PC-Compound ::= { id { id cid 3574185 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, element { o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 33, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 43, 43, 43 }, aid2 { 16, 35, 19, 23, 70, 29, 78, 31, 32, 35, 39, 42, 42, 11, 12, 15, 21, 14, 17, 22, 13, 20, 44, 18, 19, 25, 16, 23, 45, 16, 46, 47, 48, 19, 49, 50, 24, 26, 51, 27, 52, 53, 54, 55, 56, 57, 58, 59, 30, 31, 27, 28, 60, 61, 62, 29, 63, 64, 65, 32, 33, 34, 32, 66, 67, 68, 69, 36, 74, 75, 76, 71, 72, 73, 37, 38, 77, 79, 80, 81, 39, 82, 40, 41, 86, 87, 88, 83, 84, 85, 43, 89, 90, 91 }, order { single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 17, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 20, below 44, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 18, bottom 19, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 11, top 16, bottom 23, below 45, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 15, below 48, parity any, type tetrahedral }, tetrahedral { center 18, above 13, top 24, bottom 26, below 51, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 14, bottom 30, below 31, parity any, type tetrahedral }, tetrahedral { center 29, above 4, top 26, bottom 32, below 66, parity any, type tetrahedral }, planar { left 36, ltop 31, lbottom 77, right 38, rtop 39, rbottom 82, parity any, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, conformers { { x { { 104473, 10, -4 }, { 53194, 10, -4 }, { 101248, 10, -4 }, { 25405, 10, -4 }, { 88172, 10, -4 }, { 25244, 10, -4 }, { 104473, 10, -4 }, { 127312, 10, -4 }, { 12374, 10, -3 }, { 79174, 10, -4 }, { 79174, 10, -4 }, { 70514, 10, -4 }, { 61854, 10, -4 }, { 88637, 10, -4 }, { 88637, 10, -4 }, { 94473, 10, -4 }, { 70514, 10, -4 }, { 52754, 10, -4 }, { 61854, 10, -4 }, { 70675, 10, -4 }, { 79174, 10, -4 }, { 79174, 10, -4 }, { 91743, 10, -4 }, { 52674, 10, -4 }, { 53194, 10, -4 }, { 43486, 10, -4 }, { 61694, 10, -4 }, { 43319, 10, -4 }, { 34007, 10, -4 }, { 82238, 10, -4 }, { 9485, 10, -3 }, { 33923, 10, -4 }, { 38353, 10, -4 }, { 48353, 10, -4 }, { 109473, 10, -4 }, { 104635, 10, -4 }, { 119473, 10, -4 }, { 107742, 10, -4 }, { 117527, 10, -4 }, { 115464, 10, -4 }, { 119589, 10, -4 }, { 130418, 10, -4 }, { 140203, 10, -4 }, { 77908, 10, -4 }, { 82639, 10, -4 }, { 86126, 10, -4 }, { 9401, 10, -3 }, { 98335, 10, -4 }, { 745, 10, -2 }, { 66529, 10, -4 }, { 52918, 10, -4 }, { 72855, 10, -4 }, { 76766, 10, -4 }, { 72974, 10, -4 }, { 79174, 10, -4 }, { 85374, 10, -4 }, { 85374, 10, -4 }, { 79174, 10, -4 }, { 72974, 10, -4 }, { 56294, 10, -4 }, { 47824, 10, -4 }, { 50094, 10, -4 }, { 47568, 10, -4 }, { 39586, 10, -4 }, { 61718, 10, -4 }, { 26605, 10, -4 }, { 84164, 10, -4 }, { 76345, 10, -4 }, { 80312, 10, -4 }, { 105863, 10, -4 }, { 42995, 10, -4 }, { 51473, 10, -4 }, { 5371, 10, -3 }, { 32972, 10, -4 }, { 35274, 10, -4 }, { 43734, 10, -4 }, { 108776, 10, -4 }, { 2, 10, 0 }, { 119473, 10, -4 }, { 125673, 10, -4 }, { 119473, 10, -4 }, { 103601, 10, -4 }, { 113522, 10, -4 }, { 120867, 10, -4 }, { 125656, 10, -4 }, { 121531, 10, -4 }, { 114186, 10, -4 }, { 109398, 10, -4 }, { 141482, 10, -4 }, { 14627, 10, -3 }, { 138925, 10, -4 } }, y { { -12518, 10, -4 }, { -2518, 10, -4 }, { 1928, 10, -4 }, { -17126, 10, -4 }, { 21982, 10, -4 }, { -38042, 10, -4 }, { -29839, 10, -4 }, { 30231, 10, -4 }, { 47179, 10, -4 }, { -17518, 10, -4 }, { -7518, 10, -4 }, { -22518, 10, -4 }, { -17518, 10, -4 }, { -4471, 10, -4 }, { -20566, 10, -4 }, { -12518, 10, -4 }, { -2518, 10, -4 }, { -22587, 10, -4 }, { -7518, 10, -4 }, { -32933, 10, -4 }, { -27518, 10, -4 }, { 2482, 10, -4 }, { 5034, 10, -4 }, { -33003, 10, -4 }, { -12518, 10, -4 }, { -16946, 10, -4 }, { -38211, 10, -4 }, { -385, 10, -2 }, { -22225, 10, -4 }, { 8141, 10, -4 }, { 1454, 10, -3 }, { -33075, 10, -4 }, { -47179, 10, -4 }, { -47141, 10, -4 }, { -21178, 10, -4 }, { 16602, 10, -4 }, { -21178, 10, -4 }, { 26107, 10, -4 }, { 28169, 10, -4 }, { 37954, 10, -4 }, { 18384, 10, -4 }, { 39736, 10, -4 }, { 41799, 10, -4 }, { -26711, 10, -4 }, { 1552, 10, -4 }, { -26235, 10, -4 }, { -23658, 10, -4 }, { -2009, 10, -3 }, { 2231, 10, -4 }, { 2231, 10, -4 }, { -14088, 10, -4 }, { -38737, 10, -4 }, { -31778, 10, -4 }, { -27518, 10, -4 }, { -33718, 10, -4 }, { -27518, 10, -4 }, { 2482, 10, -4 }, { 8682, 10, -4 }, { 2482, 10, -4 }, { -7149, 10, -4 }, { -9418, 10, -4 }, { -17888, 10, -4 }, { -12279, 10, -4 }, { -12126, 10, -4 }, { -44411, 10, -4 }, { -26404, 10, -4 }, { 14034, 10, -4 }, { 10067, 10, -4 }, { 2248, 10, -4 }, { 6068, 10, -4 }, { -50262, 10, -4 }, { -52498, 10, -4 }, { -4402, 10, -3 }, { -441, 10, -2 }, { -52561, 10, -4 }, { -50259, 10, -4 }, { 11987, 10, -4 }, { -20163, 10, -4 }, { -27378, 10, -4 }, { -21178, 10, -4 }, { -14978, 10, -4 }, { 30722, 10, -4 }, { 17105, 10, -4 }, { 12317, 10, -4 }, { 19662, 10, -4 }, { 39233, 10, -4 }, { 44021, 10, -4 }, { 36676, 10, -4 }, { 35732, 10, -4 }, { 43077, 10, -4 }, { 47865, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, crossed }, aid1 { 10, 11, 12, 13, 14, 16, 18, 23, 29, 36 }, aid2 { 21, 22, 44, 25, 45, 48, 51, 30, 66, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 132, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07C3C00000000000000000000000000000180000000306080 000000000060800000001A00000800000F54A080020208000006008802A0D20802000000200000 08080140004800141200210002500005C0000821838ACCF0CF8000000000000000800006000020 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[17-(5-acetoxy-1-hydroxy-1,5-dimethyl-2-oxo-hex-3-enyl)-2-hy droxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyc lopenta[a]phenanthren-16-yl] acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "acetic acid [17-(6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,1 4-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenan thren-16-yl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[17-(6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-h ydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cy clopenta[a]phenanthren-16-yl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[17-(6-acetyloxy-6-methyl-2-oxidanyl-3-oxidanylidene-hept-4- en-2-yl)-4,4,9,13,14-pentamethyl-2-oxidanyl-3,11-bis(oxidanylidene)-2,7,8,10,1 2,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "acetic acid [17-(5-acetoxy-1-hydroxy-2-keto-1,5-dimethyl-hex-3-enyl)-2-hydroxy-3,11-diket o-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phena nthren-16-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C34H48O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-2 2(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3, 4)43-19(2)36/h11,13-14,21-24,27,37,41H,12,15-17H2,1-10H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "VDSNEQABQQKTRF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 600329833, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C34H48O9" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 60073952, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)OC1CC2(C3CC=C4C(C3(C(=O)CC2(C1C(C)(C(=O)C=CC(C)(C)OC(= O)C)O)C)C)CC(C(=O)C4(C)C)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)OC1CC2(C3CC=C4C(C3(C(=O)CC2(C1C(C)(C(=O)C=CC(C)(C)OC(= O)C)O)C)C)CC(C(=O)C4(C)C)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 144, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 600329833, 10, -6 } } }, count { heavy-atom 43, atom-chiral 9, atom-chiral-def 0, atom-chiral-undef 9, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 8 } }