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Showing structure for CHEM045306: 3-methoxyestra-2,5(10)-dien-17β-ol
101963 -OEChem-10101916173D 49 52 0 1 0 0 0 0 0999 V2000 -5.3755 1.2343 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 0.0228 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 0.6057 -0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3251 -0.6757 0.4053 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8752 -0.8101 -0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0663 0.3995 0.4998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2228 1.8167 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 0.4142 0.4435 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3290 -1.7715 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 1.7402 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 -1.0841 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -2.1110 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 0.6995 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 0.2763 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 -2.2087 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -0.9169 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.5381 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -1.0788 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 1.3548 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 0.1771 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 0.3777 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -0.6195 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.7964 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 0.3702 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 1.8658 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 2.7512 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 0.6370 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 -2.6364 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -2.1277 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 1.9032 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 2.5763 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3284 -1.2582 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -1.4897 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -2.9820 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 -2.1514 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.6947 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -0.1238 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 1.6305 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -2.5373 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -2.9902 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 1.9633 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 2.2748 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 0.9871 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -1.8308 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -1.4601 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 2.2455 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0283 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 -0.1051 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 1.4637 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101963 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 14 -0.28 15 0.14 16 -0.28 17 0.28 18 0.28 19 -0.29 2 -0.36 20 -0.06 21 0.28 43 0.4 46 0.15 6 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 8 9 11 rings 6 14 16 17 18 19 20 rings 6 3 4 5 6 7 10 rings 6 5 6 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018E4B00000001 > <PUBCHEM_MMFF94_ENERGY> 56.514 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.616 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17762058044298942467 10498660 4 18335419054094749141 10616163 171 18412829101086480095 10967382 1 18411420587640616755 11578080 2 17025140839910412183 12236239 1 17676205784357466296 12403259 415 18410849997215104728 12403814 3 17603585223391891997 12507557 5 18408322202750003552 12788726 201 17416689042722654985 12838862 33 18339343211110359201 13140716 1 18195807599127717346 13224815 77 18411135827050873899 13402501 40 18411420630658867992 13533116 47 17240755156791702042 13583140 156 17022906761147568720 13862211 1 18411134779221583778 14251764 18 18186516627800762786 14790565 3 18411991272841278881 15099037 51 18411139160462369262 15196674 1 18411139181452045496 15536298 74 18343304759962834147 15788980 27 17168142321786619824 16945 1 18266452110254757107 17349148 13 18335136505713655608 18186145 218 18409162216563878892 19489759 90 16805318894546602884 19591789 44 18195809789276454763 200 152 17775849012206982008 21267235 1 18339088189296024123 21279426 13 18267587914509256326 21709351 56 18335978752662904293 23402539 116 18412541037471292238 23402655 69 18272369745864194647 23557571 272 18341339975871347215 23559900 14 18343015636114061056 2871803 45 18411136905113961005 3004659 81 18333736789479685566 335352 9 18411420622185101588 34934 24 18410853223072881203 350125 39 18410577305673406592 351380 180 18411419522979292218 3545911 37 18410294704908309989 4214541 1 18410294722167436913 4340502 62 16732989704083417890 474229 33 18411138052055170050 5104073 3 18338240362155617658 542803 24 17313106358371604252 58051976 378 18341614789248007396 59755656 215 18411141312046156806 59755656 520 17095521816017992971 6138700 20 18338521838039916070 9709674 26 18412272730706633590 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 11.51 2.07 0.85 8.07 0.43 0.21 -1.76 0.05 -0.64 -0.1 -0.29 -0.1 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 899.242 > <PUBCHEM_SHAPE_VOLUME> 231.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045306: 3-methoxyestra-2,5(10)-dien-17β-ol
