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Showing structure for CHEM008002: Iprobenfos
33294 -OEChem-09042104023D 39 39 0 0 0 0 0 0 0999 V2000 -0.3320 0.0115 1.1283 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.0712 0.6192 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 1.0185 -0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -1.4832 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 0.1545 1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 2.3932 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -1.7223 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -0.2727 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 2.8067 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 3.2064 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 -1.6398 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -3.0807 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -0.2454 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 0.9556 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -1.4214 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 0.9810 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 -1.3960 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 -0.1947 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 2.5546 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 -0.9570 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -1.2377 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 0.4873 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 3.8970 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 2.5053 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 2.3744 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 4.2738 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 2.8730 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 3.0650 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 -2.0886 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -0.6007 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -2.1507 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -3.2907 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -3.1210 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -3.8788 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 1.8776 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -2.3625 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3226 1.9164 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 -2.3115 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5428 -0.1749 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33294 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 66 74 80 71 37 48 63 25 60 103 41 83 43 82 94 77 69 68 91 104 59 16 50 24 38 54 56 51 49 93 87 78 7 84 53 97 30 55 57 13 12 98 8 52 81 14 75 31 6 3 73 102 40 96 9 22 11 39 64 70 65 79 35 85 61 36 88 42 101 33 15 46 62 105 32 18 19 72 20 76 5 99 23 47 28 100 2 92 27 67 17 95 89 34 10 29 45 86 21 26 44 90 4 58 106 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.48 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 1.49 3 -0.55 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.7 6 0.28 7 0.28 8 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 3 6 9 10 hydrophobe 3 7 11 12 hydrophobe 6 13 14 15 16 17 18 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> 0000820E00000001 > <PUBCHEM_MMFF94_ENERGY> 29.9592 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17095527258331887193 11405975 8 18411422804503163707 116883 192 18338516314041956460 12617007 42 18334580101321983572 12916754 54 18410013247934401443 13533116 47 18341053003969331383 13675066 3 18202272598613214875 13955234 65 18342742969745652210 14866123 147 17118612376334596019 15502722 9 18337677528334909652 15536298 74 18333730251843083229 15806764 133 18114175290363261245 17492 89 18336548326036605451 17844677 252 18335425660403050081 1813 80 18338238142068896922 18186145 218 17822283596356940299 20388580 30 18341059531823749318 20645477 70 18410291436744432175 20671657 53 18339649923414913518 21065198 57 18411138035270887823 21503847 285 18259703385161451697 221490 88 18336554905557030107 2255824 54 18186518825811395890 23558518 356 18119801662829550938 23559900 14 18412822465472595683 312423 11 18342190968122830137 314173 41 18337394833593313830 3421961 26 18412543189429268366 46194498 28 18261116287403800925 474 4 17605551261472287877 5104073 3 18409735093004302099 5281201 14 18409168809702603653 633830 44 18187358853291212987 7364860 26 18341048609758942616 7495541 125 18113904857315022714 77779 3 18409730690478187099 81228 2 17831876655200286504 90127 26 18040157323344191057 9709674 26 18261675995047699939 9841814 1 18113610175687949464 9971528 1 18342451504812024336 > <PUBCHEM_SHAPE_MULTIPOLES> 360.52 10.78 3.32 1.21 11.84 1.35 -0.1 -3.9 0.25 -5.25 1.28 -1.21 0.25 0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.222 > <PUBCHEM_SHAPE_VOLUME> 224.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008002: Iprobenfos
