K 0 0 0 0 0 4 0 0 0 0 0 0
10.1146 4.7222 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7230 4.0807 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2899 3.5417 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6203 1.8364 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 0.9522 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4100 -0.5533 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6271 -1.0741 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 -1.9214 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0718 -2.9777 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 -2.4773 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9572 -1.9742 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1204 -1.3041 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3434 -3.1499 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3158 0.2552 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3482 1.9197 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
2 3 1 0
2 27 1 0
3 4 1 0
3 31 1 0
4 5 1 0
4 32 1 0
5 6 1 0
5 25 1 0
6 7 1 0
6 24 1 0
6 33 1 0
7 8 1 0
7 34 1 0
7 35 1 0
8 9 1 0
8 36 1 0
8 37 1 0
9 10 1 0
9 24 1 0
9 38 1 0
10 11 1 0
10 39 1 0
10 40 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
14 28 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
18 28 1 0
18 41 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
21 28 1 0
22 42 1 0
23 43 1 0
25 26 1 0
25 27 1 0
26 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 47 0 0 0
M V30 BEGIN ATOM
M V30 1 N 9.737776 3.972147 -0.296525 0
M V30 2 C 9.002978 2.964362 0.225411 0 VAL=3
M V30 3 C 8.796819 2.887107 1.628296 0 VAL=3
M V30 4 C 7.922304 1.941687 2.057048 0 VAL=3
M V30 5 N 7.327797 1.078036 1.181254 0
M V30 6 C 6.270078 0.220042 1.828297 0
M V30 7 C 5.603069 -0.840838 0.959584 0
M V30 8 C 6.556782 -2.012106 1.110133 0
M V30 9 C 7.092426 -1.823865 2.542254 0
M V30 10 C 8.624947 -2.066425 2.619884 0
M V30 11 O 8.963345 -3.352169 2.163212 0
M V30 12 P 9.432114 -4.106288 0.841840 0 VAL=4
M V30 13 O 9.420002 -5.546798 1.076349 0 VAL=1
M V30 14 O 8.874606 -3.536997 -0.424729 0
M V30 15 O 11.149554 -3.603407 0.790218 0
M V30 16 P 12.099368 -2.909088 -0.260169 0 VAL=4
M V30 17 O 13.439558 -3.453053 -0.405746 0 VAL=1
M V30 18 O 11.248217 -2.759045 -1.612208 0 VAL=3
M V30 19 O 12.225375 -1.356973 0.267534 0
M V30 20 P 11.777294 0.078861 0.810092 0 VAL=4
M V30 21 O 10.320765 0.279732 0.822668 0
M V30 22 O 12.372716 0.179833 2.265153 0
M V30 23 O 12.597584 1.018415 -0.181190 0
M V30 24 O 6.836746 -0.474711 2.877043 0
M V30 25 C 7.731357 1.080924 -0.167957 0 VAL=3
M V30 26 O 7.414091 0.145819 -0.916948 0
M V30 27 N 8.516440 2.083038 -0.609968 0 VAL=2
M V30 28 K 9.300936 -1.297263 -0.781235 0 VAL=4
M V30 29 H 10.114593 4.722157 0.262840 0
M V30 30 H 9.722976 4.080704 -1.293280 0
M V30 31 H 9.289887 3.541724 2.336628 0
M V30 32 H 7.620340 1.836374 3.096482 0
M V30 33 H 5.540920 0.952172 2.225968 0
M V30 34 H 5.409982 -0.553264 -0.070036 0
M V30 35 H 4.627147 -1.074054 1.430760 0
M V30 36 H 7.362706 -1.921398 0.389797 0
M V30 37 H 6.071837 -2.977701 0.995906 0
M V30 38 H 6.587923 -2.477273 3.273898 0
M V30 39 H 8.957191 -1.974188 3.669131 0
M V30 40 H 9.120400 -1.304110 2.016349 0
M V30 41 H 10.343442 -3.149883 -1.448796 0
M V30 42 H 13.315813 0.255242 2.511022 0
M V30 43 H 12.348199 1.919721 -0.444165 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 2 3
M V30 5 1 2 27
M V30 6 1 3 4
M V30 7 1 3 31
M V30 8 1 4 5
M V30 9 1 4 32
M V30 10 1 5 6
M V30 11 1 5 25
M V30 12 1 6 7
M V30 13 1 6 24
M V30 14 1 6 33
M V30 15 1 7 8
M V30 16 1 7 34
M V30 17 1 7 35
M V30 18 1 8 9
M V30 19 1 8 36
M V30 20 1 8 37
M V30 21 1 9 10
M V30 22 1 9 24
M V30 23 1 9 38
M V30 24 1 10 11
M V30 25 1 10 39
M V30 26 1 10 40
M V30 27 1 11 12
M V30 28 1 12 13
M V30 29 1 12 14
M V30 30 1 12 15
M V30 31 1 14 28
M V30 32 1 15 16
M V30 33 1 16 17
M V30 34 1 16 18
M V30 35 1 16 19
M V30 36 1 18 28
M V30 37 1 18 41
M V30 38 1 19 20
M V30 39 1 20 21
M V30 40 1 20 22
M V30 41 1 20 23
M V30 42 1 21 28
M V30 43 1 22 42
M V30 44 1 23 43
M V30 45 1 25 26
M V30 46 1 25 27
M V30 47 1 26 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -3,043.629164 | -97.415055 |
64d9c1e92a7011083d943fe8a18b6f359430ef39ff959917dae6c8cbbffc7dd1 | [H]OP(O)(O[H])OP(O)(O[H])OP1(O)O[K]OC2NC(N([H])[H])C([H])C([H])N2C2([H])OC([H])(C([H])([H])O1)C([H])([H])C2([H])[H] | [XYZ]
43
K1 P3 H15 C9 N3 O12
N 8.505 5.075 1.769
C 7.875 3.907 1.574
C 7.269 3.191 2.648
C 6.518 2.116 2.326
N 6.382 1.716 1.036
C 5.468 0.528 0.862
C 5.395 -0.092 -0.527
C 6.592 -1.047 -0.544
C 6.895 -1.270 0.960
C 8.283 -0.798 1.406
O 9.273 -1.720 1.026
P 10.250 -1.871 -0.269
O 9.502 -1.771 -1.544
O 11.484 -1.043 -0.089
O 10.615 -3.472 0.004
P 11.174 -4.686 0.864
O 10.368 -5.094 2.001
O 11.342 -5.877 -0.155
O 12.663 -4.207 1.256
P 14.053 -3.378 1.424
O 15.135 -3.940 0.612
O 13.702 -1.886 1.172
O 14.315 -3.414 2.990
O 5.928 -0.507 1.675
C 7.174 2.313 0.025
O 7.286 1.803 -1.087
N 7.829 3.447 0.339
K 9.379 0.769 -1.343
H 8.611 5.467 2.684
H 8.787 5.616 0.967
H 7.382 3.511 3.676
H 5.977 1.535 3.065
H 4.491 0.856 1.240
H 5.390 0.625 -1.349
H 4.462 -0.658 -0.576
H 7.453 -0.576 -1.036
H 6.365 -1.984 -1.060
H 6.763 -2.325 1.256
H 8.290 -0.719 2.508
H 8.508 0.203 0.973
H 11.825 -5.897 -0.989
H 12.885 -1.439 0.822
H 14.870 -4.059 3.430[\XYZ] | [V2000]
ChemNLP 3D
43 45 0 0 0 0 0 0 0 0999 V2000
8.5051 5.0747 1.7686 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8753 3.9075 1.5739 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2689 3.1908 2.6482 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5183 2.1159 2.3261 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3815 1.7163 1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 0.5278 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3947 -0.0920 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 -1.0466 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8951 -1.2699 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2835 -0.7976 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2728 -1.7205 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2505 -1.8712 -0.2686 P 0 0 0 0 0 4 0 0 0 0 0 0
9.5025 -1.7714 -1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4841 -1.0432 -0.0893 O 0 0 0 0 0 1 0 0 0 0 0 0
10.6152 -3.4723 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1737 -4.6862 0.8636 P 0 0 0 0 0 4 0 0 0 0 0 0
10.3683 -5.0937 2.0006 O 0 0 0 0 0 1 0 0 0 0 0 0
11.3417 -5.8771 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6626 -4.2068 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0527 -3.3780 1.4239 P 0 0 0 0 0 4 0 0 0 0 0 0
15.1350 -3.9396 0.6119 O 0 0 0 0 0 1 0 0 0 0 0 0
13.7022 -1.8860 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3146 -3.4142 2.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 -0.5073 1.6753 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1743 2.3127 0.0248 C 0 0 0 0 0 3 0 0 0 0 0 0
7.2864 1.8034 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8292 3.4469 0.3388 N 0 0 0 0 0 2 0 0 0 0 0 0
9.3789 0.7686 -1.3433 K 0 0 0 0 0 2 0 0 0 0 0 0
8.6111 5.4673 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7871 5.6157 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3820 3.5108 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 1.5355 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 0.8565 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3901 0.6247 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4623 -0.6585 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4528 -0.5761 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3653 -1.9843 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7627 -2.3248 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 -0.7187 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5083 0.2030 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8255 -5.8971 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8846 -1.4391 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8696 -4.0588 3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
2 3 1 0
2 27 1 0
3 4 1 0
3 31 1 0
4 5 1 0
4 32 1 0
5 6 1 0
5 25 1 0
6 7 1 0
6 24 1 0
6 33 1 0
7 8 1 0
7 34 1 0
7 35 1 0
8 9 1 0
8 36 1 0
8 37 1 0
9 10 1 0
9 24 1 0
9 38 1 0
10 11 1 0
10 39 1 0
10 40 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
13 28 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
18 41 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
22 42 1 0
23 43 1 0
25 26 1 0
25 27 1 0
26 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 45 0 0 0
M V30 BEGIN ATOM
M V30 1 N 8.505065 5.074746 1.768621 0
M V30 2 C 7.875338 3.907476 1.573949 0 VAL=3
M V30 3 C 7.268925 3.190790 2.648232 0 VAL=3
M V30 4 C 6.518269 2.115882 2.326090 0 VAL=3
M V30 5 N 6.381515 1.716334 1.036072 0
M V30 6 C 5.468397 0.527796 0.862484 0
M V30 7 C 5.394664 -0.092007 -0.527210 0
M V30 8 C 6.591666 -1.046574 -0.543837 0
M V30 9 C 6.895124 -1.269925 0.959876 0
M V30 10 C 8.283481 -0.797628 1.405769 0
M V30 11 O 9.272800 -1.720490 1.025826 0
M V30 12 P 10.250461 -1.871192 -0.268571 0 VAL=4
M V30 13 O 9.502484 -1.771373 -1.543552 0
M V30 14 O 11.484103 -1.043166 -0.089259 0 VAL=1
M V30 15 O 10.615216 -3.472327 0.003753 0
M V30 16 P 11.173711 -4.686232 0.863609 0 VAL=4
M V30 17 O 10.368269 -5.093668 2.000612 0 VAL=1
M V30 18 O 11.341684 -5.877051 -0.155113 0
M V30 19 O 12.662552 -4.206761 1.255983 0
M V30 20 P 14.052658 -3.378011 1.423853 0 VAL=4
M V30 21 O 15.134971 -3.939593 0.611877 0 VAL=1
M V30 22 O 13.702187 -1.886045 1.172282 0
M V30 23 O 14.314627 -3.414219 2.989612 0
M V30 24 O 5.928138 -0.507338 1.675313 0
M V30 25 C 7.174265 2.312747 0.024829 0 VAL=3
M V30 26 O 7.286421 1.803353 -1.087018 0
M V30 27 N 7.829151 3.446900 0.338765 0 VAL=2
M V30 28 K 9.378903 0.768554 -1.343252 0 VAL=2
M V30 29 H 8.611113 5.467269 2.683681 0
M V30 30 H 8.787063 5.615693 0.966530 0
M V30 31 H 7.382014 3.510753 3.676339 0
M V30 32 H 5.977292 1.535472 3.065366 0
M V30 33 H 4.490735 0.856465 1.239929 0
M V30 34 H 5.390136 0.624660 -1.349094 0
M V30 35 H 4.462336 -0.658491 -0.576395 0
M V30 36 H 7.452838 -0.576126 -1.035611 0
M V30 37 H 6.365269 -1.984319 -1.060081 0
M V30 38 H 6.762709 -2.324768 1.255663 0
M V30 39 H 8.289836 -0.718652 2.508327 0
M V30 40 H 8.508333 0.202963 0.972536 0
M V30 41 H 11.825478 -5.897120 -0.989380 0
M V30 42 H 12.884641 -1.439083 0.821839 0
M V30 43 H 14.869601 -4.058768 3.430239 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 2 3
M V30 5 1 2 27
M V30 6 1 3 4
M V30 7 1 3 31
M V30 8 1 4 5
M V30 9 1 4 32
M V30 10 1 5 6
M V30 11 1 5 25
M V30 12 1 6 7
M V30 13 1 6 24
M V30 14 1 6 33
M V30 15 1 7 8
M V30 16 1 7 34
M V30 17 1 7 35
M V30 18 1 8 9
M V30 19 1 8 36
M V30 20 1 8 37
M V30 21 1 9 10
M V30 22 1 9 24
M V30 23 1 9 38
M V30 24 1 10 11
M V30 25 1 10 39
M V30 26 1 10 40
M V30 27 1 11 12
M V30 28 1 12 13
M V30 29 1 12 14
M V30 30 1 12 15
M V30 31 1 13 28
M V30 32 1 15 16
M V30 33 1 16 17
M V30 34 1 16 18
M V30 35 1 16 19
M V30 36 1 18 41
M V30 37 1 19 20
M V30 38 1 20 21
M V30 39 1 20 22
M V30 40 1 20 23
M V30 41 1 22 42
M V30 42 1 23 43
M V30 43 1 25 26
M V30 44 1 25 27
M V30 45 1 26 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -3,043.645281 | -97.499053 |
401d93d35593e64202c8380b98cb31f5ab95205bcf30e443d5ed07d991f8e03d | [H]OP1(O)OP(O)(O)OC([H])([H])C2([H])OC([H])(N3C([H])C([H])C(N([H])[H])NC34O[K]4OP(O[H])(O[H])O1)C([H])([H])C2([H])[H] | [XYZ]
43
K1 P3 H15 C9 N3 O12
N 10.664 2.449 2.448
C 9.559 1.803 2.051
C 9.065 0.707 2.804
C 7.970 0.058 2.334
N 7.371 0.457 1.178
C 6.203 -0.286 0.678
C 6.180 -0.502 -0.859
C 6.042 -2.005 -1.027
C 6.658 -2.539 0.270
C 8.194 -2.614 0.160
O 8.743 -3.577 1.022
P 9.464 -3.472 2.463
O 8.700 -2.696 3.450
O 10.128 -4.743 2.747
O 10.782 -2.314 1.912
P 11.903 -1.335 1.610
O 12.039 -0.165 2.469
O 13.273 -2.098 1.485
O 11.608 -0.829 0.030
P 11.633 -0.788 -1.547
O 10.304 -0.604 -2.134
O 12.692 0.297 -1.959
O 12.356 -2.136 -1.939
O 6.219 -1.578 1.237
C 7.786 1.659 0.562
O 7.151 2.062 -0.417
N 8.926 2.259 0.973
K 9.042 1.324 -1.589
H 11.309 1.996 3.076
H 11.025 3.177 1.855
H 9.555 0.374 3.709
H 7.538 -0.804 2.833
H 5.289 0.223 1.041
H 7.123 -0.161 -1.309
H 5.355 0.055 -1.315
H 6.528 -2.382 -1.918
H 4.975 -2.300 -1.068
H 6.268 -3.508 0.590
H 8.634 -1.619 0.376
H 8.463 -2.891 -0.864
H 13.538 -2.794 0.867
H 12.732 1.245 -2.068
H 12.358 -2.653 -2.741[\XYZ] | [V2000]
ChemNLP 3D
43 46 0 0 0 0 0 0 0 0999 V2000
10.6644 2.4488 2.4480 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5592 1.8028 2.0506 C 0 0 0 0 0 3 0 0 0 0 0 0
9.0649 0.7068 2.8043 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9695 0.0584 2.3338 C 0 0 0 0 0 3 0 0 0 0 0 0
7.3707 0.4567 1.1778 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2025 -0.2858 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1801 -0.5025 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 -2.0050 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6578 -2.5391 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1938 -2.6143 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7435 -3.5773 1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4644 -3.4722 2.4626 P 0 0 0 0 0 4 0 0 0 0 0 0
8.7001 -2.6962 3.4503 O 0 0 0 0 0 1 0 0 0 0 0 0
10.1276 -4.7427 2.7466 O 0 0 0 0 0 1 0 0 0 0 0 0
10.7824 -2.3140 1.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9026 -1.3346 1.6096 P 0 0 0 0 0 4 0 0 0 0 0 0
12.0389 -0.1653 2.4691 O 0 0 0 0 0 1 0 0 0 0 0 0
13.2732 -2.0983 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6084 -0.8294 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6331 -0.7879 -1.5468 P 0 0 0 0 0 4 0 0 0 0 0 0
10.3039 -0.6036 -2.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6919 0.2965 -1.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3561 -2.1361 -1.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2191 -1.5785 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7857 1.6591 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1509 2.0621 -0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9263 2.2587 0.9725 N 0 0 0 0 0 2 0 0 0 0 0 0
9.0424 1.3235 -1.5886 K 0 0 0 0 0 3 0 0 0 0 0 0
11.3092 1.9963 3.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0254 3.1766 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5552 0.3736 3.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5379 -0.8037 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 0.2226 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 -0.1610 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 0.0546 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5282 -2.3816 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 -2.3002 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 -3.5079 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6344 -1.6191 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4629 -2.8907 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5385 -2.7936 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7323 1.2454 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3583 -2.6529 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
2 3 1 0
2 27 1 0
3 4 1 0
3 31 1 0
4 5 1 0
4 32 1 0
5 6 1 0
5 25 1 0
6 7 1 0
6 24 1 0
6 33 1 0
7 8 1 0
7 34 1 0
7 35 1 0
8 9 1 0
8 36 1 0
8 37 1 0
9 10 1 0
9 24 1 0
9 38 1 0
10 11 1 0
10 39 1 0
10 40 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
18 41 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
21 28 1 0
22 42 1 0
23 43 1 0
25 26 1 0
25 27 1 0
25 28 1 0
26 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 46 0 0 0
M V30 BEGIN ATOM
M V30 1 N 10.664365 2.448810 2.448033 0
M V30 2 C 9.559158 1.802833 2.050633 0 VAL=3
M V30 3 C 9.064878 0.706759 2.804317 0 VAL=3
M V30 4 C 7.969519 0.058415 2.333758 0 VAL=3
M V30 5 N 7.370693 0.456743 1.177782 0
M V30 6 C 6.202545 -0.285816 0.678227 0
M V30 7 C 6.180125 -0.502477 -0.859411 0
M V30 8 C 6.041680 -2.004989 -1.027138 0
M V30 9 C 6.657754 -2.539061 0.269620 0
M V30 10 C 8.193819 -2.614337 0.159841 0
M V30 11 O 8.743500 -3.577268 1.022440 0
M V30 12 P 9.464441 -3.472193 2.462589 0 VAL=4
M V30 13 O 8.700070 -2.696165 3.450289 0 VAL=1
M V30 14 O 10.127605 -4.742718 2.746554 0 VAL=1
M V30 15 O 10.782382 -2.313951 1.912054 0
M V30 16 P 11.902579 -1.334555 1.609626 0 VAL=4
M V30 17 O 12.038903 -0.165277 2.469079 0 VAL=1
M V30 18 O 13.273216 -2.098257 1.485059 0
M V30 19 O 11.608389 -0.829419 0.029841 0
M V30 20 P 11.633077 -0.787874 -1.546751 0 VAL=4
M V30 21 O 10.303936 -0.603614 -2.134367 0
M V30 22 O 12.691901 0.296516 -1.958603 0
M V30 23 O 12.356093 -2.136100 -1.939272 0
M V30 24 O 6.219131 -1.578463 1.236517 0
M V30 25 C 7.785729 1.659099 0.561882 0
M V30 26 O 7.150872 2.062054 -0.416911 0
M V30 27 N 8.926312 2.258738 0.972540 0 VAL=2
M V30 28 K 9.042373 1.323545 -1.588636 0 VAL=3
M V30 29 H 11.309223 1.996346 3.075730 0
M V30 30 H 11.025354 3.176610 1.855305 0
M V30 31 H 9.555246 0.373555 3.708808 0
M V30 32 H 7.537877 -0.803663 2.833486 0
M V30 33 H 5.289419 0.222561 1.041401 0
M V30 34 H 7.122801 -0.161021 -1.309096 0
M V30 35 H 5.355165 0.054616 -1.314515 0
M V30 36 H 6.528194 -2.381638 -1.917821 0
M V30 37 H 4.974845 -2.300243 -1.068440 0
M V30 38 H 6.267790 -3.507933 0.590477 0
M V30 39 H 8.634360 -1.619052 0.375659 0
M V30 40 H 8.462861 -2.890654 -0.863992 0
M V30 41 H 13.538467 -2.793567 0.867215 0
M V30 42 H 12.732309 1.245413 -2.067886 0
M V30 43 H 12.358277 -2.652944 -2.740902 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 2 3
M V30 5 1 2 27
M V30 6 1 3 4
M V30 7 1 3 31
M V30 8 1 4 5
M V30 9 1 4 32
M V30 10 1 5 6
M V30 11 1 5 25
M V30 12 1 6 7
M V30 13 1 6 24
M V30 14 1 6 33
M V30 15 1 7 8
M V30 16 1 7 34
M V30 17 1 7 35
M V30 18 1 8 9
M V30 19 1 8 36
M V30 20 1 8 37
M V30 21 1 9 10
M V30 22 1 9 24
M V30 23 1 9 38
M V30 24 1 10 11
M V30 25 1 10 39
M V30 26 1 10 40
M V30 27 1 11 12
M V30 28 1 12 13
M V30 29 1 12 14
M V30 30 1 12 15
M V30 31 1 15 16
M V30 32 1 16 17
M V30 33 1 16 18
M V30 34 1 16 19
M V30 35 1 18 41
M V30 36 1 19 20
M V30 37 1 20 21
M V30 38 1 20 22
M V30 39 1 20 23
M V30 40 1 21 28
M V30 41 1 22 42
M V30 42 1 23 43
M V30 43 1 25 26
M V30 44 1 25 27
M V30 45 1 25 28
M V30 46 1 26 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -3,043.610371 | -97.495175 |
d15d762ad80ec19d97259cde7ce302a00108f8749c6a3f754abd44e65d67e307 | [H]C1C(O)C2C([H])C3C(O)C([H])C(C(O)O[Li])OC3C(C([H])([H])OC([H])([H])C([H])([H])[H])C2OC1C(O)O[Li] | [XYZ]
38
Li2 H10 C17 O9
C 3.210 -1.485 -0.506
C 3.172 -0.037 -0.969
O 4.370 0.632 -0.602
C 4.368 1.418 0.586
C 4.795 2.834 0.273
C 3.914 3.913 0.317
O 2.608 3.625 0.563
C 1.661 4.607 0.484
C 0.216 4.001 0.612
O -0.709 4.783 0.648
O 0.219 2.737 0.646
C 1.981 5.896 0.277
C 3.363 6.344 0.114
O 3.693 7.507 -0.012
C 4.343 5.230 0.080
C 5.682 5.449 -0.240
C 6.571 4.387 -0.388
C 7.975 4.595 -0.829
O 8.463 5.701 -0.958
C 8.679 3.347 -1.118
C 8.128 2.139 -0.905
C 8.720 0.733 -1.297
O 7.826 -0.153 -1.359
O 9.912 0.666 -1.509
O 6.882 2.002 -0.373
C 6.101 3.085 -0.155
Li 1.642 1.836 0.620
Li 6.224 0.181 -0.862
H 2.361 -2.040 -0.907
H 3.193 -1.545 0.583
H 4.133 -1.950 -0.872
H 2.298 0.500 -0.525
H 3.099 0.018 -2.062
H 5.059 0.974 1.319
H 3.355 1.414 1.032
H 1.188 6.634 0.207
H 6.028 6.462 -0.420
H 9.672 3.409 -1.551[\XYZ] | [V2000]
ChemNLP 3D
38 40 0 0 0 0 0 0 0 0999 V2000
3.2100 -1.4853 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 -0.0373 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 0.6321 -0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 1.4176 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 2.8344 0.2730 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9135 3.9134 0.3169 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6081 3.6247 0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6613 4.6069 0.4838 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2155 4.0011 0.6116 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7088 4.7834 0.6480 O 0 0 0 0 0 1 0 0 0 0 0 0
0.2191 2.7373 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 5.8957 0.2770 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3633 6.3445 0.1136 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6928 7.5065 -0.0122 O 0 0 0 0 0 1 0 0 0 0 0 0
4.3427 5.2300 0.0796 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6817 5.4490 -0.2399 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5707 4.3875 -0.3882 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9752 4.5951 -0.8288 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4632 5.7006 -0.9576 O 0 0 0 0 0 1 0 0 0 0 0 0
8.6792 3.3469 -1.1183 C 0 0 0 0 0 3 0 0 0 0 0 0
8.1282 2.1393 -0.9048 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7198 0.7329 -1.2975 C 0 0 0 0 0 3 0 0 0 0 0 0
7.8261 -0.1533 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9123 0.6665 -1.5090 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8816 2.0023 -0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1009 3.0848 -0.1549 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6419 1.8358 0.6196 Li 0 0 0 0 0 1 0 0 0 0 0 0
6.2242 0.1809 -0.8622 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.3614 -2.0405 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -1.5449 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -1.9495 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 0.5004 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 0.0183 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 0.9739 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 1.4137 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 6.6341 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0278 6.4621 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6717 3.4090 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
2 32 1 0
2 33 1 0
3 4 1 0
4 5 1 0
4 34 1 0
4 35 1 0
5 6 1 0
5 26 1 0
6 7 1 0
6 15 1 0
7 8 1 0
8 9 1 0
8 12 1 0
9 10 1 0
9 11 1 0
11 27 1 0
12 13 1 0
12 36 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 26 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 38 1 0
21 22 1 0
21 25 1 0
22 23 1 0
22 24 1 0
23 28 1 0
25 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.209966 -1.485337 -0.506292 0
M V30 2 C 3.171605 -0.037349 -0.969217 0
M V30 3 O 4.369970 0.632064 -0.602417 0
M V30 4 C 4.367751 1.417558 0.585833 0
M V30 5 C 4.795271 2.834443 0.273007 0 VAL=3
M V30 6 C 3.913549 3.913358 0.316886 0 VAL=3
M V30 7 O 2.608098 3.624658 0.562713 0
M V30 8 C 1.661277 4.606873 0.483824 0 VAL=3
M V30 9 C 0.215502 4.001121 0.611603 0 VAL=3
M V30 10 O -0.708838 4.783414 0.647984 0 VAL=1
M V30 11 O 0.219057 2.737270 0.646383 0
M V30 12 C 1.981052 5.895668 0.277044 0 VAL=3
M V30 13 C 3.363297 6.344457 0.113650 0 VAL=3
M V30 14 O 3.692768 7.506547 -0.012162 0 VAL=1
M V30 15 C 4.342745 5.229993 0.079594 0 VAL=3
M V30 16 C 5.681739 5.449042 -0.239857 0 VAL=3
M V30 17 C 6.570732 4.387478 -0.388154 0 VAL=3
M V30 18 C 7.975172 4.595058 -0.828761 0 VAL=3
M V30 19 O 8.463209 5.700615 -0.957639 0 VAL=1
M V30 20 C 8.679166 3.346914 -1.118271 0 VAL=3
M V30 21 C 8.128235 2.139301 -0.904780 0 VAL=3
M V30 22 C 8.719831 0.732895 -1.297500 0 VAL=3
M V30 23 O 7.826099 -0.153326 -1.358665 0
M V30 24 O 9.912338 0.666462 -1.509008 0 VAL=1
M V30 25 O 6.881640 2.002338 -0.372826 0
M V30 26 C 6.100919 3.084814 -0.154865 0 VAL=3
M V30 27 Li 1.641893 1.835835 0.619606 0 VAL=1
M V30 28 Li 6.224219 0.180881 -0.862162 0 VAL=1
M V30 29 H 2.361351 -2.040473 -0.907447 0
M V30 30 H 3.193474 -1.544874 0.582614 0
M V30 31 H 4.133386 -1.949527 -0.872136 0
M V30 32 H 2.297736 0.500390 -0.524701 0
M V30 33 H 3.098606 0.018264 -2.062016 0
M V30 34 H 5.058902 0.973943 1.319377 0
M V30 35 H 3.354560 1.413714 1.031920 0
M V30 36 H 1.187775 6.634105 0.206581 0
M V30 37 H 6.027757 6.462104 -0.419528 0
M V30 38 H 9.671691 3.409009 -1.550616 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 2 32
M V30 7 1 2 33
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 34
M V30 11 1 4 35
M V30 12 1 5 6
M V30 13 1 5 26
M V30 14 1 6 7
M V30 15 1 6 15
M V30 16 1 7 8
M V30 17 1 8 9
M V30 18 1 8 12
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 11 27
M V30 22 1 12 13
M V30 23 1 12 36
M V30 24 1 13 14
M V30 25 1 13 15
M V30 26 1 15 16
M V30 27 1 16 17
M V30 28 1 16 37
M V30 29 1 17 18
M V30 30 1 17 26
M V30 31 1 18 19
M V30 32 1 18 20
M V30 33 1 20 21
M V30 34 1 20 38
M V30 35 1 21 22
M V30 36 1 21 25
M V30 37 1 22 23
M V30 38 1 22 24
M V30 39 1 23 28
M V30 40 1 25 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,346.166158 | -80.588764 |
14a7897b0fca13a6c77860f428d35567e82a607e7d5332f53c36d35c35ef090e | [H]C1C(O)C2C([H])C3C(O)C([H])C(C(O[Li])O[Li])OC3C(C([H])([H])OC([H])([H])C([H])([H])[H])C2OC1C(O)O | [XYZ]
38
Li2 H10 C17 O9
C 2.304 0.170 -1.791
C 3.761 0.161 -1.370
O 3.790 0.482 0.029
C 5.023 1.022 0.488
C 5.215 2.475 0.081
C 4.197 3.427 0.169
O 2.943 3.001 0.542
C 1.922 3.879 0.633
C 0.595 3.169 0.928
O -0.404 3.927 1.052
O 0.617 1.941 0.970
C 2.059 5.195 0.409
C 3.338 5.784 0.006
O 3.486 6.965 -0.229
C 4.416 4.789 -0.124
C 5.684 5.178 -0.549
C 6.714 4.259 -0.681
C 8.051 4.681 -1.180
O 8.281 5.843 -1.479
C 8.986 3.587 -1.283
C 8.673 2.317 -0.936
C 9.731 1.083 -1.061
O 9.300 0.002 -0.688
O 10.800 1.465 -1.529
O 7.450 1.994 -0.460
C 6.475 2.911 -0.358
Li 2.141 1.148 0.555
Li -1.540 5.119 0.993
H 2.209 0.112 -2.875
H 1.852 1.107 -1.429
H 1.776 -0.676 -1.344
H 4.325 0.920 -1.926
H 4.224 -0.822 -1.539
H 5.864 0.422 0.112
H 5.001 0.942 1.585
H 1.203 5.860 0.496
H 5.866 6.221 -0.792
H 9.986 3.789 -1.659[\XYZ] | [V2000]
ChemNLP 3D
38 40 0 0 0 0 0 0 0 0999 V2000
2.3042 0.1704 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 0.1608 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 0.4819 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 1.0219 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2146 2.4750 0.0805 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1973 3.4266 0.1689 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9434 3.0010 0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 3.8793 0.6334 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5954 3.1687 0.9275 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4037 3.9269 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 1.9411 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 5.1949 0.4092 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3381 5.7838 0.0062 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4864 6.9655 -0.2289 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4159 4.7889 -0.1241 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6837 5.1784 -0.5494 C 0 0 0 0 0 3 0 0 0 0 0 0
6.7135 4.2586 -0.6808 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0510 4.6812 -1.1804 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2813 5.8428 -1.4794 O 0 0 0 0 0 1 0 0 0 0 0 0
8.9856 3.5868 -1.2827 C 0 0 0 0 0 3 0 0 0 0 0 0
8.6730 2.3169 -0.9358 C 0 0 0 0 0 3 0 0 0 0 0 0
9.7309 1.0832 -1.0614 C 0 0 0 0 0 3 0 0 0 0 0 0
9.3003 0.0016 -0.6885 O 0 0 0 0 0 1 0 0 0 0 0 0
10.7999 1.4649 -1.5294 O 0 0 0 0 0 1 0 0 0 0 0 0
7.4499 1.9938 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 2.9107 -0.3576 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1405 1.1484 0.5548 Li 0 0 0 0 0 1 0 0 0 0 0 0
-1.5400 5.1192 0.9930 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.2085 0.1124 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 1.1066 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -0.6765 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 0.9198 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 -0.8219 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8640 0.4215 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 0.9422 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 5.8595 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8662 6.2207 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9860 3.7885 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
2 32 1 0
2 33 1 0
3 4 1 0
4 5 1 0
4 34 1 0
4 35 1 0
5 6 1 0
5 26 1 0
6 7 1 0
6 15 1 0
7 8 1 0
8 9 1 0
8 12 1 0
9 10 1 0
9 11 1 0
10 28 1 0
11 27 1 0
12 13 1 0
12 36 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 26 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 38 1 0
21 22 1 0
21 25 1 0
22 23 1 0
22 24 1 0
25 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.304194 0.170448 -1.790691 0
M V30 2 C 3.760812 0.160838 -1.369946 0
M V30 3 O 3.790196 0.481883 0.028585 0
M V30 4 C 5.022625 1.021897 0.488199 0
M V30 5 C 5.214622 2.475040 0.080538 0 VAL=3
M V30 6 C 4.197261 3.426614 0.168851 0 VAL=3
M V30 7 O 2.943405 3.000974 0.542051 0
M V30 8 C 1.922234 3.879265 0.633429 0 VAL=3
M V30 9 C 0.595448 3.168701 0.927504 0 VAL=3
M V30 10 O -0.403690 3.926902 1.051827 0
M V30 11 O 0.616896 1.941050 0.970115 0
M V30 12 C 2.059352 5.194853 0.409185 0 VAL=3
M V30 13 C 3.338129 5.783760 0.006227 0 VAL=3
M V30 14 O 3.486418 6.965459 -0.228870 0 VAL=1
M V30 15 C 4.415864 4.788895 -0.124105 0 VAL=3
M V30 16 C 5.683717 5.178382 -0.549415 0 VAL=3
M V30 17 C 6.713549 4.258609 -0.680849 0 VAL=3
M V30 18 C 8.051037 4.681193 -1.180418 0 VAL=3
M V30 19 O 8.281300 5.842792 -1.479430 0 VAL=1
M V30 20 C 8.985563 3.586798 -1.282651 0 VAL=3
M V30 21 C 8.673032 2.316908 -0.935794 0 VAL=3
M V30 22 C 9.730908 1.083162 -1.061447 0 VAL=3
M V30 23 O 9.300324 0.001647 -0.688457 0 VAL=1
M V30 24 O 10.799884 1.464889 -1.529379 0 VAL=1
M V30 25 O 7.449947 1.993819 -0.459646 0
M V30 26 C 6.474697 2.910726 -0.357648 0 VAL=3
M V30 27 Li 2.140513 1.148370 0.554818 0 VAL=1
M V30 28 Li -1.539974 5.119170 0.992967 0 VAL=1
M V30 29 H 2.208526 0.112396 -2.875135 0
M V30 30 H 1.852246 1.106568 -1.428701 0
M V30 31 H 1.775529 -0.676478 -1.343976 0
M V30 32 H 4.324826 0.919759 -1.926151 0
M V30 33 H 4.224364 -0.821941 -1.539103 0
M V30 34 H 5.864031 0.421539 0.111709 0
M V30 35 H 5.000789 0.942177 1.584571 0
M V30 36 H 1.203276 5.859526 0.495569 0
M V30 37 H 5.866245 6.220652 -0.792264 0
M V30 38 H 9.985957 3.788519 -1.659024 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 2 32
M V30 7 1 2 33
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 34
M V30 11 1 4 35
M V30 12 1 5 6
M V30 13 1 5 26
M V30 14 1 6 7
M V30 15 1 6 15
M V30 16 1 7 8
M V30 17 1 8 9
M V30 18 1 8 12
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 10 28
M V30 22 1 11 27
M V30 23 1 12 13
M V30 24 1 12 36
M V30 25 1 13 14
M V30 26 1 13 15
M V30 27 1 15 16
M V30 28 1 16 17
M V30 29 1 16 37
M V30 30 1 17 18
M V30 31 1 17 26
M V30 32 1 18 19
M V30 33 1 18 20
M V30 34 1 20 21
M V30 35 1 20 38
M V30 36 1 21 22
M V30 37 1 21 25
M V30 38 1 22 23
M V30 39 1 22 24
M V30 40 1 25 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,346.142682 | -80.506406 |
e9485d471fe48ba684eb5bb15086a839a2e2dc002b86bbb9c3aea9a591f01ffc | [H]C1C(O)C2C([H])C3C(O)C([H])C(C(O)O[Li])OC3C(C([H])([H])OC([H])([H])C([H])([H])[H])C2OC1C(O)O.[Li] | [XYZ]
38
Li2 H10 C17 O9
C 4.645 -0.600 -1.435
C 3.824 0.672 -1.310
O 3.478 0.976 0.057
C 4.590 1.416 0.861
C 5.027 2.809 0.473
C 4.133 3.865 0.589
O 2.891 3.533 1.052
C 1.832 4.337 0.727
C 0.547 3.485 0.616
O -0.540 4.001 0.608
O 0.837 2.231 0.461
C 2.019 5.614 0.366
C 3.368 6.203 0.246
O 3.572 7.392 0.139
C 4.433 5.173 0.187
C 5.707 5.414 -0.335
C 6.624 4.379 -0.503
C 7.943 4.603 -1.159
O 8.337 5.725 -1.433
C 8.648 3.372 -1.458
C 8.201 2.157 -1.071
C 8.829 0.730 -1.512
O 8.057 -0.208 -1.347
O 9.958 0.828 -1.977
O 7.065 2.025 -0.348
C 6.268 3.073 -0.117
Li 2.341 1.749 1.419
Li 1.374 1.018 -0.661
H 4.659 -0.916 -2.477
H 4.204 -1.398 -0.832
H 5.676 -0.434 -1.116
H 2.836 0.557 -1.814
H 4.353 1.531 -1.751
H 5.417 0.700 0.794
H 4.188 1.423 1.897
H 1.168 6.239 0.123
H 5.976 6.416 -0.655
H 9.567 3.432 -2.031[\XYZ] | [V2000]
ChemNLP 3D
38 39 0 0 0 0 0 0 0 0999 V2000
4.6446 -0.6004 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 0.6723 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 0.9762 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 1.4160 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0272 2.8087 0.4734 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1329 3.8646 0.5893 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8913 3.5332 1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8322 4.3369 0.7271 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5472 3.4852 0.6164 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5402 4.0005 0.6084 O 0 0 0 0 0 1 0 0 0 0 0 0
0.8369 2.2310 0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 5.6145 0.3664 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3679 6.2028 0.2457 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5717 7.3917 0.1392 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4335 5.1732 0.1869 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7068 5.4139 -0.3353 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6236 4.3789 -0.5034 C 0 0 0 0 0 3 0 0 0 0 0 0
7.9435 4.6034 -1.1590 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3370 5.7249 -1.4326 O 0 0 0 0 0 1 0 0 0 0 0 0
8.6482 3.3719 -1.4585 C 0 0 0 0 0 3 0 0 0 0 0 0
8.2015 2.1573 -1.0709 C 0 0 0 0 0 3 0 0 0 0 0 0
8.8293 0.7303 -1.5122 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0565 -0.2076 -1.3472 O 0 0 0 0 0 1 0 0 0 0 0 0
9.9582 0.8285 -1.9767 O 0 0 0 0 0 1 0 0 0 0 0 0
7.0649 2.0254 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2677 3.0730 -0.1170 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3413 1.7489 1.4186 Li 0 0 0 0 0 15 0 0 0 0 0 0
1.3736 1.0179 -0.6610 Li 0 0 0 0 0 1 0 0 0 0 0 0
4.6587 -0.9157 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 -1.3978 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 -0.4344 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8362 0.5573 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 1.5305 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4169 0.7000 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 1.4231 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 6.2387 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 6.4164 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5667 3.4321 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
2 32 1 0
2 33 1 0
3 4 1 0
4 5 1 0
4 34 1 0
4 35 1 0
5 6 1 0
5 26 1 0
6 7 1 0
6 15 1 0
7 8 1 0
8 9 1 0
8 12 1 0
9 10 1 0
9 11 1 0
11 28 1 0
12 13 1 0
12 36 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 26 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 38 1 0
21 22 1 0
21 25 1 0
22 23 1 0
22 24 1 0
25 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.644574 -0.600409 -1.435108 0
M V30 2 C 3.824041 0.672284 -1.309948 0
M V30 3 O 3.478331 0.976217 0.056808 0
M V30 4 C 4.589606 1.415954 0.861409 0
M V30 5 C 5.027219 2.808672 0.473404 0 VAL=3
M V30 6 C 4.132865 3.864636 0.589322 0 VAL=3
M V30 7 O 2.891321 3.533176 1.051508 0
M V30 8 C 1.832176 4.336936 0.727143 0 VAL=3
M V30 9 C 0.547192 3.485240 0.616409 0 VAL=3
M V30 10 O -0.540192 4.000541 0.608379 0 VAL=1
M V30 11 O 0.836912 2.230971 0.460818 0
M V30 12 C 2.019046 5.614468 0.366355 0 VAL=3
M V30 13 C 3.367904 6.202786 0.245716 0 VAL=3
M V30 14 O 3.571722 7.391745 0.139204 0 VAL=1
M V30 15 C 4.433484 5.173246 0.186877 0 VAL=3
M V30 16 C 5.706784 5.413888 -0.335291 0 VAL=3
M V30 17 C 6.623622 4.378891 -0.503358 0 VAL=3
M V30 18 C 7.943496 4.603438 -1.159012 0 VAL=3
M V30 19 O 8.336990 5.724943 -1.432574 0 VAL=1
M V30 20 C 8.648202 3.371856 -1.458454 0 VAL=3
M V30 21 C 8.201463 2.157284 -1.070926 0 VAL=3
M V30 22 C 8.829323 0.730335 -1.512169 0 VAL=3
M V30 23 O 8.056549 -0.207593 -1.347224 0 VAL=1
M V30 24 O 9.958186 0.828464 -1.976679 0 VAL=1
M V30 25 O 7.064893 2.025372 -0.347730 0
M V30 26 C 6.267704 3.072967 -0.116998 0 VAL=3
M V30 27 Li 2.341287 1.748877 1.418634 0 VAL=-1
M V30 28 Li 1.373562 1.017858 -0.660963 0 VAL=1
M V30 29 H 4.658736 -0.915748 -2.477345 0
M V30 30 H 4.204059 -1.397840 -0.832185 0
M V30 31 H 5.676208 -0.434393 -1.115835 0
M V30 32 H 2.836160 0.557327 -1.813717 0
M V30 33 H 4.352898 1.530533 -1.751324 0
M V30 34 H 5.416948 0.699972 0.793604 0
M V30 35 H 4.188338 1.423059 1.896969 0
M V30 36 H 1.167792 6.238675 0.123260 0
M V30 37 H 5.975869 6.416379 -0.655147 0
M V30 38 H 9.566689 3.432137 -2.030558 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 2 32
M V30 7 1 2 33
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 34
M V30 11 1 4 35
M V30 12 1 5 6
M V30 13 1 5 26
M V30 14 1 6 7
M V30 15 1 6 15
M V30 16 1 7 8
M V30 17 1 8 9
M V30 18 1 8 12
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 11 28
M V30 22 1 12 13
M V30 23 1 12 36
M V30 24 1 13 14
M V30 25 1 13 15
M V30 26 1 15 16
M V30 27 1 16 17
M V30 28 1 16 37
M V30 29 1 17 18
M V30 30 1 17 26
M V30 31 1 18 19
M V30 32 1 18 20
M V30 33 1 20 21
M V30 34 1 20 38
M V30 35 1 21 22
M V30 36 1 21 25
M V30 37 1 22 23
M V30 38 1 22 24
M V30 39 1 25 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,346.11587 | -80.569604 |
8eb355ed9903ee8791d29416aa7b5d3d9117dae8d357a337edb769f9ea69479c | [H]C1C(O)C2C([H])C3C(O)C([H])C(C(O)O[Li])OC3C(C([H])([H])OC([H])([H])C([H])([H])[H])C2OC1C(O)O.[Li] | [XYZ]
38
Li2 H10 C17 O9
C 2.562 0.110 -2.297
C 3.471 1.148 -1.656
O 3.396 1.003 -0.223
C 4.618 1.281 0.474
C 5.065 2.703 0.246
C 4.180 3.750 0.448
O 2.973 3.422 1.007
C 1.893 4.228 0.753
C 0.593 3.394 0.840
O -0.494 3.907 0.814
O 0.851 2.126 0.868
C 2.037 5.498 0.349
C 3.372 6.088 0.121
O 3.549 7.273 -0.059
C 4.453 5.072 0.062
C 5.711 5.339 -0.478
C 6.660 4.333 -0.629
C 8.001 4.613 -1.204
O 8.322 5.746 -1.519
C 8.827 3.434 -1.345
C 8.410 2.201 -0.985
C 9.304 0.837 -1.076
O 8.729 -0.151 -0.646
O 10.413 1.040 -1.561
O 7.175 1.998 -0.470
C 6.323 3.012 -0.291
Li 2.428 1.797 1.728
Li 1.187 0.772 -0.137
H 2.391 0.355 -3.353
H 1.580 0.134 -1.768
H 2.984 -0.897 -2.229
H 3.130 2.162 -1.927
H 4.508 1.037 -1.981
H 5.398 0.569 0.146
H 4.387 1.080 1.533
H 1.168 6.114 0.141
H 5.956 6.351 -0.803
H 9.825 3.551 -1.752[\XYZ] | [V2000]
ChemNLP 3D
38 39 0 0 0 0 0 0 0 0999 V2000
2.5618 0.1102 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 1.1484 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3957 1.0030 -0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 1.2808 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 2.7028 0.2464 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1802 3.7505 0.4484 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9727 3.4225 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 4.2281 0.7535 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5932 3.3940 0.8397 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4942 3.9071 0.8140 O 0 0 0 0 0 1 0 0 0 0 0 0
0.8509 2.1257 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 5.4976 0.3492 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3718 6.0876 0.1206 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5489 7.2725 -0.0590 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4530 5.0723 0.0623 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7108 5.3394 -0.4777 C 0 0 0 0 0 3 0 0 0 0 0 0
6.6596 4.3326 -0.6287 C 0 0 0 0 0 3 0 0 0 0 0 0
8.0014 4.6128 -1.2040 C 0 0 0 0 0 3 0 0 0 0 0 0
8.3224 5.7460 -1.5186 O 0 0 0 0 0 1 0 0 0 0 0 0
8.8273 3.4341 -1.3452 C 0 0 0 0 0 3 0 0 0 0 0 0
8.4098 2.2015 -0.9853 C 0 0 0 0 0 3 0 0 0 0 0 0
9.3043 0.8366 -1.0760 C 0 0 0 0 0 3 0 0 0 0 0 0
8.7286 -0.1512 -0.6459 O 0 0 0 0 0 1 0 0 0 0 0 0
10.4130 1.0402 -1.5612 O 0 0 0 0 0 1 0 0 0 0 0 0
7.1746 1.9975 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 3.0117 -0.2913 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4281 1.7970 1.7283 Li 0 0 0 0 0 15 0 0 0 0 0 0
1.1870 0.7717 -0.1370 Li 0 0 0 0 0 1 0 0 0 0 0 0
2.3909 0.3550 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 0.1340 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 -0.8969 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 2.1621 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 1.0368 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 0.5686 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3866 1.0801 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 6.1136 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9560 6.3507 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8255 3.5508 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 29 1 0
1 30 1 0
1 31 1 0
2 3 1 0
2 32 1 0
2 33 1 0
3 4 1 0
4 5 1 0
4 34 1 0
4 35 1 0
5 6 1 0
5 26 1 0
6 7 1 0
6 15 1 0
7 8 1 0
8 9 1 0
8 12 1 0
9 10 1 0
9 11 1 0
11 28 1 0
12 13 1 0
12 36 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 37 1 0
17 18 1 0
17 26 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 38 1 0
21 22 1 0
21 25 1 0
22 23 1 0
22 24 1 0
25 26 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.561823 0.110188 -2.297470 0
M V30 2 C 3.471394 1.148384 -1.655690 0
M V30 3 O 3.395709 1.003004 -0.222740 0
M V30 4 C 4.617655 1.280824 0.473520 0
M V30 5 C 5.064799 2.702847 0.246412 0 VAL=3
M V30 6 C 4.180248 3.750497 0.448417 0 VAL=3
M V30 7 O 2.972741 3.422484 1.007298 0
M V30 8 C 1.892662 4.228094 0.753465 0 VAL=3
M V30 9 C 0.593216 3.393986 0.839672 0 VAL=3
M V30 10 O -0.494175 3.907079 0.814027 0 VAL=1
M V30 11 O 0.850911 2.125682 0.867927 0
M V30 12 C 2.037012 5.497575 0.349171 0 VAL=3
M V30 13 C 3.371809 6.087595 0.120626 0 VAL=3
M V30 14 O 3.548867 7.272542 -0.059012 0 VAL=1
M V30 15 C 4.453025 5.072347 0.062254 0 VAL=3
M V30 16 C 5.710832 5.339357 -0.477666 0 VAL=3
M V30 17 C 6.659636 4.332572 -0.628729 0 VAL=3
M V30 18 C 8.001418 4.612801 -1.204050 0 VAL=3
M V30 19 O 8.322442 5.746024 -1.518584 0 VAL=1
M V30 20 C 8.827307 3.434124 -1.345206 0 VAL=3
M V30 21 C 8.409818 2.201458 -0.985304 0 VAL=3
M V30 22 C 9.304271 0.836594 -1.075967 0 VAL=3
M V30 23 O 8.728567 -0.151178 -0.645875 0 VAL=1
M V30 24 O 10.413038 1.040217 -1.561205 0 VAL=1
M V30 25 O 7.174643 1.997504 -0.469766 0
M V30 26 C 6.323443 3.011724 -0.291265 0 VAL=3
M V30 27 Li 2.428104 1.797019 1.728281 0 VAL=-1
M V30 28 Li 1.187047 0.771702 -0.136986 0 VAL=1
M V30 29 H 2.390890 0.355016 -3.352990 0
M V30 30 H 1.580026 0.134018 -1.767558 0
M V30 31 H 2.984367 -0.896854 -2.228973 0
M V30 32 H 3.129966 2.162100 -1.926803 0
M V30 33 H 4.508422 1.036775 -1.981220 0
M V30 34 H 5.397607 0.568572 0.145579 0
M V30 35 H 4.386559 1.080109 1.532519 0
M V30 36 H 1.167902 6.113616 0.140839 0
M V30 37 H 5.956018 6.350697 -0.802907 0
M V30 38 H 9.825459 3.550817 -1.751747 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 29
M V30 3 1 1 30
M V30 4 1 1 31
M V30 5 1 2 3
M V30 6 1 2 32
M V30 7 1 2 33
M V30 8 1 3 4
M V30 9 1 4 5
M V30 10 1 4 34
M V30 11 1 4 35
M V30 12 1 5 6
M V30 13 1 5 26
M V30 14 1 6 7
M V30 15 1 6 15
M V30 16 1 7 8
M V30 17 1 8 9
M V30 18 1 8 12
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 11 28
M V30 22 1 12 13
M V30 23 1 12 36
M V30 24 1 13 14
M V30 25 1 13 15
M V30 26 1 15 16
M V30 27 1 16 17
M V30 28 1 16 37
M V30 29 1 17 18
M V30 30 1 17 26
M V30 31 1 18 19
M V30 32 1 18 20
M V30 33 1 20 21
M V30 34 1 20 38
M V30 35 1 21 22
M V30 36 1 21 25
M V30 37 1 22 23
M V30 38 1 22 24
M V30 39 1 25 26
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,346.103388 | -80.554125 |
a9cced01ddf152e22744fcafca47ff4b1b4e53b32eb2f261679eaada83c9813d | [H]N1C([H])([H])C([H])([H])C(N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[K]2OP3(O)O2[K]S3C([H])([H])C1([H])[H] | [XYZ]
38
K2 P1 H19 C9 S1 N2 O4
C 5.221 0.437 0.965
C 4.018 0.193 0.052
C 2.824 -0.168 0.937
C 3.685 1.407 -0.811
N 4.388 -0.940 -0.829
C 3.555 -1.842 -1.387
O 2.338 -1.836 -1.286
C 4.280 -2.979 -2.096
C 4.716 -3.998 -1.034
N 3.535 -4.637 -0.420
C 3.631 -4.691 1.044
C 2.429 -5.441 1.626
S 2.343 -5.234 3.421
P 1.142 -3.363 3.617
O 2.219 -2.311 3.274
O 0.031 -3.482 2.593
O 0.794 -3.404 5.091
K 1.554 -2.718 0.828
K 3.415 -3.311 5.226
H 5.463 -0.471 1.515
H 4.995 1.228 1.682
H 6.105 0.744 0.393
H 2.700 0.598 1.701
H 3.014 -1.130 1.424
H 1.888 -0.242 0.358
H 3.358 2.234 -0.173
H 2.879 1.164 -1.498
H 4.546 1.734 -1.379
H 5.361 -0.982 -1.093
H 5.158 -2.618 -2.638
H 3.590 -3.459 -2.799
H 5.303 -3.479 -0.254
H 5.363 -4.756 -1.486
H 3.486 -5.599 -0.765
H 3.612 -3.649 1.425
H 4.559 -5.172 1.373
H 2.522 -6.513 1.421
H 1.498 -5.071 1.175[\XYZ] | [V2000]
ChemNLP 3D
38 40 0 0 0 0 0 0 0 0999 V2000
5.2213 0.4366 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 0.1931 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 -0.1677 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 1.4065 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 -0.9398 -0.8286 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 -1.8424 -1.3873 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3382 -1.8363 -1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 -2.9792 -2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7165 -3.9982 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 -4.6371 -0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 -4.6915 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 -5.4406 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3431 -5.2336 3.4214 S 0 0 0 0 0 3 0 0 0 0 0 0
1.1424 -3.3633 3.6169 P 0 0 0 0 0 4 0 0 0 0 0 0
2.2191 -2.3107 3.2736 O 0 0 0 0 0 3 0 0 0 0 0 0
0.0307 -3.4818 2.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -3.4037 5.0910 O 0 0 0 0 0 1 0 0 0 0 0 0
1.5541 -2.7181 0.8282 K 0 0 0 0 0 3 0 0 0 0 0 0
3.4154 -3.3112 5.2258 K 0 0 0 0 0 2 0 0 0 0 0 0
5.4630 -0.4713 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 1.2279 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1051 0.7440 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.5984 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 -1.1302 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 -0.2417 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 2.2339 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 1.1640 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 1.7342 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3612 -0.9819 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1580 -2.6176 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 -3.4589 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 -3.4786 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 -4.7563 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -5.5992 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 -3.6491 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 -5.1719 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 -6.5134 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -5.0711 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 20 1 0
1 21 1 0
1 22 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 23 1 0
3 24 1 0
3 25 1 0
4 26 1 0
4 27 1 0
4 28 1 0
5 6 1 0
5 29 1 0
6 7 1 0
6 8 1 0
7 18 1 0
8 9 1 0
8 30 1 0
8 31 1 0
9 10 1 0
9 32 1 0
9 33 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
11 36 1 0
12 13 1 0
12 37 1 0
12 38 1 0
13 14 1 0
13 19 1 0
14 15 1 0
14 16 1 0
14 17 1 0
15 18 1 0
15 19 1 0
16 18 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.221299 0.436649 0.965042 0
M V30 2 C 4.018393 0.193066 0.052151 0
M V30 3 C 2.824387 -0.167731 0.936728 0
M V30 4 C 3.685406 1.406522 -0.811024 0
M V30 5 N 4.388169 -0.939847 -0.828621 0
M V30 6 C 3.554659 -1.842418 -1.387260 0 VAL=3
M V30 7 O 2.338201 -1.836300 -1.286482 0
M V30 8 C 4.279590 -2.979184 -2.096374 0
M V30 9 C 4.716493 -3.998199 -1.034298 0
M V30 10 N 3.534658 -4.637114 -0.420227 0
M V30 11 C 3.630804 -4.691467 1.044293 0
M V30 12 C 2.429446 -5.440604 1.625651 0
M V30 13 S 2.343103 -5.233596 3.421390 0 VAL=3
M V30 14 P 1.142355 -3.363286 3.616930 0 VAL=4
M V30 15 O 2.219077 -2.310698 3.273646 0 VAL=3
M V30 16 O 0.030675 -3.481779 2.592979 0
M V30 17 O 0.794150 -3.403717 5.091046 0 VAL=1
M V30 18 K 1.554061 -2.718093 0.828162 0 VAL=3
M V30 19 K 3.415423 -3.311201 5.225754 0 VAL=2
M V30 20 H 5.462988 -0.471280 1.514957 0
M V30 21 H 4.995384 1.227880 1.681612 0
M V30 22 H 6.105083 0.743989 0.393014 0
M V30 23 H 2.699655 0.598394 1.700773 0
M V30 24 H 3.014219 -1.130221 1.424417 0
M V30 25 H 1.888402 -0.241716 0.358123 0
M V30 26 H 3.357991 2.233947 -0.173149 0
M V30 27 H 2.879438 1.164030 -1.498127 0
M V30 28 H 4.545796 1.734153 -1.378735 0
M V30 29 H 5.361188 -0.981885 -1.092734 0
M V30 30 H 5.157983 -2.617601 -2.638171 0
M V30 31 H 3.589625 -3.458865 -2.799062 0
M V30 32 H 5.302591 -3.478572 -0.254341 0
M V30 33 H 5.362734 -4.756315 -1.486205 0
M V30 34 H 3.486294 -5.599153 -0.765044 0
M V30 35 H 3.611587 -3.649055 1.424774 0
M V30 36 H 4.559204 -5.171929 1.373474 0
M V30 37 H 2.521545 -6.513449 1.421494 0
M V30 38 H 1.498344 -5.071056 1.174747 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 20
M V30 3 1 1 21
M V30 4 1 1 22
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 2 5
M V30 8 1 3 23
M V30 9 1 3 24
M V30 10 1 3 25
M V30 11 1 4 26
M V30 12 1 4 27
M V30 13 1 4 28
M V30 14 1 5 6
M V30 15 1 5 29
M V30 16 1 6 7
M V30 17 1 6 8
M V30 18 1 7 18
M V30 19 1 8 9
M V30 20 1 8 30
M V30 21 1 8 31
M V30 22 1 9 10
M V30 23 1 9 32
M V30 24 1 9 33
M V30 25 1 10 11
M V30 26 1 10 34
M V30 27 1 11 12
M V30 28 1 11 35
M V30 29 1 11 36
M V30 30 1 12 13
M V30 31 1 12 37
M V30 32 1 12 38
M V30 33 1 13 14
M V30 34 1 13 19
M V30 35 1 14 15
M V30 36 1 14 16
M V30 37 1 14 17
M V30 38 1 15 18
M V30 39 1 15 19
M V30 40 1 16 18
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,704.598875 | -58.90329 |
f55a36a211bce8405bb6837b1f4ae2c3158000195a7963eb70d8013d30f06f07 | [H]N(C([H])([H])C([H])([H])C(O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])S1[K]2OP13O[K]O23 | [XYZ]
38
K2 P1 H19 C9 S1 N2 O4
C 4.040 1.056 -1.624
C 3.824 0.246 -0.347
C 4.709 0.759 0.792
C 2.353 0.303 0.113
N 4.239 -1.155 -0.596
C 3.656 -1.890 -1.601
O 2.591 -1.606 -2.108
C 4.404 -3.164 -1.965
C 4.299 -4.151 -0.799
N 2.936 -4.080 -0.252
C 2.762 -4.920 0.947
C 3.756 -4.582 2.051
S 3.100 -5.077 3.664
P 1.865 -3.302 4.199
O 2.830 -2.136 4.227
O 0.843 -3.226 3.036
O 1.256 -3.817 5.482
K 2.418 -2.045 1.672
K 0.240 -5.530 3.919
H 3.894 2.115 -1.426
H 3.338 0.742 -2.396
H 5.054 0.908 -1.993
H 4.368 1.745 1.116
H 5.749 0.843 0.478
H 4.653 0.067 1.645
H 1.912 1.259 -0.175
H 2.289 0.215 1.212
H 1.756 -0.497 -0.327
H 5.240 -1.292 -0.494
H 5.453 -2.962 -2.181
H 3.936 -3.570 -2.862
H 5.000 -3.843 -0.017
H 4.562 -5.167 -1.120
H 2.301 -4.459 -0.961
H 2.840 -6.000 0.694
H 1.740 -4.699 1.315
H 3.958 -3.504 2.072
H 4.702 -5.108 1.907[\XYZ] | [V2000]
ChemNLP 3D
38 40 0 0 0 0 0 0 0 0999 V2000
4.0400 1.0565 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 0.2458 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 0.7587 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 0.3030 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -1.1554 -0.5962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -1.8900 -1.6012 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5911 -1.6062 -2.1080 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4037 -3.1641 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 -4.1510 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 -4.0803 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 -4.9199 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 -4.5823 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 -5.0769 3.6645 S 0 0 0 0 0 3 0 0 0 0 0 0
1.8645 -3.3018 4.1990 P 0 0 0 0 0 4 0 0 0 0 0 0
2.8296 -2.1364 4.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -3.2260 3.0364 O 0 0 0 0 0 3 0 0 0 0 0 0
1.2564 -3.8172 5.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -2.0455 1.6717 K 0 0 0 0 0 2 0 0 0 0 0 0
0.2402 -5.5299 3.9191 K 0 0 0 0 0 3 0 0 0 0 0 0
3.8937 2.1155 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 0.7417 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 0.9080 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 1.7447 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 0.8427 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6533 0.0675 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9118 1.2593 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 0.2153 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 -0.4974 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 -1.2915 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4530 -2.9618 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -3.5703 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -3.8428 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 -5.1670 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 -4.4591 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 -5.9997 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 -4.6986 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9575 -3.5044 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -5.1079 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 20 1 0
1 21 1 0
1 22 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 23 1 0
3 24 1 0
3 25 1 0
4 26 1 0
4 27 1 0
4 28 1 0
5 6 1 0
5 29 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 30 1 0
8 31 1 0
9 10 1 0
9 32 1 0
9 33 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
11 36 1 0
12 13 1 0
12 37 1 0
12 38 1 0
13 14 1 0
13 19 1 0
14 15 1 0
14 16 1 0
14 17 1 0
15 18 1 0
16 18 1 0
16 19 1 0
17 19 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.040016 1.056485 -1.624122 0
M V30 2 C 3.823965 0.245788 -0.347380 0
M V30 3 C 4.708868 0.758714 0.791996 0
M V30 4 C 2.352707 0.302959 0.112607 0
M V30 5 N 4.238675 -1.155391 -0.596208 0
M V30 6 C 3.655662 -1.889991 -1.601155 0 VAL=3
M V30 7 O 2.591097 -1.606159 -2.107980 0 VAL=1
M V30 8 C 4.403665 -3.164133 -1.964686 0
M V30 9 C 4.299360 -4.151002 -0.798567 0
M V30 10 N 2.936084 -4.080302 -0.251658 0
M V30 11 C 2.762259 -4.919867 0.946981 0
M V30 12 C 3.755850 -4.582295 2.050567 0
M V30 13 S 3.100003 -5.076924 3.664488 0 VAL=3
M V30 14 P 1.864529 -3.301838 4.199027 0 VAL=4
M V30 15 O 2.829623 -2.136434 4.226520 0
M V30 16 O 0.843497 -3.226043 3.036353 0 VAL=3
M V30 17 O 1.256447 -3.817191 5.481906 0
M V30 18 K 2.417856 -2.045496 1.671656 0 VAL=2
M V30 19 K 0.240185 -5.529874 3.919140 0 VAL=3
M V30 20 H 3.893701 2.115497 -1.425894 0
M V30 21 H 3.338335 0.741677 -2.396007 0
M V30 22 H 5.054135 0.907986 -1.993268 0
M V30 23 H 4.367846 1.744743 1.115527 0
M V30 24 H 5.748717 0.842680 0.477832 0
M V30 25 H 4.653276 0.067499 1.644603 0
M V30 26 H 1.911840 1.259276 -0.175489 0
M V30 27 H 2.288549 0.215320 1.211638 0
M V30 28 H 1.755724 -0.497395 -0.326672 0
M V30 29 H 5.239597 -1.291518 -0.494037 0
M V30 30 H 5.453043 -2.961791 -2.181273 0
M V30 31 H 3.935819 -3.570269 -2.862473 0
M V30 32 H 4.999543 -3.842766 -0.017298 0
M V30 33 H 4.562254 -5.167030 -1.119805 0
M V30 34 H 2.300584 -4.459123 -0.961012 0
M V30 35 H 2.839995 -5.999660 0.693748 0
M V30 36 H 1.739903 -4.698550 1.315414 0
M V30 37 H 3.957536 -3.504357 2.071662 0
M V30 38 H 4.701588 -5.107870 1.906758 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 20
M V30 3 1 1 21
M V30 4 1 1 22
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 2 5
M V30 8 1 3 23
M V30 9 1 3 24
M V30 10 1 3 25
M V30 11 1 4 26
M V30 12 1 4 27
M V30 13 1 4 28
M V30 14 1 5 6
M V30 15 1 5 29
M V30 16 1 6 7
M V30 17 1 6 8
M V30 18 1 8 9
M V30 19 1 8 30
M V30 20 1 8 31
M V30 21 1 9 10
M V30 22 1 9 32
M V30 23 1 9 33
M V30 24 1 10 11
M V30 25 1 10 34
M V30 26 1 11 12
M V30 27 1 11 35
M V30 28 1 11 36
M V30 29 1 12 13
M V30 30 1 12 37
M V30 31 1 12 38
M V30 32 1 13 14
M V30 33 1 13 19
M V30 34 1 14 15
M V30 35 1 14 16
M V30 36 1 14 17
M V30 37 1 15 18
M V30 38 1 16 18
M V30 39 1 16 19
M V30 40 1 17 19
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,704.594424 | -58.899888 |
fc676c7ae47bfbb2c2f846621f13aec7dcc08bfba360154fa29acd663499f8e2 | [H]N(C([H])([H])C([H])([H])C(O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])S1[K]O2[K]OP21O | [XYZ]
38
K2 P1 H19 C9 S1 N2 O4
C 2.002 -0.132 0.608
C 3.328 0.181 -0.087
C 3.108 1.025 -1.345
C 4.254 0.880 0.916
N 4.041 -1.063 -0.469
C 3.462 -2.104 -1.133
O 2.255 -2.274 -1.202
C 4.455 -3.114 -1.668
C 4.760 -4.199 -0.609
N 3.611 -5.075 -0.451
C 2.671 -4.697 0.610
C 2.924 -5.386 1.946
S 1.526 -5.069 3.061
P 2.175 -3.242 4.185
O 3.690 -3.428 4.293
O 1.802 -2.105 3.203
O 1.361 -3.309 5.434
K 4.072 -2.361 2.279
K 0.623 -2.848 1.239
H 1.624 0.772 1.085
H 2.178 -0.900 1.374
H 1.244 -0.497 -0.092
H 2.620 1.963 -1.084
H 2.472 0.480 -2.043
H 4.056 1.243 -1.834
H 3.764 1.759 1.337
H 5.186 1.199 0.437
H 4.495 0.182 1.734
H 5.028 -0.908 -0.647
H 5.390 -2.629 -1.965
H 4.014 -3.605 -2.539
H 5.052 -3.711 0.351
H 5.598 -4.802 -0.963
H 3.915 -6.038 -0.318
H 1.643 -4.932 0.269
H 2.735 -3.606 0.775
H 3.860 -5.006 2.386
H 2.998 -6.468 1.808[\XYZ] | [V2000]
ChemNLP 3D
38 39 0 0 0 0 0 0 0 0999 V2000
2.0022 -0.1321 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 0.1811 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 1.0252 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 0.8804 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 -1.0633 -0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 -2.1040 -1.1325 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2553 -2.2739 -1.2017 O 0 0 0 0 0 1 0 0 0 0 0 0
4.4553 -3.1140 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 -4.1986 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 -5.0748 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -4.6970 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -5.3864 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -5.0691 3.0606 S 0 0 0 0 0 3 0 0 0 0 0 0
2.1751 -3.2420 4.1847 P 0 0 0 0 0 4 0 0 0 0 0 0
3.6898 -3.4279 4.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -2.1048 3.2025 O 0 0 0 0 0 3 0 0 0 0 0 0
1.3609 -3.3091 5.4345 O 0 0 0 0 0 1 0 0 0 0 0 0
4.0723 -2.3606 2.2792 K 0 0 0 0 0 2 0 0 0 0 0 0
0.6230 -2.8481 1.2387 K 0 0 0 0 0 2 0 0 0 0 0 0
1.6236 0.7721 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -0.9000 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 -0.4966 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 1.9630 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 0.4799 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 1.2433 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 1.7590 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 1.1995 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 0.1822 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 -0.9081 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3901 -2.6286 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 -3.6048 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 -3.7108 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 -4.8024 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -6.0380 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -4.9317 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -3.6060 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 -5.0058 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 -6.4680 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 20 1 0
1 21 1 0
1 22 1 0
2 3 1 0
2 4 1 0
2 5 1 0
3 23 1 0
3 24 1 0
3 25 1 0
4 26 1 0
4 27 1 0
4 28 1 0
5 6 1 0
5 29 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 30 1 0
8 31 1 0
9 10 1 0
9 32 1 0
9 33 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
11 36 1 0
12 13 1 0
12 37 1 0
12 38 1 0
13 14 1 0
13 19 1 0
14 15 1 0
14 16 1 0
14 17 1 0
15 18 1 0
16 18 1 0
16 19 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.002201 -0.132109 0.607720 0
M V30 2 C 3.328459 0.181107 -0.086867 0
M V30 3 C 3.108358 1.025168 -1.344693 0
M V30 4 C 4.254012 0.880407 0.915937 0
M V30 5 N 4.040577 -1.063310 -0.469218 0
M V30 6 C 3.461964 -2.104012 -1.132507 0 VAL=3
M V30 7 O 2.255279 -2.273934 -1.201690 0 VAL=1
M V30 8 C 4.455256 -3.113964 -1.668322 0
M V30 9 C 4.759793 -4.198582 -0.609126 0
M V30 10 N 3.610651 -5.074789 -0.450992 0
M V30 11 C 2.671022 -4.696962 0.609860 0
M V30 12 C 2.923711 -5.386408 1.945834 0
M V30 13 S 1.525920 -5.069125 3.060566 0 VAL=3
M V30 14 P 2.175122 -3.242028 4.184673 0 VAL=4
M V30 15 O 3.689781 -3.427851 4.293372 0
M V30 16 O 1.802050 -2.104805 3.202546 0 VAL=3
M V30 17 O 1.360874 -3.309067 5.434479 0 VAL=1
M V30 18 K 4.072271 -2.360630 2.279178 0 VAL=2
M V30 19 K 0.623050 -2.848103 1.238736 0 VAL=2
M V30 20 H 1.623555 0.772054 1.084554 0
M V30 21 H 2.177883 -0.900001 1.374273 0
M V30 22 H 1.244082 -0.496614 -0.092020 0
M V30 23 H 2.620099 1.962980 -1.084370 0
M V30 24 H 2.472194 0.479870 -2.043224 0
M V30 25 H 4.055763 1.243287 -1.834324 0
M V30 26 H 3.764355 1.759033 1.336736 0
M V30 27 H 5.185664 1.199475 0.436799 0
M V30 28 H 4.494581 0.182152 1.734340 0
M V30 29 H 5.028379 -0.908107 -0.647402 0
M V30 30 H 5.390082 -2.628578 -1.965386 0
M V30 31 H 4.013858 -3.604813 -2.539243 0
M V30 32 H 5.052158 -3.710808 0.351473 0
M V30 33 H 5.598316 -4.802355 -0.962904 0
M V30 34 H 3.915496 -6.037979 -0.318333 0
M V30 35 H 1.643021 -4.931706 0.268585 0
M V30 36 H 2.734585 -3.606040 0.774744 0
M V30 37 H 3.859575 -5.005797 2.386223 0
M V30 38 H 2.998065 -6.468030 1.807960 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 20
M V30 3 1 1 21
M V30 4 1 1 22
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 2 5
M V30 8 1 3 23
M V30 9 1 3 24
M V30 10 1 3 25
M V30 11 1 4 26
M V30 12 1 4 27
M V30 13 1 4 28
M V30 14 1 5 6
M V30 15 1 5 29
M V30 16 1 6 7
M V30 17 1 6 8
M V30 18 1 8 9
M V30 19 1 8 30
M V30 20 1 8 31
M V30 21 1 9 10
M V30 22 1 9 32
M V30 23 1 9 33
M V30 24 1 10 11
M V30 25 1 10 34
M V30 26 1 11 12
M V30 27 1 11 35
M V30 28 1 11 36
M V30 29 1 12 13
M V30 30 1 12 37
M V30 31 1 12 38
M V30 32 1 13 14
M V30 33 1 13 19
M V30 34 1 14 15
M V30 35 1 14 16
M V30 36 1 14 17
M V30 37 1 15 18
M V30 38 1 16 18
M V30 39 1 16 19
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -2,704.567837 | -58.91123 |