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Showing structure for CHEM043946: fluprednidene
92921 -OEChem-10101915233D 55 58 0 1 0 0 0 0 0999 V2000 -1.3824 0.2796 -1.2436 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 0.0992 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 2.7263 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -0.2084 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 2.4152 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2749 0.1971 -1.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 0.1135 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9135 -1.0613 -0.1789 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4691 -1.0411 0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2145 0.2959 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1168 1.4062 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 -0.2519 -0.4928 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3037 1.5296 0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6699 0.3345 0.7523 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7984 -2.2936 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -2.2715 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -1.7665 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 0.1525 1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -2.2517 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 -0.9622 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 0.4252 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 0.4336 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 1.5510 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -0.9981 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -2.5577 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 1.5224 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 1.9440 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 0.2380 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 -0.9782 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -1.1002 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 1.4658 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 2.2914 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 1.6862 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -3.1177 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -2.6318 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -3.1903 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.3169 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 1.0424 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 0.1840 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -0.7168 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -2.3661 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -3.1222 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 1.3771 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 0.3558 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -0.3707 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 2.5325 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -0.2941 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 2.5810 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -1.9352 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -2.1761 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -3.6332 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 2.4352 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 2.3902 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 2.2807 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 2.2039 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 47 1 0 0 0 0 3 13 1 0 0 0 0 3 48 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 55 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 25 2 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92921 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.34 10 0.34 12 0.48 13 0.28 14 0.28 15 0.14 17 -0.28 19 0.14 2 -0.68 20 -0.28 22 0.45 23 -0.29 24 -0.14 25 -0.3 26 -0.14 27 0.34 28 0.54 3 -0.68 4 -0.57 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 55 0.4 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 12 15 17 rings 6 14 20 23 24 26 28 rings 6 7 8 9 10 11 13 rings 6 9 10 14 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00016AF900000001 > <PUBCHEM_MMFF94_ENERGY> 87.2419 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.005 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17561084738832358770 10498660 4 18409453591429618264 10863032 1 18340776978536051122 10906281 52 18271540736167890833 11578080 2 17169248400519787852 12011746 2 18413386540501557855 12236239 1 17531242885395652482 12403260 363 18198059184008440794 12403814 3 17458061577578517359 12553582 1 18266200403263819336 12788726 201 17346604032315621057 12969540 114 18115012044566029383 13140716 1 18266752452695790824 13224815 77 18201443562223759290 13533116 47 18059853939683265907 14528608 73 18342176682776753916 14790565 3 17979927012467210337 15196674 1 18411421687279046379 15238133 3 15285353985965192511 15375358 24 18408044008932946434 15788980 27 16877663474056899914 16752209 62 18189332368898433529 16945 1 18337406975322811328 17349148 13 18060422383168578723 17980427 23 17387413656817449292 18608769 82 18263364845414444091 200 152 17703785908406560131 20511986 3 18114446959507407390 20645477 70 18201720596420823902 20715895 44 18114175294473650933 20775438 99 17050723469845667847 21033648 29 17168142291890849309 21267235 1 18339653256188521203 21279426 13 18266457612207973447 21859007 373 17387675133941035660 22393880 68 18266731395067120327 23402539 116 18410849958380635294 23559900 14 18340770339107604474 3004659 81 18261110725674794958 3286 77 17346308250628799883 335352 9 18266182720968033406 34797466 226 17918002701667207221 34934 24 18408881871211280146 350125 39 18409451354680058998 3633792 109 18339354168109748301 4340502 62 16370727011279181281 5104073 3 18335427845829566250 5283173 99 18261103020461469597 59755656 215 18337113376471575966 9709674 26 18341058410790182430 > <PUBCHEM_SHAPE_MULTIPOLES> 539.61 11.5 2.59 1.24 0.84 0.26 0.33 -2.28 -2.86 -1.59 -0.11 0.55 -0.1 0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1178.702 > <PUBCHEM_SHAPE_VOLUME> 293.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043946: fluprednidene
