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Showing structure for CHEM020065: Flomoxef
20056549 -OEChem-10091914373D 50 52 0 1 0 0 0 0 0999 V2000 3.3037 0.4542 -0.5917 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8535 -2.5421 0.1431 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -2.5658 -0.9827 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -2.0415 1.1327 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 0.5499 -2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 2.8258 -0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 0.9656 2.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 0.9498 2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 -1.3089 2.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 0.4557 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9668 1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 0.8662 0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 0.4636 -0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0117 -0.1114 -0.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 -1.8935 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 -1.1371 -0.6325 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -2.2244 -0.6614 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 1.4269 -0.9205 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0342 1.5049 -0.3418 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3696 1.1114 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 0.2122 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -0.1203 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 0.1451 -2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -0.7944 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.1632 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 0.0261 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 3.4361 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -1.0370 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -0.5814 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 1.2457 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -2.8440 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 1.7590 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 2.4107 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 0.0442 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -0.7673 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 0.9260 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -1.4587 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -1.4233 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 3.6293 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 2.8087 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 4.3917 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 -1.2514 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 -0.6750 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.7413 3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 1.8828 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 1.2574 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 -3.8844 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 2.7954 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 1.7118 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7617 1.3304 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 20 2 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 32 1 0 0 0 0 11 50 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 29 2 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 26 28 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 30 32 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20056549 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 32 24 6 22 9 23 29 17 30 18 13 21 19 26 11 28 15 8 20 33 14 3 7 16 27 10 5 12 1 31 25 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.29 10 -0.57 11 -0.68 12 -0.39 13 -0.65 14 0.31 15 -0.34 16 -0.42 18 0.48 19 0.54 2 -0.46 20 0.58 21 0.12 22 -0.28 23 0.42 24 0.37 25 0.71 26 0.57 27 0.28 28 0.29 29 0.24 3 -0.34 30 0.26 31 0.91 32 0.28 34 0.37 4 -0.34 44 0.5 5 -0.54 50 0.4 6 -0.54 7 -0.57 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 11 acceptor 1 11 donor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 14 15 29 cation 3 8 9 25 anion 4 12 18 19 20 rings 5 14 15 16 17 29 rings 6 5 12 18 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 013209E500000002 > <PUBCHEM_MMFF94_ENERGY> 60.8865 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 15140962847058642034 11135926 11 15864062170606879027 12166972 35 18272656740613053888 12236239 1 17846781772091499436 12596602 18 18201440251315482074 13782708 43 18411986832340850150 13914758 101 11602811398377178428 13947920 75 17822005445242091267 14461889 52 18340763832501144202 15183329 4 16950280724252010058 18335252 98 18271810163830076918 21033648 29 18113901516737821356 23522609 53 13470414439242690194 23559900 14 18340199791261993577 2838139 119 11530756042049607327 397830 11 18343018921958662500 5104073 3 18271805697232913762 5265222 85 18411696557186815075 77296 10 18411423891034976654 > <PUBCHEM_SHAPE_MULTIPOLES> 580.73 18.03 2.86 1.85 27.64 0.07 0.83 -3.77 -0.81 -3.81 -0.64 0.04 0.34 1.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 1188.723 > <PUBCHEM_SHAPE_VOLUME> 338.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020065: Flomoxef
