PC-Compounds ::= { { id { id cid 73659 }, 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 }, element { 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, 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, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 74, 23, 81, 32, 82, 32, 6, 8, 10, 19, 7, 15, 35, 9, 16, 22, 12, 17, 25, 11, 13, 36, 11, 37, 38, 39, 40, 14, 24, 21, 29, 30, 18, 26, 41, 24, 42, 43, 23, 44, 45, 20, 46, 47, 20, 27, 32, 48, 49, 50, 51, 52, 23, 53, 54, 55, 56, 57, 58, 59, 60, 61, 28, 62, 63, 31, 64, 65, 31, 33, 34, 66, 67, 68, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 80 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 8, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 16, bottom 9, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 18, bottom 26, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 20, bottom 27, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 23, bottom 13, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 21, bottom 16, below 57, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 25357, 10, -4 }, { 25519, 10, -4 }, { 114608, 10, -4 }, { 106064, 10, -4 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 52868, 10, -4 }, { 79288, 10, -4 }, { 52787, 10, -4 }, { 70789, 10, -4 }, { 61808, 10, -4 }, { 79288, 10, -4 }, { 43433, 10, -4 }, { 88228, 10, -4 }, { 61968, 10, -4 }, { 43599, 10, -4 }, { 88228, 10, -4 }, { 97288, 10, -4 }, { 77056, 10, -4 }, { 97288, 10, -4 }, { 34037, 10, -4 }, { 52945, 10, -4 }, { 3412, 10, -3 }, { 70628, 10, -4 }, { 82709, 10, -4 }, { 87977, 10, -4 }, { 106726, 10, -4 }, { 97288, 10, -4 }, { 38467, 10, -4 }, { 48466, 10, -4 }, { 106726, 10, -4 }, { 105987, 10, -4 }, { 102188, 10, -4 }, { 92188, 10, -4 }, { 69329, 10, -4 }, { 5282, 10, -3 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 57835, 10, -4 }, { 65818, 10, -4 }, { 95522, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 47681, 10, -4 }, { 397, 10, -2 }, { 84182, 10, -4 }, { 92164, 10, -4 }, { 72306, 10, -4 }, { 81041, 10, -4 }, { 81805, 10, -4 }, { 99379, 10, -4 }, { 103397, 10, -4 }, { 34025, 10, -4 }, { 59145, 10, -4 }, { 52993, 10, -4 }, { 46745, 10, -4 }, { 34204, 10, -4 }, { 70628, 10, -4 }, { 76884, 10, -4 }, { 8483, 10, -3 }, { 88535, 10, -4 }, { 85752, 10, -4 }, { 81894, 10, -4 }, { 108817, 10, -4 }, { 112835, 10, -4 }, { 33085, 10, -4 }, { 35387, 10, -4 }, { 43848, 10, -4 }, { 43109, 10, -4 }, { 51587, 10, -4 }, { 53824, 10, -4 }, { 112835, 10, -4 }, { 108817, 10, -4 }, { 2, 10, 0 }, { 107593, 10, -4 }, { 105226, 10, -4 }, { 96783, 10, -4 }, { 97522, 10, -4 }, { 89027, 10, -4 }, { 86855, 10, -4 }, { 2559, 10, -3 }, { 120001, 10, -4 } }, y { { -25933, 10, -4 }, { -5017, 10, -4 }, { 4932, 10, -4 }, { -10134, 10, -4 }, { -1041, 10, -3 }, { -541, 10, -3 }, { -10478, 10, -4 }, { -541, 10, -3 }, { -20894, 10, -4 }, { -20825, 10, -4 }, { -26102, 10, -4 }, { 459, 10, -3 }, { -26391, 10, -4 }, { 9937, 10, -4 }, { 459, 10, -3 }, { -4837, 10, -4 }, { -10756, 10, -4 }, { 4799, 10, -4 }, { -1807, 10, -3 }, { -5618, 10, -4 }, { -20966, 10, -4 }, { -478, 10, -4 }, { -10117, 10, -4 }, { 959, 10, -3 }, { -14806, 10, -4 }, { 20784, 10, -4 }, { 10151, 10, -4 }, { 26353, 10, -4 }, { -35071, 10, -4 }, { -35032, 10, -4 }, { 21001, 10, -4 }, { -135, 10, -4 }, { 35071, 10, -4 }, { 34955, 10, -4 }, { -116, 10, -3 }, { -29394, 10, -4 }, { -26629, 10, -4 }, { -1967, 10, -3 }, { -30862, 10, -4 }, { -30831, 10, -4 }, { 143, 10, -2 }, { 10416, 10, -4 }, { 3514, 10, -4 }, { -171, 10, -4 }, { -17, 10, -4 }, { -15454, 10, -4 }, { -15546, 10, -4 }, { -22055, 10, -4 }, { -2282, 10, -3 }, { -14085, 10, -4 }, { -11455, 10, -4 }, { -4557, 10, -4 }, { -27166, 10, -4 }, { -526, 10, -4 }, { 5721, 10, -4 }, { -431, 10, -4 }, { -3917, 10, -4 }, { 1579, 10, -3 }, { -16927, 10, -4 }, { -20632, 10, -4 }, { -12685, 10, -4 }, { 26571, 10, -4 }, { 19582, 10, -4 }, { 4314, 10, -4 }, { 11212, 10, -4 }, { -31992, 10, -4 }, { -40452, 10, -4 }, { -3815, 10, -3 }, { -38153, 10, -4 }, { -4039, 10, -3 }, { -31912, 10, -4 }, { 1994, 10, -3 }, { 26838, 10, -4 }, { -22812, 10, -4 }, { 32033, 10, -4 }, { 40476, 10, -4 }, { 38108, 10, -4 }, { 38117, 10, -4 }, { 40288, 10, -4 }, { 31793, 10, -4 }, { 1183, 10, -4 }, { 1874, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down }, aid1 { 5, 6, 7, 8, 9, 14, 18, 21, 23 }, aid2 { 19, 35, 22, 25, 36, 41, 32, 1, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 919, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07838000000000000000000000000000000000000003060 C1820000000000C00000001A00000800000F14A08002020800000200880220D208000000002000 0000080100000801101200010000400004800009000388C8F08F8000000000000000C000060000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2, 2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro picene-4a-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2, 2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro picene-4a-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptame thyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropi cene-4a-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2, 2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro picene-4a-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a- heptamethyl-10,11-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecah ydropicene-4a-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2, 2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro picene-4a-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18( 19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23, 31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MDZKJHQSJHYOHJ-LLICELPBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 65, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.35526001" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H48O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C) C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC( CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 778, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.35526001" } }, count { heavy-atom 34, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }