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Showing structure for CHEM003748: Mestranol
12598371 -OEChem-10091906523D 49 52 0 1 0 0 0 0 0999 V2000 4.8898 -0.9161 1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 0.0664 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -0.4288 0.5875 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9067 0.7744 -0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4072 0.9136 0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0363 -0.2353 0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3184 -0.3732 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8462 -1.7109 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.9358 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -1.6476 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 1.2995 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 2.1295 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -0.3656 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 -0.2559 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 2.2974 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 1.0122 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -0.6812 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -1.3967 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 1.1050 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 -1.2901 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -0.0397 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -1.0440 -2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7383 -1.1487 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 0.6226 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 1.0387 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.4463 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -2.5895 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -1.8744 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 2.4030 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 2.7152 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -2.5441 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -1.7240 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 1.6936 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 1.5856 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 2.0042 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 3.0465 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.3377 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -1.2507 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 0.5137 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 3.0260 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 2.7122 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -0.4334 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -2.3935 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 2.0825 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 -2.2244 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -1.3659 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4856 -1.7642 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -1.6986 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7945 -0.8767 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 6 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 24 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 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 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 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 22 3 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12598371 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 14 -0.14 15 0.14 16 -0.14 17 -0.2 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.18 23 0.28 42 0.4 43 0.15 44 0.15 45 0.15 46 0.18 6 0.48 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 5 3 4 6 9 11 rings 6 14 16 18 19 20 21 rings 6 3 4 5 7 8 10 rings 6 5 7 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00C03C6300000001 > <PUBCHEM_MMFF94_ENERGY> 88.4703 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18041007223608513321 10498660 4 18335416829396726404 11961588 58 17750537203276134156 11963148 33 18334570261468863787 12011746 2 18408325484294791975 12107183 9 17761771767742876569 12236239 1 17675924274614783351 12516196 113 18343299301602999353 12553582 1 18336533985008337709 12778500 126 16414653561613234187 12788726 201 18187362074226755977 12916748 109 18411419505715027024 13140716 1 18265325286634676850 13224815 77 18409162207942438620 13533116 47 16271934787469291462 13675066 3 17775278361630451896 13862211 1 18408599271438389099 14178342 30 18123174715748347240 14341114 176 18341619239208665865 15196674 1 18409444795526766457 15536298 74 18341893021640668308 15848702 151 17774731874223379534 15927050 60 17547575237294478229 16945 1 18265319625978517724 17349148 13 18113057134071183229 17492 89 18117267056535827907 17844677 252 18413112744763277449 1813 80 17821450153331455509 18222031 100 18411132554823786589 19141452 34 17917991715536561583 200 152 18342734135562296353 20028762 73 18272365425681918703 20261772 1 18343014519258689207 21033648 29 17417515939853977753 21267235 1 18409736162103147719 21421861 104 17752196198043471579 21641784 216 17676497098782896117 221357 26 18272938202224327764 2297311 6 18342468010424220493 23402539 116 18341885308390887063 23522609 53 18044405779696330373 23557571 272 18271535199543590061 23559900 14 18343582962327803388 239999 70 18413110580531887188 2871803 45 18335136488122368725 3004659 81 18333735727441108725 312423 11 17750231400876742818 335352 9 18409728469948472917 3411729 13 18194958771893783816 34797466 226 18131075960428300900 350125 39 18409727357156882072 46194498 28 18131079220973182292 465052 167 18334013904046498683 474 4 17313672680223013108 4990 188 18272374148680498334 5104073 3 18411132528553239473 5281201 14 18060706065668795988 5283173 99 17677879164041507965 542803 24 17561365093371075027 59755656 215 18410295787625710543 633830 44 18412821416988846934 8863177 126 17606414387296604547 9709674 26 18340490074778733046 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 12.3 2.05 1.2 11.8 0.7 0.04 -3.56 0.75 0.01 0.17 -2.02 -0.37 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1000.421 > <PUBCHEM_SHAPE_VOLUME> 252 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003748: Mestranol
