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Showing structure for CHEM016445: Lynestrenol
5284486 -OEChem-10091911343D 49 52 0 1 0 0 0 0 0999 V2000 3.2531 0.1455 -1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -0.8804 -0.2263 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9712 0.3401 0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2961 -0.8581 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0170 0.4310 -0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2770 1.6021 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 -0.0370 -0.4495 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0244 -2.0715 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 1.7048 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 0.5167 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 -1.5544 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -2.1002 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 0.4598 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 -0.7762 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -2.0542 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 1.7571 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 1.6690 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 0.7236 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 -0.7971 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 0.4342 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 1.3451 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 -0.8615 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -0.8475 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 0.3571 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 1.6002 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 2.5023 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -2.9328 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -2.3936 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 1.9313 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 2.5667 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.6282 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -1.7637 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -2.0844 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -3.0096 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -2.1718 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 1.3628 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 0.5337 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 -0.3923 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 -2.1282 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 -2.9336 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 1.8744 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 2.6616 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 2.5689 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 1.6293 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 1.0987 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 -1.7478 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 0.5906 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3099 0.2805 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 1.8967 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 16 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 15 1 0 0 0 0 14 19 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 3 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284486 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.14 14 -0.28 15 0.14 18 -0.2 19 -0.29 20 0.14 21 -0.18 45 0.4 46 0.15 49 0.18 7 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 21 hydrophobe 5 2 3 7 8 11 rings 6 10 14 16 17 19 20 rings 6 2 3 4 5 6 9 rings 6 4 5 10 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050A28600000001 > <PUBCHEM_MMFF94_ENERGY> 55.8442 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.616 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17632293488508432417 10498660 4 18410576154242155229 10616163 171 18338519741499711727 10967382 1 18337674101040808115 11132069 177 18333454243974495148 11578080 2 16986860488239181915 12011746 2 18342457045103590877 12236239 1 17603299384438355520 12403259 415 18131062766890200025 12403814 3 17385720296761365837 12500047 106 18413103991624923595 12788726 201 17631737049630967408 13140716 1 17977673335351266571 13224815 77 18201721747308184227 14790565 3 18192436496678000628 15196674 1 18410855434580073011 15375358 24 18413671326808382854 15536298 74 18341894056474488099 15788980 27 15502372331206966200 1601671 61 18335420170833809804 16752209 62 18409161100405164393 16945 1 18337392754839341315 17980427 23 17750233776521353964 18186145 218 17989490706169870675 18608769 82 18337674234870778763 200 152 17703788128830643213 20645477 70 17489595519824407502 21029758 11 18344144804422327081 21033648 29 17846487162687923873 21267235 1 18338244781729971651 21421861 104 17750501893901847858 21452121 103 18412819184428623290 23402539 116 18341043094677816044 23402655 69 18272930505600624815 23557571 272 18201441427572148706 23559900 14 18341614789817738934 2748010 2 17834116720683446411 296302 2 18411419509619597667 300161 21 18334288752099609613 3004659 81 18261957336864573878 335352 9 18265616481074938150 34797466 226 17489874863996393333 34934 24 18410288129540460506 350125 39 18338521936723515009 3545911 37 18410294717814323913 4072396 5 18335689547356899378 474 4 16878518954528452772 495365 180 17560504158101581666 4990 188 17917715668944520333 5104073 3 18408606928863957875 542803 24 17346882234748804257 59755656 215 18410579445031246582 69090 78 18413105048492865927 9709674 26 18411986866505416055 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 10.31 2.19 0.97 1.66 0.5 0.01 -3.1 -0.82 0.5 0.1 -0.65 -0.08 0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 911.116 > <PUBCHEM_SHAPE_VOLUME> 233.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016445: Lynestrenol
