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Showing structure for CHEM008122: Fluotrimazole
91600 -OEChem-10091909233D 44 47 0 0 0 0 0 0 0999 V2000 -5.2751 -0.4576 -0.2450 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -0.0473 1.5848 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 1.4534 0.0134 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -0.0226 -1.3374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 0.2131 -2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -0.2702 -2.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.0530 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 -0.5086 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.0673 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 1.4758 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 0.0486 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -1.4732 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 -0.7533 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 1.8586 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 -2.1935 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 2.4234 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -0.4389 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -0.3045 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 -1.9610 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 -1.4437 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -1.7261 3.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 3.1890 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -3.1662 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 3.7537 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -2.9325 2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 4.1367 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 0.1133 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 0.0479 -3.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 0.7832 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -1.9395 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 0.1386 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 1.1761 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -2.4467 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 2.1823 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.4842 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -2.7502 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -1.8381 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -1.5518 4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 3.4912 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 -4.1104 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 4.4945 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 -3.6925 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 5.1739 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 0.1629 -4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 28 2 0 0 0 0 6 18 2 0 0 0 0 6 28 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 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 19 2 0 0 0 0 12 30 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 14 32 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91600 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 9 3 5 7 6 4 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.34 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.04 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 0.37 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.71 6 -0.57 7 0.69 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 3 4 6 18 cation 3 5 6 28 cation 5 4 5 6 18 28 rings 6 10 14 16 22 24 26 rings 6 8 11 12 17 19 20 rings 6 9 13 15 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 000165D000000001 > <PUBCHEM_MMFF94_ENERGY> 125.2374 > <PUBCHEM_FEATURE_SELFOVERLAP> 33.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18125177167247196192 11421498 54 18115322084869149841 11443803 9 17187325303852209308 11578080 2 11937937182631478164 12160290 23 16530556174230931058 12293681 160 18192175805026728716 12788726 201 18124047732297016766 13009979 54 17829609457290937922 13149001 5 17904513992144588788 13533116 47 18040712559789861859 13583140 156 18261946432332746147 13726171 33 17981069438764863425 13965767 371 18130776868044738977 14955137 171 18410286991416767282 1601671 61 17914355488992074753 17980427 23 17127848579103248473 19078846 21 18339641114690073657 20600515 1 17774996843535484402 20602899 9 17171280358111345814 20691752 17 18043806713230476628 21033648 29 16844723115612791867 23352939 185 16987462883325145676 23419403 2 17330327059804555664 23558518 356 17617934077023960061 23559900 14 17203608224824043759 25222932 49 17187254290726560663 266924 1 17900558786931923166 3380486 77 17480526803647980887 35225 105 16595615883668927857 376196 1 17624965424093870473 404807 14 16986067620650664116 474 4 17977646930013760249 497634 4 15623168987425802332 5845 1 7847324770025118132 9981440 41 17049922011024396968 > <PUBCHEM_SHAPE_MULTIPOLES> 539.46 5.79 4.08 3.02 9.55 3.36 0.75 -0.8 0.34 -2.97 -2.79 -2.84 -1.65 -1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1217.156 > <PUBCHEM_SHAPE_VOLUME> 285.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008122: Fluotrimazole
