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Showing structure for CHEM041145: beta-Cortolone
53481657 -OEChem-03252319123D 60 63 0 1 0 0 0 0 0999 V2000 3.9680 1.5703 -0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 -2.3179 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 -1.7247 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6671 -0.5041 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 -1.2834 0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 1.3423 -0.2807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9915 0.1333 -0.7032 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3975 1.1620 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9627 -0.1698 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5045 -0.3288 -0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3452 0.4966 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2099 0.9294 0.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5174 1.6030 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 2.3770 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 -1.1865 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 1.0375 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 2.2369 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -1.3125 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 -1.5768 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 0.0461 -2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 0.8522 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -0.4650 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 -0.6374 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5882 -1.6742 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 -0.4067 0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6062 -0.1987 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 2.2241 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 1.1435 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -0.1721 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 0.9616 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 2.6762 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 1.1170 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 2.5205 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 3.2872 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -2.0533 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -1.2700 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 1.8222 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 0.2527 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 3.0911 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 2.2916 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -1.5500 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -2.5016 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -0.7316 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.1959 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.9908 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 1.7302 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 0.8928 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -1.4038 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -0.4617 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 0.3444 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 -0.9975 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -1.8938 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -2.5313 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -0.3172 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 2.0226 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 0.0567 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 0.6430 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -2.4306 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9659 -1.3036 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3101 -0.9783 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 58 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 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 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481657 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 15 41 28 50 38 32 48 22 18 20 46 19 7 17 34 3 11 44 35 21 27 37 16 52 9 47 2 33 10 36 31 12 25 39 45 51 8 4 24 13 6 14 42 53 49 40 43 26 30 23 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 11 0.28 15 0.06 18 0.45 2 -0.57 23 0.28 25 0.28 26 0.28 3 -0.68 4 -0.68 5 -0.68 55 0.4 58 0.4 59 0.4 60 0.4 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 6 7 11 13 16 rings 6 10 12 19 21 24 25 rings 6 6 7 8 9 15 18 rings 6 8 9 10 12 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 033010B900000001 > <PUBCHEM_MMFF94_ENERGY> 96.0903 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.18 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18341601651850514808 11089746 13 17561359587355045809 11646440 116 17346604079417700259 12035758 1 17989197153839965514 12107183 9 17612304156846813688 12166972 35 17603589646475341388 12236239 1 17603871095777219372 12403259 415 18273208703465034936 12596602 18 17603587456063177512 12633257 1 17632293514214906264 12788726 201 17775019984904055120 13009979 54 18187091624404733276 13140716 1 18198621236055377114 13224815 77 18410579487342343029 13402501 40 18342460331133334945 13583140 156 18341598292183866364 13862211 1 18410574020234051463 14178342 30 18267875981944690081 14251764 18 18412824711692771930 14341114 176 18334017206728422400 14790565 3 18196385920601097685 15048467 5 12175618473420150648 15196674 1 18410294730757462413 15295992 7 17845931952160068171 15788980 27 17676204675839192061 16728300 4 18044639915701682290 16945 1 18198328740545986964 17349148 13 17967535674696803511 17959699 21 11312051054454634074 1813 80 17095525042244936974 19784866 240 17167866352446370678 200 152 13551187814661585909 20261772 1 18271807951557721263 20871999 31 8646772196652354527 21033648 29 17845353510307271624 21267235 1 18335707118004894442 21637258 2 17022893541601942650 22182313 1 18059020453754944332 23402539 116 18059564802357922150 23522609 53 18118998890413277348 23559900 14 18335980895872670477 3004659 81 17603302665397821792 3472631 163 11239994568375558226 350125 39 18411419509931165344 392239 28 17846788429264344153 4340502 62 15051740806573066365 465052 167 18187375371481985635 474 4 14117505576314492842 5104073 3 18341614857835726424 5265222 85 18342745169802674750 59755656 215 18334858281737635295 7495541 125 18341612642017989400 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 12.1 2.13 1.32 0.51 0.28 -0.45 -3.46 4.84 -0.51 0.04 0.42 -0.07 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1077.72 > <PUBCHEM_SHAPE_VOLUME> 278.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041145: beta-Cortolone
