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Showing structure for BMDB0002697 (19-Norandrosterone)
9548753 -OEChem-12282220343D 48 51 0 1 0 0 0 0 0999 V2000 -4.8644 1.1614 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 0.1421 1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -0.7827 -0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2961 0.4501 0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9365 -0.6795 0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7409 0.3996 -0.3386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6508 0.5917 -0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4239 -0.9301 0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4291 1.7874 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 -2.0885 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 1.7989 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -2.1429 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -1.7982 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 1.5930 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -1.0137 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 0.3069 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -1.1855 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 0.7105 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 1.5002 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 0.1792 -0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5488 -0.7638 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 0.3756 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -0.6167 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 0.4342 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 -0.9664 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 2.0193 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 2.6058 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -2.9490 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -2.1862 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 1.8027 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.7331 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -3.0677 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 -2.1895 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -2.7115 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -2.0580 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 1.6505 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 2.5332 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 -1.9421 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -1.0599 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 -1.3998 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 -1.5220 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 1.6236 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 0.7556 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -0.1218 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 1.6157 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 2.3362 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 0.1270 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 -0.7019 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9548753 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.57 16 0.45 17 0.06 2 -0.68 20 0.28 48 0.4 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 5 5 7 13 16 17 rings 6 3 4 5 7 9 11 rings 6 3 4 6 8 10 12 rings 6 6 8 14 15 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0091B3D100000001 > <PUBCHEM_MMFF94_ENERGY> 52.64 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.616 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18337666511680693199 10411042 1 16898212539496777414 10608611 8 18336546023479993053 10616163 171 18412549829274992039 10759866 29 17968383459082573892 10967382 1 18411140208065215318 11132069 177 18411982463878633298 11578080 2 16952524680917258854 12236239 1 17489587836238463213 12403259 226 18336261263286129468 12403259 415 18335134302432797996 12403814 3 17821728338816592397 12507557 5 18261103084970023948 12592029 89 18333450924281520802 12670546 56 16588292904605725180 12839892 36 18338220605844431074 128620 24 17967816045829982861 13140716 1 18338794649455303952 13214271 11 18343584045133945503 13224815 77 18410009940118564926 13583140 156 16950826064385291324 13675066 3 18059856177302795522 13862211 1 18338513148661628299 14178342 30 18123464986965818488 14223421 5 18338519616660472918 14787075 74 18263645224203725187 14790565 3 18267033914972826068 15163728 17 15193620546256027793 15196674 1 18411141350352423214 15219456 202 18409168796685982415 15375358 24 18409169896160719315 15536298 74 18271812289480101430 15788980 27 16950277391082496946 16945 1 18265609879762834479 17349148 13 18260545628253101632 17492 89 18337110072945977634 1813 80 17240491311759117845 18186145 218 18409167692953162574 19050596 39 18409167722822748064 19591789 44 18267587003432974167 19784866 9 18411139117011595202 200 152 18130783473656434215 20510252 161 18271811193920510897 21267235 1 18338528507237753998 21421861 104 17969782969153300946 221490 88 18338808818726863326 23402539 116 18342170089806606878 23557571 272 18200327609376979871 23559900 14 18341333301988112774 2748010 2 18410291449333701255 296302 2 16200430286476667766 335352 9 18339365162614025102 34934 24 18411416177300099307 350125 39 18410296917544883460 3545911 37 18411422782379409014 3680242 22 18335703780514508826 4214541 1 18410295808894422049 5104073 3 18409451413918136368 58051976 378 18413106134723732260 59755656 215 18340211774072881366 633830 44 18273217491020357124 69090 78 18341330071645068558 7364860 26 18270403763603621006 77779 3 18410860974871464111 8809292 202 18260837024425282059 9709674 26 18410864256348382278 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 9.45 2.16 0.92 2.49 0.35 0.18 -1.06 -1.27 -0.09 0.03 -0.16 -0.12 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 852.738 > <PUBCHEM_SHAPE_VOLUME> 220.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002697 (19-Norandrosterone)
