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Showing structure for CHEM008215: Terbufos-sulfone
41718 -OEChem-10091912553D 38 37 0 0 0 0 0 0 0999 V2000 -2.2963 -0.1389 -0.8637 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -0.1137 -1.5002 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 0.2647 -1.5318 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 0.0642 -0.4684 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -1.4679 -1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.0453 -1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -1.1701 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.3162 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -0.0409 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 -1.2000 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 1.2968 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -0.1376 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 -0.0116 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -2.5041 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 2.6470 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -3.4333 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 3.5840 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -1.0995 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -1.2394 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -2.1705 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 2.1489 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 1.4359 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 1.3602 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -1.0821 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 0.6743 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 -0.0805 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 0.9491 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -0.8297 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -2.7637 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -2.6013 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 2.9143 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 2.7347 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -4.4738 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -3.1747 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -3.3402 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 4.6223 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 3.3284 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 3.4963 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 41718 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 14 16 15 19 7 9 5 10 8 6 13 2 3 17 18 20 11 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 1.09 13 0.34 14 0.28 15 0.28 2 -0.48 3 -0.68 4 1.47 5 -0.65 6 -0.65 7 -0.55 8 -0.55 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 5 acceptor 1 6 acceptor 4 9 10 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000A2F600000001 > <PUBCHEM_MMFF94_ENERGY> 13.4785 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.24 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18261402177585792353 12553582 1 18271521975550451030 12932764 1 18410008853370481303 13296908 3 17240765038530644503 13533116 47 18334298643810355683 13583140 156 18410018758124293003 14787075 74 17046530025946905863 15375462 189 18410857629487800478 18186145 218 18272930552618522452 19078846 21 18198632042472675248 21503847 285 18131361838147591812 21524375 3 17696739331573665892 2255824 54 18342458188050279156 23526113 38 17385733465110035192 23557571 272 15357697470259270950 23558518 356 17692245657657447110 23559900 14 17822014215755018815 23598291 2 18059293265861993404 31174 14 18410573989531003021 474 4 18196931291047303936 7097593 13 18341047423936564194 7615 1 17703495666979488597 81228 2 17183332925391550158 > <PUBCHEM_SHAPE_MULTIPOLES> 341.77 8.34 3.37 1.72 4.28 0.4 0.21 -0.91 -0.23 -4.78 -2.37 0.04 -0.04 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 590.645 > <PUBCHEM_SHAPE_VOLUME> 230 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008215: Terbufos-sulfone
