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Showing structure for CHEM020711: Cyclobendazole
35803 -OEChem-10131908533D 32 34 0 0 0 0 0 0 0999 V2000 -4.0693 1.7918 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 0.6440 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 -1.3304 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 1.3113 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -0.8489 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 0.7290 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -0.4135 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 -1.0786 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -0.0558 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 0.5976 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 0.1726 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.1342 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -1.1862 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 0.6678 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -0.6792 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.6315 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 0.3634 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -0.1105 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -0.0770 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8516 -0.9852 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 -2.1166 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -0.8045 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 0.8906 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0626 -0.4094 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 2.1943 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -1.9438 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -2.6894 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 2.3086 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 1.7244 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 -0.6117 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7854 0.6456 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 -0.7707 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 18 2 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 9 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 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 35803 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 4 8 10 6 1 15 11 5 2 12 9 7 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 10 0.48 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.23 16 -0.15 17 0.25 18 0.78 19 0.28 2 -0.43 20 0.1 21 0.1 22 0.1 23 0.1 24 0.1 25 0.15 26 0.15 27 0.15 28 0.27 29 0.37 3 -0.57 4 0.03 5 -0.57 6 -0.49 7 -0.1 8 -0.2 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 4 5 14 15 17 rings 6 11 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 25 > <PUBCHEM_CONFORMER_ID> 00008BDB00000003 > <PUBCHEM_MMFF94_ENERGY> 42.0956 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.589 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 18408324405878120998 11287383 113 16272204223531052931 11315181 36 18187652426452350728 12091667 2 18409169909272364169 12166972 35 18272089430587404168 12236239 1 18409448072364994458 12403259 415 18340194250559301905 12516196 113 17989768899971090632 13288520 33 18272933830200730453 13533116 47 18059575746467972210 13862211 1 18410289207371517051 14251764 18 18407755933456626186 15048467 5 12179837299847234967 15099037 51 18335703861870927967 15196674 1 18337954484874130115 17834072 33 18272367585469296958 17834072 8 18260267460306386918 18681886 176 18341604962579190049 19489759 90 15357694185067757053 200 152 18060137639531767419 20281389 69 17967248707079738492 20612939 158 17749115538440807732 20645477 70 18201443519923361918 21150785 3 17894351111352740182 21236236 1 18410856521518379537 21267235 1 18410860992758312515 21709351 56 18334288773912277637 23402539 116 18272084998613177357 23402655 69 18411412874807839501 23536379 177 16845297124352625890 23559900 14 18269268135295114312 3004659 81 18261395512688365326 335352 9 18408886264909803951 34797466 226 17346324838499566820 3545911 37 18409731768420097770 42788 4 18411420609553342016 4325135 7 18341894095213492823 4463277 17 18410012134720434472 474229 33 18411138043539088535 5104073 3 18338518538623552443 59755656 215 18410297987007694590 59755656 520 17530960319508409035 7495541 125 16629957849726072291 8209 1 18410573993741392253 > <PUBCHEM_SHAPE_MULTIPOLES> 358.46 15.12 1.4 0.66 11.43 0.02 0.04 0.67 1.99 -0.61 -0.03 -0.35 0.07 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.673 > <PUBCHEM_SHAPE_VOLUME> 196.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020711: Cyclobendazole
