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Showing structure for CHEM030374: Yucalexin B16
14191181 -OEChem-03252310233D 50 53 0 1 0 0 0 0 0999 V2000 3.9073 -2.2023 -0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 -1.1169 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -0.5227 0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3371 0.9932 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6811 -0.4208 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6336 0.6280 -0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3995 2.1219 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 0.9925 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 2.0114 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 0.1857 -0.1756 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1832 0.5647 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -1.5653 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -1.8799 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 1.2105 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 -0.4578 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 -1.2776 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 0.7356 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -2.0071 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -0.8738 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 0.3835 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 1.4678 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 1.0293 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -0.5614 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.4817 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 2.1173 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 3.0998 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 2.0154 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.5407 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 2.2219 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 2.8099 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -2.4839 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -1.7761 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -2.7109 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -2.0130 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 1.6436 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -1.1709 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 0.5291 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -0.7185 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 0.7293 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -2.0426 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 -2.9486 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 1.4386 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -0.1769 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 0.0317 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 1.1878 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 1.3802 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 2.5266 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 0.3570 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 2.0341 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 1.0631 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 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 16 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14191181 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 32 13 8 35 5 39 31 37 28 9 33 38 2 17 10 3 25 7 40 19 20 11 24 18 15 4 29 36 34 16 12 26 27 14 21 22 23 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.2 11 0.06 12 0.06 14 -0.29 16 0.45 17 -0.29 18 0.06 19 0.45 2 -0.57 35 0.15 39 0.15 4 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 3 11 21 22 hydrophobe 6 3 4 5 6 7 9 rings 6 3 6 11 13 18 19 rings 8 4 5 8 10 12 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00D88A4D00000001 > <PUBCHEM_MMFF94_ENERGY> 91.6821 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.475 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18334005112332755347 10366900 7 18341893030256730096 10498660 4 18333725797476772301 10616163 171 18411142467160237806 10646746 165 18412260666317091744 10863032 1 18272368663500800458 10967382 1 18409730694166752782 1100329 8 16753810863541376619 11132069 177 18334851714626754881 11578080 2 17559380556345075721 116883 192 18265053540069985052 12011746 2 18411980273492707492 12403259 415 18341325669435627913 12403814 3 17385720292603626565 12553582 1 18334583459601832701 12788726 201 18113900399730131512 13140716 1 18411421674378482995 13224815 77 18410855473050058440 13583140 156 18059844091106796565 14289901 80 17417520431973121993 14790565 3 17906458727556786645 15196674 1 18410011009433637414 15375358 24 18114183068591030320 15536298 74 18341891883300151110 15788980 27 17967813825479661820 15848700 24 18410567422615756244 1601671 61 18408888447354830196 16752209 62 17968364680926795669 16945 1 18409164411324192361 17349148 13 18337096956204525847 17357779 13 18262221301058970981 1813 80 17531252755030064940 18186145 218 18343022155694574257 19862831 5 18187358818583042173 200 152 17132398319400703906 20281475 54 18341334418151939556 20645477 70 18060142024862584862 20691752 17 17603869948899261619 21267235 1 18337681900553913039 21421861 104 17823690859624371490 221490 88 18191030203561287667 2334 1 18410012177781000675 23402539 116 18187358822820195172 23493267 7 17241050890432470625 23557571 272 18343588459885585063 23559900 14 18411416177400209302 2748010 2 18410859879681456823 296302 2 18410295817658377984 3286 77 17989200443310400544 335352 9 18194120720282883047 34934 24 18333726892709009892 350125 39 18411706491551451449 474 4 16299523866815387220 495365 180 17702926089754457384 5104073 3 18412544292893245810 633830 44 17458629982182699749 69090 78 18411133645534658519 7364860 26 18194122056234600124 9709674 26 18409169921804078494 9981440 41 17183342258076468641 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 8.48 2.2 1.18 0.39 0.32 -0.41 0.9 1.53 -0.38 0.24 -0.19 -0.23 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 958.097 > <PUBCHEM_SHAPE_VOLUME> 240.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030374: Yucalexin B16
