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Showing structure for CHEM030470: alpha-Santalal
5321103 -OEChem-03242316243D 38 40 0 1 0 0 0 0 0999 V2000 -4.4204 -1.6205 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -0.7033 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -0.3697 0.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9030 0.5343 1.0897 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0876 -0.3066 -0.3263 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9062 0.9136 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 0.2676 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 1.7205 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -1.8478 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 0.1066 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -1.4068 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 0.8494 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 1.2619 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 0.5244 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 0.9167 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -0.8404 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -0.9344 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 0.6703 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 1.4865 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 -0.4621 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 1.0163 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 2.4801 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 2.1814 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.7754 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -1.9921 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -1.6953 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -0.7877 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 0.7224 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -1.9538 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -2.1608 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.0011 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 1.7790 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 0.3016 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 2.2576 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 0.8976 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 1.9283 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 0.2320 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 -1.1645 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5321103 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 23 5 15 14 25 20 11 4 18 2 12 24 9 22 8 7 3 19 21 17 13 16 10 1 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 12 0.14 13 -0.29 14 -0.12 15 0.14 16 0.5 17 0.1 18 0.1 2 -0.19 3 -0.19 34 0.15 38 0.06 4 -0.19 5 0.09 7 0.09 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 15 hydrophobe 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051318F00000006 > <PUBCHEM_MMFF94_ENERGY> 66.0349 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18040436620081405617 11132069 177 18343017796461186725 12932764 1 18334573512631382221 13224815 77 18343579664061620693 13296908 3 16702302347626916989 13693222 15 18186519878336826513 13705890 14 14562535063250382680 14289901 80 18040432170606186453 15309172 13 14189576338833050069 15375462 189 18334014978083566057 16945 1 18040985203838668092 18186145 218 18343581828530166789 19050596 39 18408039606939627737 200 152 17676480649126307357 20261772 1 17773878786703440567 20279233 1 15841549661290608645 20281475 54 18260827094734836299 20559304 39 18260828155470673000 20645477 70 15864069840854051576 21503847 285 17775292650781333536 21730867 7 17917714556516348574 2255824 54 18113341941990189836 22854114 111 18334010609764391008 23402539 116 18334008380655148605 23402655 69 18041278772937109693 23559900 14 17916873404630936143 3060560 45 18060422382925960212 5104073 3 18272088314148504515 581208 293 17676483947534538178 81228 2 16197016388655894519 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 8.22 1.64 1.27 10.08 0.31 0.02 -0.01 0.92 0.05 0.17 -0.78 0.29 -0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 689.4 > <PUBCHEM_SHAPE_VOLUME> 187.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030470: alpha-Santalal
