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Showing structure for T3D3826: Dicrotophos
5371560 -OEChem-10191916263D 31 30 0 0 0 0 0 0 0999 V2000 2.1230 -0.0266 -0.5297 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 0.5170 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.1856 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -1.5595 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 0.8063 -1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 1.6825 -0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -0.5056 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 0.6844 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 0.4016 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 0.6006 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.2206 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 -0.4069 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -1.8075 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 0.9841 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -2.4056 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 0.0139 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 0.5244 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 2.1790 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 1.3850 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -0.6503 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 0.5959 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -1.1235 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -1.8667 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -2.0025 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -2.5740 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 0.7019 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 1.4681 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 1.6744 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.0078 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -2.5275 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -3.3858 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5371560 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 52 17 30 49 50 19 41 43 2 20 29 25 33 51 5 34 18 27 23 42 15 22 13 32 44 12 45 6 48 9 24 37 14 36 16 31 3 47 39 11 26 7 40 10 21 4 35 28 46 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 1.51 10 0.62 11 0.14 12 0.3 13 0.3 14 0.28 15 0.28 16 0.15 2 -0.35 3 -0.55 4 -0.55 5 -0.7 6 -0.57 7 -0.66 8 -0.06 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 5 acceptor 1 6 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051F6A800000001 > <PUBCHEM_MMFF94_ENERGY> 33.1125 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 14115302 16 18410581716140206367 14252887 29 16916798412867662087 14350558 41 18409732833060427222 14787075 74 17985820669405316770 15207287 21 16877942737373457586 15375358 24 17917992780434879021 15375462 189 18060129951324348023 15775835 57 18273212023458820103 16945 1 18336833082172514815 20201158 50 18341613732802408819 20279233 1 18342459265928782367 20645477 56 18187925015611523381 20645477 70 18059569127395433143 20711985 344 17201094586049443337 21061003 4 17774441706301544129 21069387 34 17022899008937100562 21119208 17 17603581945872980479 22485316 2 18272367581617493343 23402539 116 17313375764200056318 23557571 272 18335419045410174428 23559900 14 18197770004245776314 25610 137 17988926673578911032 3312278 4 18273215283306939929 58051976 378 18408039632382383919 81228 2 16843049598205903009 > <PUBCHEM_SHAPE_MULTIPOLES> 278.21 7.07 1.86 1.25 0.47 1.06 0.15 -0.05 -0.57 -0.11 0.32 -0.22 -0.5 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 516.529 > <PUBCHEM_SHAPE_VOLUME> 177.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3826: Dicrotophos