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Showing structure for CHEM019757: Fabesetron
208947 -OEChem-10091914263D 41 44 0 1 0 0 0 0 0999 V2000 0.0970 -1.9886 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.0722 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 0.8769 0.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 -0.0505 -0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 0.0437 0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0118 1.4782 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 2.1450 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 1.2948 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 -0.7841 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -0.6199 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 1.6516 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -0.5864 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 0.4810 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 -0.2126 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 3.0170 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -1.8949 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 0.2394 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -0.8116 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -2.1103 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -1.0590 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -1.9883 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 0.9510 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 0.0600 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 1.4771 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 2.0701 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 3.1306 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 2.3013 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -0.3887 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -1.7136 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 3.5272 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 2.9977 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 3.6162 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -2.7364 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 1.0518 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -3.1164 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -1.2464 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 -0.1985 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -2.0744 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -2.9029 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 -1.9309 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2188 1.6953 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 22 2 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 208947 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 6 3 8 9 1 10 5 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.18 11 -0.18 12 -0.15 14 0.05 15 0.18 16 -0.15 17 -0.15 18 -0.33 19 -0.15 2 0.29 20 -0.15 21 0.18 22 0.04 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.27 4 0.03 41 0.15 5 0.06 7 0.18 8 -0.33 9 0.52 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 4 donor 3 3 4 22 cation 5 2 8 11 12 13 rings 5 3 4 14 18 22 rings 6 12 13 16 17 19 20 rings 6 2 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0003303300000002 > <PUBCHEM_MMFF94_ENERGY> 36.417 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.701 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18273495693575074007 10411042 1 18047752603593052402 10595046 47 18269835470873991525 10622 236 18058145371723768079 10906281 52 18264509367935043210 11471102 20 18335142007608914280 11578080 2 12903274225242852700 11796584 16 17703793617324490503 12011746 2 18335992999765737518 12107183 9 17766004895851718393 12236239 1 18131632283600456195 12616971 3 18343028800293798465 13140716 1 18191866941280539024 13167823 11 18342737451008264031 13862211 1 18336825303992458394 15099037 51 18335140886163735051 15183329 4 18338507557347211397 15196674 1 18337675312274209753 15475509 35 14764084332531163108 15788980 27 18411983572444399811 17349148 13 18272656744242740059 17357779 13 17749382654908941485 17492 89 18196087966124879751 17857418 61 18341891878968098170 18186145 218 17385441046598683387 18222031 100 18342461400939127966 18681886 176 18130783490878767778 19489759 90 16343704296986965379 200 152 18343302561139999841 20028762 73 18272928298009424062 20511986 3 18201143404345052353 20612939 158 18335139812659326973 20645477 70 18260550060453623018 21033648 144 18188203320616916071 21033648 29 16878213230245412717 21267235 1 18338245889852275939 21279426 13 18044372716968552445 21478907 32 18047188553889996258 21641784 216 17677914348123310500 21709351 56 18409725149664414029 221357 26 18261103059379666189 221490 88 18262525921366675467 22182313 1 17968358105416560988 22224240 67 18270389608208883416 22393880 68 18114730612634099239 23402539 116 18343298158614093487 23557571 272 14836137515484365609 23559900 14 18335985363182107440 25147074 1 18269292208782305360 2871803 45 18186803535331036018 29717793 49 18131351903961888117 3004659 81 18410853256815220194 3286 77 17632292376222822032 335352 9 18408608041197014462 3411729 13 16342841300555300192 34797466 226 16128658595527025281 34934 24 18337952398163647986 350125 39 18336268964020339132 439807 62 18198615735379236535 5104073 3 18411986896632932817 542803 24 12468640529630046106 602551 16 15769484430325984439 633830 44 17967529103829331467 67856867 119 18271803574843979296 960060 61 18333737935354803948 9709674 26 18334582381464360123 9971528 1 18409726274861832448 9981440 41 17403728342824956497 > <PUBCHEM_SHAPE_MULTIPOLES> 431.94 12.23 2.51 0.88 7.78 0.66 0.1 -2.73 1.62 -2.12 0.34 0.77 -0.15 -1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 959.121 > <PUBCHEM_SHAPE_VOLUME> 232.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019757: Fabesetron
