PC-Compound ::= { id { id cid 4079454 }, 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 }, element { s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 2, 4, 5, 6, 14, 25, 53, 8, 9, 15, 26, 12, 14, 19, 10, 16, 27, 11, 13, 28, 18, 21, 22, 13, 29, 30, 31, 32, 17, 33, 17, 34, 35, 20, 36, 37, 38, 39, 20, 24, 40, 41, 42, 43, 44, 23, 45, 46, 47, 48, 49, 25, 50, 51, 25, 52 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 16, below 27, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 18, bottom 21, below 22, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 17, below 33, parity any, 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 }, conformers { { x { { 96285, 10, -4 }, { 865, 10, -2 }, { 2, 10, 0 }, { 10607, 10, -3 }, { 94222, 10, -4 }, { 98347, 10, -4 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 4751, 10, -3 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 83393, 10, -4 }, { 65431, 10, -4 }, { 89229, 10, -4 }, { 4743, 10, -3 }, { 73931, 10, -4 }, { 56451, 10, -4 }, { 38242, 10, -4 }, { 47587, 10, -4 }, { 28763, 10, -4 }, { 38076, 10, -4 }, { 2868, 10, -3 }, { 74587, 10, -4 }, { 70664, 10, -4 }, { 6198, 10, -3 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 5449, 10, -3 }, { 50504, 10, -4 }, { 79018, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 42324, 10, -4 }, { 34343, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 381, 10, -2 }, { 107996, 10, -4 } }, y { { 17906, 10, -4 }, { 15844, 10, -4 }, { -27232, 10, -4 }, { 19968, 10, -4 }, { 27691, 10, -4 }, { 8121, 10, -4 }, { -6709, 10, -4 }, { 3291, 10, -4 }, { -11709, 10, -4 }, { -6709, 10, -4 }, { -11778, 10, -4 }, { 8291, 10, -4 }, { 3291, 10, -4 }, { 6338, 10, -4 }, { -9756, 10, -4 }, { -22124, 10, -4 }, { -1709, 10, -4 }, { -22194, 10, -4 }, { 13291, 10, -4 }, { -27402, 10, -4 }, { -6137, 10, -4 }, { -1778, 10, -4 }, { -11416, 10, -4 }, { -27691, 10, -4 }, { -22266, 10, -4 }, { -12874, 10, -4 }, { -14768, 10, -4 }, { -3609, 10, -4 }, { 1304, 10, -3 }, { 1304, 10, -3 }, { 9117, 10, -4 }, { 2214, 10, -4 }, { 10732, 10, -4 }, { -15425, 10, -4 }, { -12849, 10, -4 }, { -27928, 10, -4 }, { -20969, 10, -4 }, { -5856, 10, -4 }, { 2438, 10, -4 }, { 13291, 10, -4 }, { 19491, 10, -4 }, { 13291, 10, -4 }, { -32161, 10, -4 }, { -32131, 10, -4 }, { -147, 10, -3 }, { -1316, 10, -4 }, { -1826, 10, -4 }, { 4422, 10, -4 }, { -173, 10, -3 }, { -5563, 10, -4 }, { -1243, 10, -3 }, { -33891, 10, -4 }, { 25861, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 7, 8, 9, 10, 11, 14 }, aid2 { 15, 19, 16, 13, 22, 2 } } } } } }, 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 { 721, 10, 0 } }, { 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 5 }, { 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 1 }, { 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 2 }, { 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 '00000371E0783800400000000000000000000000000180000000306080 000000000060C00000001A00000800000F14A080020200000000808802A0520030000000200000 00080100004800001200010000000004800008010388C8F08F8000000000000000800004000020 000080000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahy drocyclopenta[a]phenanthren-17-yl) hydrogen sulfate" }, { 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 "sulfuric acid (10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]p henanthren-17-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 "(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahy drocyclopenta[a]phenanthren-17-yl) hydrogen sulfate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,1 7-dodecahydrocyclopenta[a]phenanthren-17-yl) hydrogen sulfate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "sulfuric acid (3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a] phenanthren-17-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/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17 (24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "WAQBISPOEAOCOG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 29, 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 { 368165745, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C19H28O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 36848762, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=CC(=O)CCC34C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=CC(=O)CCC34C" }, { 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 { 89, 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 { 368165745, 10, -6 } } }, count { heavy-atom 25, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }