PC-Compound ::= { id { id cid 5994 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 19, 22, 4, 5, 11, 24, 8, 9, 15, 6, 12, 25, 7, 10, 26, 14, 17, 18, 13, 19, 27, 10, 28, 29, 30, 31, 13, 32, 33, 16, 34, 35, 36, 37, 16, 21, 38, 39, 40, 41, 42, 20, 43, 44, 45, 46, 47, 23, 22, 48, 49, 22, 50, 51, 52, 53 }, order { double, 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, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 11, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 8, bottom 9, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 6, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 17, bottom 14, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 19, bottom 13, below 27, 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 }, conformers { { x { { 79821, 10, -4 }, { 2, 10, 0 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 4751, 10, -3 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 65431, 10, -4 }, { 89229, 10, -4 }, { 4743, 10, -3 }, { 73931, 10, -4 }, { 56451, 10, -4 }, { 38242, 10, -4 }, { 47587, 10, -4 }, { 865, 10, -2 }, { 28763, 10, -4 }, { 38076, 10, -4 }, { 2868, 10, -3 }, { 96285, 10, -4 }, { 7483, 10, -3 }, { 72664, 10, -4 }, { 63972, 10, -4 }, { 79018, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 5449, 10, -3 }, { 50504, 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 }, { 97563, 10, -4 }, { 102351, 10, -4 }, { 95006, 10, -4 } }, y { { 25489, 10, -4 }, { -2503, 10, -3 }, { -4507, 10, -4 }, { 5493, 10, -4 }, { -9507, 10, -4 }, { -4507, 10, -4 }, { -9575, 10, -4 }, { 854, 10, -3 }, { 10493, 10, -4 }, { 5493, 10, -4 }, { -7554, 10, -4 }, { -19922, 10, -4 }, { 493, 10, -4 }, { -19991, 10, -4 }, { 15493, 10, -4 }, { -252, 10, -2 }, { -3935, 10, -4 }, { 424, 10, -4 }, { 18046, 10, -4 }, { -9214, 10, -4 }, { -25489, 10, -4 }, { -20064, 10, -4 }, { 20108, 10, -4 }, { -12959, 10, -4 }, { -137, 10, -2 }, { -257, 10, -4 }, { 12934, 10, -4 }, { 15243, 10, -4 }, { 15243, 10, -4 }, { 11319, 10, -4 }, { 4416, 10, -4 }, { -13223, 10, -4 }, { -10647, 10, -4 }, { -25726, 10, -4 }, { -18767, 10, -4 }, { -3654, 10, -4 }, { 464, 10, -3 }, { 15493, 10, -4 }, { 21693, 10, -4 }, { 15493, 10, -4 }, { -29959, 10, -4 }, { -29928, 10, -4 }, { 732, 10, -4 }, { 886, 10, -4 }, { 377, 10, -4 }, { 6624, 10, -4 }, { 472, 10, -4 }, { -3361, 10, -4 }, { -10228, 10, -4 }, { -31689, 10, -4 }, { 14041, 10, -4 }, { 21386, 10, -4 }, { 26174, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up }, aid1 { 3, 4, 5, 6, 7, 8 }, aid2 { 24, 15, 25, 26, 18, 19 } } } } } }, 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 { 589, 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 2 }, { 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 0 }, { 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 1 }, { 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 '00000371E0783000000000000000000000000000000180000000306080 000000000060C00000001A00000000000F048080000200000000008802A0520000000000200000 0008010000480000120001000000000080000801030888C08F8000000000000000800004000020 0001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9 ,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one" }, { 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 "(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9 ,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9 ,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8 ,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9 ,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10 -20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21 +/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "RJKFOVLPORLFTN-LEKSSAKUSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 39, 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 { 31422458, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H30O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3144617, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)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)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]3 4C)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 { 341, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 31422458, 10, -5 } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } }