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Showing structure for CHEM030687: FS4 toxin
14408096 -OEChem-09042108083D 40 41 0 1 0 0 0 0 0999 V2000 -2.5951 -1.3156 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 0.7986 1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -3.2216 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 0.9537 -0.6194 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1673 0.5142 -0.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6566 1.0297 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 1.4293 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.8633 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 1.0516 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -0.0371 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.1979 0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4663 2.3322 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 0.5655 -2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.5604 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 0.4801 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -0.8980 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 -2.0721 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 0.0110 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.9377 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 0.1854 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 2.2416 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.8645 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 1.1038 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 1.9629 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.3140 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 2.2911 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 2.7435 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 3.0749 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 0.1652 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -0.0272 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.5880 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -1.2716 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -1.7419 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -2.0159 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -2.2504 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 -0.8998 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 0.2412 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 0.8272 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 -1.1127 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -3.1149 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14408096 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 8 9 1 6 13 5 12 11 3 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 -0.29 11 0.42 14 -0.29 15 0.49 16 -0.14 17 0.42 2 -0.57 25 0.15 3 -0.68 32 0.15 33 0.15 39 0.4 4 0.14 40 0.4 5 0.14 7 0.06 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 5 7 8 15 16 rings 6 4 6 9 10 11 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00DBD9A000000002 > <PUBCHEM_MMFF94_ENERGY> 56.7509 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 15410622535376102076 10948715 1 16271926059947773264 11067466 332 18261404346549668734 11471102 22 18261660537212143800 11680611 10 17758681435240787462 12326174 3 17386875926257829524 12382932 28 18261112997611819737 12423570 1 10576249506524515477 12491281 212 15553898813228107522 12654903 92 11314302849741028987 12808571 1 16701443684911821328 13027679 85 17477770078788523382 13172582 1 18262797492095735564 13764800 53 14620506874254984291 14115302 16 14129062512927038289 14178342 30 18339930406539067675 14223421 5 18270679749226563673 14787075 74 17199939278785978323 14817 1 8498204922908157078 15207287 21 18041823100038831955 15309172 13 18340751728808147480 15775835 57 17275098461638991443 15881359 60 18115568431324216391 16945 1 18342746229873775277 18981168 100 12318865077185138250 20344682 10 18201717400775030665 20511035 2 17908143178968885860 21731516 1 16951424125590933905 21756936 100 17558530655790993104 21947302 44 8862359999619637222 22445834 79 18129946654791844267 23236772 104 17130690838056673527 232386 152 16081084844653616626 23419403 2 17905593420146482543 2748010 2 18049707543350108214 296302 2 17968092079220578385 394222 165 17388276785692338668 427121 178 17774452688285201283 430814 3 15769487716197621648 568465 68 18268715081051506867 5845 1 10916203044108224437 7364860 26 17632021827674677558 81228 2 17897449380765254069 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.13 2.15 1.72 3.15 1.1 -0.15 0.32 2.5 -0.87 -0.56 -0.71 -0.37 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 747.654 > <PUBCHEM_SHAPE_VOLUME> 198.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030687: FS4 toxin
