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Showing structure for CHEM041680: Schisandrin
23915 -OEChem-03252320093D 63 65 0 1 0 0 0 0 0999 V2000 0.3510 4.3377 -1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -2.2565 1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -2.1976 -1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -0.5157 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -0.1655 0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.4609 0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -2.2102 -0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 3.2812 -0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6127 3.2562 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7220 2.0064 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 2.0393 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 0.7937 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 0.8740 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 3.6309 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 4.5398 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -0.2046 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -0.1617 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 0.6581 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 0.8532 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -1.2936 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -1.1946 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -0.4274 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -0.1782 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 -1.4029 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 -1.2035 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -2.0399 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -1.9822 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 0.0917 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 0.5014 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 -3.6173 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -3.3512 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 3.2556 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 2.2572 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 1.7341 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 2.3060 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 1.7398 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 4.6437 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 2.9349 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 3.6399 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 4.5990 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 5.4351 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 4.5660 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 4.4383 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 1.4136 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 1.6559 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -2.8402 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -1.0820 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -2.0733 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -1.0604 -2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -1.9422 -3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -2.8224 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -0.3657 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 1.1687 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 -0.0674 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 1.5619 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 0.4177 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 0.0339 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -3.3790 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -4.0235 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -4.3745 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -3.8274 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 -4.0673 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -3.0698 0.8855 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 26 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 19 2 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 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23915 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 12 15 17 11 2 13 20 22 9 10 8 1 14 7 3 21 16 6 19 4 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 0.14 11 0.14 12 -0.14 13 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.08 25 0.08 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 4 -0.36 43 0.4 44 0.15 45 0.15 5 -0.36 6 -0.36 7 -0.36 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 12 16 18 20 22 24 rings 6 13 17 19 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00005D6B00000005 > <PUBCHEM_MMFF94_ENERGY> 171.5505 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.774 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18194670484676259704 10871710 139 18191043230577229452 1100329 8 18339084894797372545 11045515 52 18261110759712689189 11578080 2 18122310615061705592 12236239 1 18410857650598841275 12422481 6 17767986237506621521 12553582 1 18410286999811152318 12741549 16 17022897969170393700 12788726 201 18337395915929782458 13004483 165 18337944572094859800 13140716 1 18266744769558538560 13583140 156 18040726883331447723 13965767 371 17695377796359163824 14787075 74 18187368761606574530 14955137 171 18341907319629085707 15420108 30 17909282277379443905 17349148 13 17967249789633010618 18393751 57 18125980889145914778 18681886 176 18201150057524005687 20567600 347 17545872089508795209 20600515 1 17489043620590067705 20691752 17 17897721196455123493 20764821 26 16105012811765749151 21033648 29 17275092960044978459 229495 10 17314491665908928311 23559900 14 18342170115571155449 25147074 1 17987244520385096571 34934 24 18410571773248782826 463206 1 18335708281624416851 469060 322 18334019372083530040 474 4 17903633325911401412 57527306 92 18410849958317448521 7164475 11 18193837046705195326 84936 182 17907865354946744693 > <PUBCHEM_SHAPE_MULTIPOLES> 596.88 8.19 5.21 1.59 1.14 4.3 0 -5.14 0.12 -0.63 -0.24 0.04 -0.33 -1.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 1270.242 > <PUBCHEM_SHAPE_VOLUME> 334.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041680: Schisandrin
