PC-Compound ::= { id { id cid 4088 }, 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 }, element { 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, 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, 4, 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, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 24, 22, 24, 5, 7, 13, 26, 6, 14, 27, 9, 12, 17, 8, 10, 28, 11, 18, 19, 10, 29, 30, 31, 32, 15, 20, 33, 16, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 21, 23, 46, 47, 48, 22, 49, 50, 22, 51, 52, 53, 54, 25, 55, 56, 57 }, order { single, single, 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, 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 4, above 5, top 7, bottom 13, below 26, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 14, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 8, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 18, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 15, bottom 20, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 6, bottom 16, below 34, 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, 54, 55, 56, 57 }, conformers { { x { { 865, 10, -2 }, { 2, 10, 0 }, { 102963, 10, -4 }, { 65271, 10, -4 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 5661, 10, -3 }, { 4751, 10, -3 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 4743, 10, -3 }, { 83393, 10, -4 }, { 65431, 10, -4 }, { 83393, 10, -4 }, { 56451, 10, -4 }, { 89229, 10, -4 }, { 73931, 10, -4 }, { 38242, 10, -4 }, { 47587, 10, -4 }, { 38076, 10, -4 }, { 28763, 10, -4 }, { 2868, 10, -3 }, { 38435, 10, -4 }, { 96285, 10, -4 }, { 99391, 10, -4 }, { 72664, 10, -4 }, { 7483, 10, -3 }, { 63972, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 5449, 10, -3 }, { 50504, 10, -4 }, { 47463, 10, -4 }, { 77396, 10, -4 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 34103, 10, -4 }, { 42085, 10, -4 }, { 2343, 10, -3 }, { 44634, 10, -4 }, { 38554, 10, -4 }, { 32236, 10, -4 }, { 105285, 10, -4 }, { 101317, 10, -4 }, { 93498, 10, -4 } }, y { { 15983, 10, -4 }, { -27092, 10, -4 }, { 10603, 10, -4 }, { -11569, 10, -4 }, { -6569, 10, -4 }, { 3431, 10, -4 }, { -6569, 10, -4 }, { -11638, 10, -4 }, { 8431, 10, -4 }, { 3431, 10, -4 }, { -22054, 10, -4 }, { 6478, 10, -4 }, { -21984, 10, -4 }, { -9616, 10, -4 }, { -27262, 10, -4 }, { -1569, 10, -4 }, { 13431, 10, -4 }, { -5997, 10, -4 }, { -1638, 10, -4 }, { -27551, 10, -4 }, { -11276, 10, -4 }, { -22126, 10, -4 }, { 4001, 10, -4 }, { 18046, 10, -4 }, { 27551, 10, -4 }, { -15762, 10, -4 }, { -15021, 10, -4 }, { -2319, 10, -4 }, { 1318, 10, -3 }, { 1318, 10, -3 }, { 9257, 10, -4 }, { 2354, 10, -4 }, { -30553, 10, -4 }, { 12502, 10, -4 }, { -27788, 10, -4 }, { -20829, 10, -4 }, { -15286, 10, -4 }, { -12709, 10, -4 }, { -32021, 10, -4 }, { -31991, 10, -4 }, { -5716, 10, -4 }, { 2578, 10, -4 }, { 13431, 10, -4 }, { 19631, 10, -4 }, { 13431, 10, -4 }, { -1686, 10, -4 }, { 4562, 10, -4 }, { -159, 10, -3 }, { -32311, 10, -4 }, { -3228, 10, -3 }, { -8114, 10, -4 }, { 3882, 10, -4 }, { 102, 10, -2 }, { 4121, 10, -4 }, { 25625, 10, -4 }, { 33444, 10, -4 }, { 29477, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 4, 5, 6, 7, 8, 11, 12 }, aid2 { 26, 27, 17, 28, 19, 33, 34 } } } } } }, 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 { 635, 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 3 }, { 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 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 '00000371F0783000000000000000000000000000000180000000306080 000000000060C00000001A00000000000F14A080020208000004008802A0D20800000000200000 00080100004800001200010002000004800008010388C8F08F8000000000000000800004000020 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 "(1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodec ahydrocyclopenta[a]phenanthren-17-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 (1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[ a]phenanthren-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 "(1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodec ahydrocyclopenta[a]phenanthren-17-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 "(1,10,13-trimethyl-3-oxidanylidene-4,5,6,7,8,9,11,12,14,15,1 6,17-dodecahydrocyclopenta[a]phenanthren-17-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 (3-keto-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-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/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-1 4(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "PGAUJQOPTMSERF-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 { 44, 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 { 344235145, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H32O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 34448768, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4OC(=O)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4OC(=O)C)C)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 { 434, 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 { 344235145, 10, -6 } } }, count { heavy-atom 25, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }