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Showing structure for CHEM024606: 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene
131751057 -OEChem-09042102593D 43 44 0 0 0 0 0 0 0999 V2000 -2.4320 -2.2564 -1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.1010 2.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 2.1614 -2.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 3.5401 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 1.4046 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -1.0609 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 0.8440 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -0.4697 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 2.1725 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 2.3112 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -2.1817 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -1.9333 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -0.7491 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -2.4938 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 -1.3096 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -2.7660 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 -0.5982 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 -2.0670 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.1000 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 0.0938 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 1.4904 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 1.4841 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 2.1825 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7162 0.5872 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.5590 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -1.1876 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0974 1.5223 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2554 2.5625 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 3.0207 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2272 2.7033 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 1.7610 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 3.1650 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -3.1736 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -1.0725 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -3.8519 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -2.6059 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -0.4328 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -0.4370 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 2.0107 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -2.8719 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 0.1970 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 1.5214 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 3.8444 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 40 1 0 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 7 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 8 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 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 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751057 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 21 5 19 14 32 20 27 18 29 9 15 12 4 17 26 23 6 28 10 11 13 16 22 2 8 1 7 25 24 31 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.53 11 0.03 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 -0.18 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 0.08 25 0.15 26 0.15 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 41 0.45 42 0.45 43 0.45 5 0.14 6 0.03 7 -0.29 8 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 donor 1 3 donor 1 4 donor 3 5 9 10 hydrophobe 6 17 19 20 21 22 23 rings 6 6 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 954 > <PUBCHEM_CONFORMER_ID> 07DA5C9100000003 > <PUBCHEM_MMFF94_ENERGY> 64.6068 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.527 > <PUBCHEM_SHAPE_FINGERPRINT> 10673678 19 18200878366841387785 11640471 11 18269838773635601570 11796584 16 11311473772817662805 12173636 292 18192435392306955079 12403259 118 18409722954994622275 12403259 327 16805608049109585722 12422481 6 18042666339420996320 12633257 1 16226045647397161360 12788726 201 17688041120492000751 12824470 246 9583524217627800343 13583140 156 18115883905763631363 13965767 371 18187913032837032784 14251764 30 11675424190253889200 14251764 75 18340782527840227617 14468879 13 18189059844485842689 14674994 50 13678483558366469292 15238133 3 17603591798923635390 15295992 7 17967821530645950466 15420108 30 18269813438109313042 15664445 248 13542166278168247419 17810953 82 18339646624969915377 17980427 23 18056167286138987978 18335252 114 18122899833509122829 20291156 8 8790616896225212306 20715895 44 18269266860037850385 21033648 29 17023465223424492717 21304253 335 18341891844576769825 21315763 76 18338504245452977577 21475661 188 17822291236972164029 21731516 1 9654485577541136690 21864079 5 18265057010287417980 22149856 69 17917718977283187747 22749437 52 18265613376193183034 23227448 37 18408321094970240079 23503958 8 11098395045787494396 235170 7 13973670690620730193 23559900 14 17489591130326067774 4409770 3 14597460642570909839 474 4 18260267442942070395 57724786 102 17676490596777116820 6328613 192 17972878335996149140 9981440 41 18051967323651217514 > <PUBCHEM_SHAPE_MULTIPOLES> 449.85 10.14 3.72 1.56 10.5 0.84 0.09 9.25 -0.48 -1.61 0.89 0.41 0.27 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 959.056 > <PUBCHEM_SHAPE_VOLUME> 250.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024606: 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene
