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Showing structure for CHEM042412: taxa-4(20),11-dien-5-α-yl acetate
22239693 -OEChem-03262311453D 58 60 0 1 0 0 0 0 0999 V2000 -3.0247 -0.7169 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3035 -0.3633 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 1.4445 0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1714 0.4324 -0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4066 -1.7600 -0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4869 -1.3487 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -1.0845 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 1.2187 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 1.3855 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 0.1419 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 1.1406 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -1.5881 -1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 0.6174 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 1.5834 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 0.5996 -0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0389 2.8852 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -0.4195 -1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 0.5253 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -1.7780 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 -2.1376 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 0.8320 -2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 1.9003 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -1.0625 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 -2.4477 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 0.7345 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -2.8367 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 -1.2932 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -1.6588 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 0.3506 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 2.0453 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 2.1473 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 0.4179 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 0.9002 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 2.1518 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -1.5054 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -2.5123 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 1.4595 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 2.6121 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 0.9008 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 3.1601 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 3.6248 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 2.9991 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 0.1541 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 -0.7999 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 -2.8678 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -1.3368 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -1.5470 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -3.2193 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -1.9436 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -1.8875 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 0.9788 -3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 0.8617 -3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 1.8174 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 2.5217 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 2.4224 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -3.1539 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 -2.6923 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -2.5305 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22239693 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 45 23 35 31 21 49 40 6 46 44 14 24 43 7 37 15 9 5 42 30 38 51 8 32 48 4 16 29 34 11 26 18 50 36 17 47 12 39 10 25 33 27 41 3 22 1 13 19 28 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 -0.28 11 0.14 13 -0.28 15 0.42 17 0.14 18 -0.28 2 -0.57 21 -0.3 22 0.14 23 0.66 24 0.06 4 0.14 51 0.15 52 0.15 6 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 3 6 19 20 hydrophobe 6 3 4 9 13 14 15 rings 6 5 6 10 12 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 1 > <PUBCHEM_CONFORMER_ID> 015359CD00000002 > <PUBCHEM_MMFF94_ENERGY> 93.1526 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18131071567288719059 10863032 1 18114194063770462130 11067466 332 18342171194008899032 11140007 195 12822754720734365172 11578080 2 18042388188733480117 12553582 1 17560793346918683645 12633257 1 18131636681974554467 12788726 201 18201166472952178785 13009979 54 17984707719157583882 13140716 1 18129378207180077329 13224815 77 18273214170862969785 13464513 79 18200034087027299670 13544653 18 18410575119745848115 14223421 5 18059855026220171625 14787075 74 18123479533476360765 15664445 248 18114749359707852637 15848702 105 18264783219244557356 16945 1 18121757672418442084 17492 54 18119831332890711732 20600515 1 17907005180687698698 20691752 17 17603874381368879769 21033648 29 15338839720930427555 23557571 272 17458611311801998509 23559900 14 18270404858619613767 2748010 2 16842751622048989580 2818148 4 17200265588805056862 3027735 51 14945008622815668339 3286 77 18412256212219806034 3323516 105 18202008771340430293 3797600 57 18341055202359552022 6669772 16 18054219102211845792 70251023 43 17313665923627234338 > <PUBCHEM_SHAPE_MULTIPOLES> 482.17 7.57 2.63 2.03 7.29 0.05 -0.37 3.62 -0.34 -0.21 0.6 -1.05 -0.21 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1000.459 > <PUBCHEM_SHAPE_VOLUME> 271.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042412: taxa-4(20),11-dien-5-α-yl acetate
