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Showing structure for CHEM020201: beta-Estradiol 17-propionate
19571 -OEChem-10091914443D 52 55 0 1 0 0 0 0 0999 V2000 3.9174 0.6356 0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 -0.6091 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0468 0.5910 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.2727 0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6905 -0.9701 -0.3262 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7791 -0.9051 0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4341 0.3370 -0.5886 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8825 -0.1263 -0.3657 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8767 1.5022 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.1348 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.6314 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -1.6205 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -2.1587 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 0.5035 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 0.4115 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 -2.0914 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -0.7518 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 1.6136 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -0.6739 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 0.2906 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 1.6749 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 0.5325 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1787 1.1942 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 0.8508 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.0120 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -0.8089 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 0.1902 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -0.0063 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 1.4312 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 2.4172 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -3.0399 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -2.3820 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 1.9314 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 2.4594 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 -1.7907 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -2.1737 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -3.0663 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -2.2442 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 1.3993 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 0.6518 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -0.3322 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 -2.3063 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -2.8762 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 2.5275 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 -1.5668 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 2.6238 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 2.2282 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 1.0916 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 1.5039 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 0.9495 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3040 1.5199 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8556 -0.1791 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19571 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.66 21 -0.15 22 0.08 23 0.06 3 -0.53 44 0.15 45 0.15 46 0.15 49 0.45 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 24 hydrophobe 1 3 donor 5 4 5 8 10 12 rings 6 15 17 18 19 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00004C7300000001 > <PUBCHEM_MMFF94_ENERGY> 71.625 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.618 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187646933716667440 10411042 1 17761492895591355787 106641 1 18187370948082408825 10906281 52 18115041774187123150 11578080 2 16589689172408550143 12011746 2 18341612599162787557 12403259 415 18342447120173141785 12616971 3 16878226450160102518 12788726 201 17560240202417875657 12838862 33 18336248094958545965 13073987 5 18262238807593491353 13140716 1 18263644146282952405 14251764 18 18410571795245826347 14341114 176 18337398149850787667 14617045 38 18410015420528651983 14790565 3 18263929993794976396 14856354 85 16008756822358394347 15048467 5 18343301474618859880 15183329 4 12247684859224569092 15196674 1 18337108965086254695 1601671 61 18410009935997742364 17980427 23 17894915191420618206 1813 80 16660649518287650455 18608769 82 18338801217014518827 19784866 170 18408039606559949290 20281389 69 18334011675005873196 20681677 155 18334011700707112027 21033648 29 18058998610205300648 21150785 3 14476957909077146448 21236236 1 18339640143542356551 21267235 1 18335710468068887767 21279426 13 18268713805446239374 21421861 104 17823123533046833346 21521721 280 18202283628310731792 22224240 67 18335416889341366282 23402539 116 18261106413754125926 23559900 14 18272363217556551321 293599 30 18341893000313414494 3004659 81 18335424505168221270 3009799 131 16989125357542909296 335352 9 18410293639767145973 34797466 226 17703795816748601164 34934 24 18410289207398092158 350125 39 18409731785241582693 3545911 37 18411139125886353061 4073 2 18114186380285557738 4093350 32 17274826814143741406 4325135 7 17822010913141569324 4340502 62 18409166593668498382 4463277 17 18411700989170973916 5104073 3 18261395486048078867 59755656 215 18339648850163823806 6328613 192 18343867701389917049 > <PUBCHEM_SHAPE_MULTIPOLES> 476.3 15.69 2.04 0.84 9.96 0.65 -0.16 -5.84 -1.48 -0.86 0.1 0.31 -0.08 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 1024.808 > <PUBCHEM_SHAPE_VOLUME> 261.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020201: beta-Estradiol 17-propionate
