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Showing structure for CHEM018237: Isoflupredone acetate
224246 -OEChem-10111921433D 59 62 0 1 0 0 0 0 0999 V2000 1.7905 -0.3098 -1.2454 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 0.8631 -1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -1.3592 1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 1.8150 0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 -0.7121 -0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 -1.5195 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2084 -3.0031 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 0.7099 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0617 1.5972 -0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2931 1.3000 0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6807 -0.1945 0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3954 1.3209 -0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8445 -0.7528 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 3.0101 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -1.1746 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1108 -0.5478 0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1246 2.8428 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 2.2597 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 0.8881 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 1.9311 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 0.4865 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 0.9553 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -0.5020 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -1.9595 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 0.1689 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -0.5199 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -2.2818 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -1.2348 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 -2.0135 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3996 -2.0636 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 1.3985 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 1.4740 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -0.9060 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -1.4330 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 3.7013 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 3.4160 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -2.1605 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 3.3804 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 3.3043 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 3.2922 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 2.2223 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 0.0649 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 0.9490 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 1.8109 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 2.1323 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 2.6051 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 -1.3671 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -0.5204 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 0.3990 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -2.7770 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 1.3860 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -0.5455 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 0.9283 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -0.9390 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -1.0277 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -3.3129 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6572 -1.6079 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9028 -1.5456 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7298 -3.1063 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 224246 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 2 12 5 3 8 10 4 7 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.34 11 0.34 12 0.34 15 0.28 16 0.28 2 -0.68 20 0.14 21 -0.28 22 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 29 0.66 3 -0.68 30 0.06 4 -0.57 5 -0.43 50 0.15 51 0.4 52 0.4 53 0.15 56 0.15 6 -0.57 7 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 12 14 17 rings 6 10 11 16 18 20 21 rings 6 16 21 24 25 27 28 rings 6 8 9 10 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00036BF600000001 > <PUBCHEM_MMFF94_ENERGY> 97.6628 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.922 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 17988652895932596566 10366900 7 17603589620805705824 11578080 2 12541269947140023487 117089 54 18127981797607513742 11961588 58 16878235237900358532 11963148 33 18411976927872699798 12166972 35 18343025509805972576 12236239 1 17989209230803205081 12403259 226 18338230475457828200 12422481 6 17489870462082183551 12623949 98 17988653986005302158 13224815 77 18188205399476389720 13533116 47 18130227171906497672 13690498 29 18187645787192248509 13782708 43 17632855321897451087 14117953 113 18342453752024770479 14251764 30 18273215300603074447 14347332 77 18336824187079369698 14787075 74 18113899385537003369 14931854 50 17967243209585130275 14955137 171 17988924496252258769 15082195 135 17897175825887507876 15196674 1 18410572872924122809 15927050 60 17404300089119065925 17349148 13 17775003458022334460 17492 89 18338792308603467630 17909252 39 18342177760987878418 18335252 98 18271527597651870794 18608769 82 18411979195909563962 20028762 73 18413666928683627559 20775438 99 17978775032943829231 21267235 1 18411425029217140423 221357 26 18409166619037271486 22149856 69 18342468075291738049 22393880 68 18187636964733498541 22950370 63 18412266107924780017 23522609 53 18122942821537218472 23559900 14 18411696548249019608 3004659 81 18187642531359228223 46194498 28 18273501157073954140 465052 167 18060142037673295950 5104073 3 18201995508444718609 57527295 17 18116158766743387370 59755656 215 18260547835524115075 7495541 125 17703784829926664026 7970288 3 18339075978271874606 > <PUBCHEM_SHAPE_MULTIPOLES> 574.9 14.17 3.06 1.3 10.98 0.43 -0.4 -11.69 3.87 1.87 0.36 -0.95 -0.18 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1244.513 > <PUBCHEM_SHAPE_VOLUME> 315 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018237: Isoflupredone acetate
