PC-Compound ::= { id { id cid 3086282 }, 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 }, element { s, s, o, 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, 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, 1, 1, 2, 2, 2, 2, 3, 4, 5, 8, 11, 11, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 3, 5, 6, 7, 4, 8, 9, 10, 22, 32, 74, 75, 36, 76, 36, 14, 16, 22, 37, 15, 23, 38, 18, 20, 27, 17, 21, 39, 19, 26, 30, 24, 29, 40, 25, 28, 41, 21, 42, 43, 44, 45, 25, 46, 24, 47, 48, 49, 50, 51, 52, 31, 53, 54, 55, 56, 57, 32, 58, 59, 33, 34, 60, 61, 62, 63, 32, 64, 65, 66, 35, 67, 68, 69, 70, 71, 36, 72, 73 }, order { single, single, double, double, single, single, double, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 16, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 23, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 18, bottom 20, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 17, bottom 21, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 26, bottom 19, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 29, bottom 24, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 28, bottom 25, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 25, bottom 13, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 18, top 33, bottom 34, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 28, bottom 31, below 66, parity clockwise, 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 }, conformers { { x { { 96927, 10, -4 }, { 34022, 10, -4 }, { 96812, 10, -4 }, { 42663, 10, -4 }, { 97043, 10, -4 }, { 106927, 10, -4 }, { 86928, 10, -4 }, { 25381, 10, -4 }, { 28989, 10, -4 }, { 39056, 10, -4 }, { 134946, 10, -4 }, { 138518, 10, -4 }, { 87934, 10, -4 }, { 96594, 10, -4 }, { 96594, 10, -4 }, { 79273, 10, -4 }, { 70173, 10, -4 }, { 106056, 10, -4 }, { 70093, 10, -4 }, { 87934, 10, -4 }, { 79273, 10, -4 }, { 88094, 10, -4 }, { 106056, 10, -4 }, { 111892, 10, -4 }, { 79114, 10, -4 }, { 60905, 10, -4 }, { 96594, 10, -4 }, { 60739, 10, -4 }, { 109163, 10, -4 }, { 7025, 10, -3 }, { 51426, 10, -4 }, { 51343, 10, -4 }, { 118948, 10, -4 }, { 102484, 10, -4 }, { 122054, 10, -4 }, { 13184, 10, -3 }, { 95328, 10, -4 }, { 97493, 10, -4 }, { 86635, 10, -4 }, { 114453, 10, -4 }, { 70126, 10, -4 }, { 91919, 10, -4 }, { 83948, 10, -4 }, { 77153, 10, -4 }, { 73168, 10, -4 }, { 88154, 10, -4 }, { 103546, 10, -4 }, { 11143, 10, -3 }, { 116501, 10, -4 }, { 116501, 10, -4 }, { 75141, 10, -4 }, { 83124, 10, -4 }, { 64987, 10, -4 }, { 57006, 10, -4 }, { 102794, 10, -4 }, { 96594, 10, -4 }, { 90394, 10, -4 }, { 56766, 10, -4 }, { 64748, 10, -4 }, { 103096, 10, -4 }, { 7645, 10, -3 }, { 70298, 10, -4 }, { 64051, 10, -4 }, { 49381, 10, -4 }, { 4531, 10, -3 }, { 45991, 10, -4 }, { 119153, 10, -4 }, { 125086, 10, -4 }, { 107099, 10, -4 }, { 98344, 10, -4 }, { 9787, 10, -3 }, { 121849, 10, -4 }, { 115916, 10, -4 }, { 102448, 10, -4 }, { 2, 10, 0 }, { 141013, 10, -4 } }, y { { -32121, 10, -4 }, { -17297, 10, -4 }, { -22122, 10, -4 }, { -22331, 10, -4 }, { -42121, 10, -4 }, { -32006, 10, -4 }, { -32237, 10, -4 }, { -12264, 10, -4 }, { -25938, 10, -4 }, { -8656, 10, -4 }, { 4388, 10, -3 }, { 26932, 10, -4 }, { -6807, 10, -4 }, { -1807, 10, -4 }, { 8193, 10, -4 }, { -1807, 10, -4 }, { -6876, 10, -4 }, { 1124, 10, -3 }, { -17292, 10, -4 }, { 13192, 10, -4 }, { 8193, 10, -4 }, { -17222, 10, -4 }, { -4855, 10, -4 }, { 3193, 10, -4 }, { -225, 10, -2 }, { -1235, 10, -4 }, { 18192, 10, -4 }, { -22789, 10, -4 }, { 20745, 10, -4 }, { 3124, 10, -4 }, { -6515, 10, -4 }, { -17364, 10, -4 }, { 22807, 10, -4 }, { 28188, 10, -4 }, { 32312, 10, -4 }, { 34375, 10, -4 }, { -11001, 10, -4 }, { -1026, 10, -3 }, { 2443, 10, -4 }, { 12559, 10, -4 }, { -25792, 10, -4 }, { 17942, 10, -4 }, { 17942, 10, -4 }, { 14019, 10, -4 }, { 7116, 10, -4 }, { -23422, 10, -4 }, { -10524, 10, -4 }, { -7947, 10, -4 }, { -955, 10, -4 }, { 734, 10, -3 }, { -2726, 10, -3 }, { -27229, 10, -4 }, { 3431, 10, -4 }, { 3585, 10, -4 }, { 18192, 10, -4 }, { 24392, 10, -4 }, { 18192, 10, -4 }, { -27549, 10, -4 }, { -27518, 10, -4 }, { 19466, 10, -4 }, { 3076, 10, -4 }, { 9324, 10, -4 }, { 3172, 10, -4 }, { -662, 10, -4 }, { -7528, 10, -4 }, { -14233, 10, -4 }, { 16611, 10, -4 }, { 21934, 10, -4 }, { 32329, 10, -4 }, { 32803, 10, -4 }, { 24048, 10, -4 }, { 38509, 10, -4 }, { 33186, 10, -4 }, { -45158, 10, -4 }, { -15343, 10, -4 }, { 45158, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 13, 14, 15, 16, 17, 18, 19, 22, 29, 32 }, aid2 { 37, 38, 27, 39, 30, 40, 41, 3, 34, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 105, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F0783C006000000000000000000000000001800000003060C0 000000000060C00000001A00000800000F14A08002020800000280080000900830000000000000 00000100000000001200000000400004000000000188E8F48F8000000000000000C00006000030 0001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7- disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph enanthren-17-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7- disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph enanthren-17-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7- disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph enanthren-17-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7- disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph enanthren-17-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7- disulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phe nanthren-17-yl]valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11 -24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-2 0,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15+,16-,17-,18+,19+, 20+,22+,23+,24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BWXSDJHAJWTEAD-UZVSRGJWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 552206289, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H40O10S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 5526984, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)OS(= O)(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[ C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 181, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 552206289, 10, -6 } } }, count { heavy-atom 36, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }