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Showing structure for T3D4745: Norethindrone
6230 -OEChem-02282312573D 48 51 0 1 0 0 0 0 0999 V2000 4.6613 -0.6933 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -0.8407 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 0.7693 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2400 -0.2344 -0.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0468 1.0605 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7593 -0.2815 -0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4645 -1.5644 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -0.2271 0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4067 1.9313 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.3800 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 0.0046 -1.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8011 1.2732 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 2.1194 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.2387 -2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.3403 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 1.0164 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -1.2180 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -1.0322 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 -1.7292 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 0.7540 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -0.6198 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -1.6869 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 0.3334 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 1.4684 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -0.6475 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -2.0063 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -2.2973 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 2.4841 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 2.6434 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -1.1614 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -2.3430 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 0.4711 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 1.7625 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 1.4166 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 3.0743 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 1.8082 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 1.1666 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 -0.5193 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 0.4170 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 2.8041 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.0396 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -2.0259 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -0.9202 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.6004 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -2.1126 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 -2.5405 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 1.5001 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.2678 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 44 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 12 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 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 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 20 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 3 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6230 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 11 0.14 15 0.14 16 -0.28 18 -0.2 19 0.06 2 -0.57 20 -0.14 21 0.49 22 -0.18 44 0.4 47 0.15 48 0.18 8 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 5 3 4 8 9 12 rings 6 11 16 17 19 20 21 rings 6 3 4 5 6 7 10 rings 6 5 6 11 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0000185600000001 > <PUBCHEM_MMFF94_ENERGY> 63.8962 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.708 > <PUBCHEM_SHAPE_FINGERPRINT> 11089746 13 14476961160008569995 11132069 177 17846773005735953781 11552529 35 17131548478849608775 11796584 16 16370999750587908515 12236239 1 18113625551892492972 12403259 415 17561079186035808592 12403814 3 18272367581881302341 12553582 1 18342173371340975591 12633257 1 17774713242591841945 12892183 10 18261377924322307536 13009979 54 18188493450374850924 13140716 1 18128816524299919719 13224815 77 18413668023883632309 13533116 47 17895188883632056995 13583140 156 18041539404337091708 13675066 3 17275103920600433533 14081887 123 17846490401235598435 14178342 30 17984986998820437600 14223421 5 18342177704810093901 14341114 176 18410862070125099888 14787075 74 18045498874774009468 14790565 3 17693378158323498816 15196674 1 18272932747362745189 15375462 189 18335978735456485529 16945 1 18200589194396923076 17349148 13 18260547826928574423 17492 89 18262516983482074099 1813 80 18040444308378898885 18186145 218 16845572006834092790 19862831 5 8286204946129922413 200 152 14345794972345110765 20028762 73 17845090852147521375 20261772 1 18130790074699492687 20739085 24 18341623658255727429 21033648 29 17059766715705102801 21069387 34 16950285065877935720 21267235 1 18343030990168086711 21421861 104 18337394842103861202 22182313 1 17844814680758270213 23503953 91 17632295700785770193 23557571 272 17917998239238300117 23559900 14 18057608668319928894 2748010 2 17771062692284002996 2838139 119 14188467924128246003 312423 11 18187936049065586188 33382 64 17095530604042936699 3472631 163 13614249153232602795 4340502 62 17749387118234380568 465052 167 18408892844810588547 474 4 14188989229477592370 5104073 3 18341327816729385592 7064713 232 17489872652620823307 7097593 13 17901374598342030130 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 9.41 2.14 1.55 3.93 0.62 -0.21 -2.72 -3.43 0.25 -0.35 -1.05 -0.7 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 949.149 > <PUBCHEM_SHAPE_VOLUME> 240.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4745: Norethindrone
