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Showing structure for T3D4517: Isazofos
39223 -OEChem-10201909223D 35 35 0 0 0 0 0 0 0999 V2000 -3.2691 -2.3312 -0.7969 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -0.3976 -2.4070 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 0.0179 -0.5171 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 0.7448 -0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -1.2561 0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 0.9757 0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 0.1320 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 0.9715 0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.0455 -0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 0.5552 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 1.7282 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 0.8636 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 -1.0644 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 0.2013 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -2.1821 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 2.3449 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -3.2587 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 3.0005 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -0.2752 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 2.6260 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 1.9751 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 1.4839 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 1.7206 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 0.0061 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 1.0958 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -2.6403 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -1.6574 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 2.4310 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 2.8333 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -3.9919 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 -2.8200 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -3.7765 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 4.0609 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 2.9074 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 2.5095 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 39223 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 78 39 53 61 72 54 7 42 32 6 70 4 92 28 5 62 84 9 50 51 66 95 20 35 63 18 34 45 86 19 48 90 11 30 16 3 41 29 65 2 31 85 80 67 10 71 94 15 79 37 82 14 26 33 36 75 58 88 93 8 57 91 46 59 13 89 47 96 24 68 12 17 22 64 44 87 76 73 69 49 83 43 25 77 40 81 56 52 23 74 60 55 38 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.12 10 0.26 13 0.31 14 0.58 15 0.28 16 0.28 2 -0.68 3 1.49 4 -0.33 5 -0.55 6 -0.55 7 0.31 8 -0.71 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 10 11 12 hydrophobe 3 7 9 13 cation 3 8 9 14 cation 5 7 8 9 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000993700000001 > <PUBCHEM_MMFF94_ENERGY> 10.3986 > <PUBCHEM_FEATURE_SELFOVERLAP> 23.096 > <PUBCHEM_SHAPE_FINGERPRINT> 12403260 363 18198329659980425949 12553582 1 18120081793829553658 12932764 1 18335712623841536973 13533116 47 18114471063523346995 13583140 156 18260558813924136969 13675066 3 17894352151030283125 14178342 30 17969790867571829338 18186145 218 18272382931762219413 201361 129 18411135879033567128 20645477 56 18342187686794442973 20645477 70 18341896259819091607 20681651 13 18271807951795228451 21501502 16 18342733044234648687 21524375 3 18055350503660343588 21618674 54 18338509845720618151 2255824 54 18408323272624232082 23559900 14 17846227605114070854 394222 165 18272088344503295744 474 4 18263365965715300636 5104073 3 18342459295940702688 59554788 62 18040986380200992701 603831 33 18056745757581731055 7097593 13 18266732498473197946 7364860 26 18410854335537878678 7615 1 18201137923819180719 9841814 1 18265900155634008426 > <PUBCHEM_SHAPE_MULTIPOLES> 347.45 9.25 3.26 1.5 3.94 0.73 -0.37 -3.92 1.87 -3.83 1.17 -0.48 0.52 -1.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.03 > <PUBCHEM_SHAPE_VOLUME> 221.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4517: Isazofos