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Showing structure for CHEM024868: 6,7-Dimethoxy-7-epirosmanol
131751086 -OEChem-03242310243D 58 61 0 1 0 0 0 0 0999 V2000 -1.5801 -0.5564 1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 -2.2401 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -2.5033 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.5605 2.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 3.0274 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 2.2800 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -0.0159 -0.5904 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8876 1.0617 0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2619 0.3591 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -1.1799 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2054 2.5016 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 1.7990 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 0.7106 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -1.7353 0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6826 2.8126 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 0.7762 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -0.6494 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 -0.5756 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 0.2534 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 1.6838 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.0026 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -0.0216 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 1.3192 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -3.0073 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 -0.4284 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -3.7821 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -1.1551 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -1.2920 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -0.2370 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 2.7134 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 3.2238 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 2.0901 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 1.8447 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -2.3472 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1846 2.8450 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 3.8152 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -0.5335 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 -0.2849 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 -1.6191 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 0.8489 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 0.6132 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 -0.7766 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -2.0548 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -3.9375 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 -2.4748 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -3.2629 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 0.4585 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -4.4581 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 -3.7998 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -4.2014 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 3.4790 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 3.0788 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -2.1143 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 -0.5431 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 -1.3556 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -2.2567 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 -1.4942 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -0.7783 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 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 20 2 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 21 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751086 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 8 7 2 12 11 1 5 10 4 6 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 10 0.56 13 -0.14 14 0.42 16 0.66 17 -0.14 2 -0.56 20 0.08 21 -0.15 22 -0.14 23 0.08 24 0.28 25 0.14 26 0.28 3 -0.56 4 -0.57 43 0.15 5 -0.53 51 0.45 52 0.45 6 -0.53 8 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 25 27 28 hydrophobe 3 9 18 19 hydrophobe 6 13 17 20 21 22 23 rings 6 7 8 9 11 12 15 rings 8 1 7 8 10 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 36 > <PUBCHEM_CONFORMER_ID> 07DA5CAE00000003 > <PUBCHEM_MMFF94_ENERGY> 119.366 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.79 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18189611812160362765 10906281 52 18266191534219883989 10948715 1 18260542278157674301 10967382 1 18409728430650227636 11315181 36 17774999043412918354 11578080 2 17485917837849372577 12403259 226 18337105782288777909 12403260 363 18337660949798265380 12422481 6 18193305042133645459 12553582 1 18265628602189721138 12592029 89 18261673671032413131 13140716 1 18337396049131836243 13224815 77 17988928915820760776 13583140 156 17167865244466225432 14142880 1 17986680272534076257 14223421 5 18194125337784247408 14790565 3 18339653234798444525 15163728 17 16300335078588917373 15420108 30 16043382303243350368 16752209 62 18411972547136938746 16945 1 18261659420715728307 17349148 13 18272365339644525706 17492 54 18187914033305632133 17492 89 18189616210703285538 19591789 44 18338515373639141663 200 152 17846212254631851060 20775438 99 16762208353914281775 21033648 29 17987496179271434920 22182313 1 18120085336960580393 22907989 373 18190198916872915293 2334 1 18121218950602228399 23402539 116 18341317903881224580 23419403 2 15551597582747186339 23559900 14 18411132567946416096 238 59 17177103212630617213 2748010 2 18266177429768479143 335352 9 18408885109579529588 350125 39 18410020939466779312 352729 6 18411986836360984446 5104073 3 18337673121993883384 57527585 103 18193022385571792915 59755656 215 18261670360266573805 9709674 26 18411134770773996244 9981440 41 18265044747950774603 > <PUBCHEM_SHAPE_MULTIPOLES> 541.01 8.28 3.53 1.48 9.3 1.11 -0.37 0.14 1.79 -1.35 0.23 -0.92 0.24 0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 1183.644 > <PUBCHEM_SHAPE_VOLUME> 292.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024868: 6,7-Dimethoxy-7-epirosmanol
