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Showing structure for CHEM042914: butoconazole
47472 -OEChem-09042101143D 42 44 0 1 0 0 0 0 0999 V2000 0.6117 1.7973 -2.4142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 2.1667 1.3899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -0.6812 -0.0766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 0.4845 -1.0521 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -2.2472 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 -2.8191 -0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -0.6958 0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4021 -0.5822 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -2.1068 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -1.4933 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -1.2882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 2.0384 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -1.7907 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 -2.8553 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -2.0352 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -0.3573 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 -2.1562 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -1.8464 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -0.1685 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 2.5799 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 2.7412 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -0.9130 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 3.7932 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 3.9544 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 4.4805 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -0.4368 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -0.7950 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.4319 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -2.8532 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 -2.3958 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3321 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.5460 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -1.2786 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -3.3062 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.7627 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 0.2288 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 -1.9795 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -2.4334 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 0.5626 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 4.2188 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 4.5048 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 5.4250 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 47472 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 42 41 11 43 19 29 30 24 34 40 6 13 36 3 20 18 31 8 22 4 37 21 28 38 17 9 14 27 32 12 33 10 35 16 15 2 39 26 5 7 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 0.14 11 -0.14 12 0.1 13 -0.3 14 0.04 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.18 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.33 40 0.15 41 0.15 42 0.15 5 0.05 6 -0.57 7 0.23 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 3 5 6 14 cation 4 4 7 8 10 hydrophobe 5 5 6 13 14 17 rings 6 11 15 16 18 19 22 rings 6 12 20 21 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000B97000000001 > <PUBCHEM_MMFF94_ENERGY> 60.3009 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18409735041475659033 11014199 57 18410294701231144788 11265709 11 18336265733993533159 11552529 35 18265893558310826184 12156800 1 16699249016368460761 12160290 23 17978757187396249895 12516196 113 18337950202977138339 12788726 201 18263946438976755214 140371 6 18337118950817204687 14713325 29 18269274565103807618 14955137 171 18266181819152014699 17980427 23 17917720136612750411 1813 80 18341341079699385791 18336668 15 18186525406223636797 20101258 96 18412546513343695609 20238998 120 18412821417432081649 20775530 9 18335972159940761136 21120745 212 18410582764265571068 21202864 24 18196943171126856721 21304253 13 18341333370654452379 21304303 172 18343304760722431011 21421861 104 18195262228591788241 21927370 108 17894923914420080866 23419403 2 17900229165234713733 23557571 272 18409729556422698430 23559900 14 17388249307124555375 23845131 108 17618225005714871601 283562 15 18334573512420879618 469060 322 17530684273464565164 5104073 3 18269545062735162098 5385378 56 17761218017967975587 6004065 56 18194675097851768655 6442390 28 17691976955402200113 7399639 24 18129364021599625554 7471813 234 18339643472569142559 7808743 9 18266177219858608720 > <PUBCHEM_SHAPE_MULTIPOLES> 513.98 11.74 5.46 1.42 16.76 5.32 -0.39 -11.71 2.07 -6.9 0.01 -0.22 0.7 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1052.917 > <PUBCHEM_SHAPE_VOLUME> 299.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042914: butoconazole
