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Showing structure for CHEM034145: Vulgarolide
13993176 -OEChem-03252301223D 40 42 0 1 0 0 0 0 0999 V2000 1.0963 -1.8812 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 -1.5122 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -1.8191 -1.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 2.4978 -1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 -2.0063 -0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 0.3909 0.9007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6448 -0.5078 0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8283 -0.5430 0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0492 0.1830 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 0.7207 0.4047 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2691 1.8978 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -1.2893 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.0207 2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 1.5569 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -2.1065 -0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5992 2.7685 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 2.3990 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 0.0519 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 -1.2755 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 0.4953 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 -0.2280 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -0.9539 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 0.7159 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 0.6130 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.3419 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 2.5020 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 2.1487 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -1.3754 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 -1.6798 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.0928 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.5135 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 0.2194 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 1.9500 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 0.9340 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -3.1697 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 3.3966 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 3.3975 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 1.4699 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -0.0960 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 -2.6036 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13993176 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 46 16 55 6 1 15 56 10 48 26 28 70 38 5 24 3 44 71 36 39 76 42 21 7 51 54 67 75 37 14 63 45 64 31 77 32 72 69 9 22 41 66 17 60 23 18 19 20 35 43 4 65 40 30 53 74 49 73 8 59 33 12 50 57 13 58 62 34 29 11 52 27 25 47 61 68 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 10 0.14 11 0.06 15 0.56 16 0.06 17 0.45 18 -0.12 19 0.71 2 -0.43 20 -0.3 3 -0.68 38 0.15 39 0.15 4 -0.57 40 0.4 5 -0.57 7 0.28 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 2 8 10 18 19 rings 6 1 6 7 9 12 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00D584D800000002 > <PUBCHEM_MMFF94_ENERGY> 58.5725 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.559 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18192991749400518315 116883 192 18337662032341183093 12054548 360 18338801091943099686 12553582 1 18260541195662626059 12716301 132 17831557809059187800 13140716 1 18336545048480115257 14181834 199 17969216913943798981 14817 1 7911575375949107128 15881359 60 17835476696028235821 16945 1 18270098141924919121 17357779 13 18265594529660573317 17492 54 18043260243593818004 19141452 34 18272932674844166643 19591789 44 17330837924821765233 19868273 325 18188486865657145109 20559304 39 18198057186896042985 20645477 70 18044364162005829655 20691752 17 18040997371064286275 21501502 16 18340491174501071467 21524375 3 17394445140381754616 22721475 48 18412544288529420152 22802520 49 17908138785528259580 2334 1 18048314745369194921 23402539 116 18261945272296054402 23419403 2 17628324136164286178 23557571 272 18267591200190840614 23559900 14 18060128869161115529 2748010 2 18121768439964867125 298252 57 17614569567570459208 3060560 45 17907293608683666428 3286 77 17488730289682335739 6992083 37 18270976639241969625 7364860 26 18269555116372340992 81228 2 18119541929039790936 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 5.69 2.87 1.39 3.26 1.12 -0.31 -2.81 -0.3 -0.47 1.28 -0.75 0.12 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 811.568 > <PUBCHEM_SHAPE_VOLUME> 210.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034145: Vulgarolide
