PC-Compound ::= { id { id cid 200110 }, 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 }, 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, 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, 3, 3, 4, 5, 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, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 10, 27, 21, 25, 61, 27, 6, 7, 13, 29, 10, 11, 18, 8, 14, 30, 9, 12, 31, 17, 19, 20, 15, 21, 12, 32, 33, 34, 35, 15, 36, 37, 16, 38, 39, 40, 41, 17, 24, 42, 23, 43, 44, 45, 22, 46, 47, 48, 49, 50, 26, 25, 51, 52, 25, 53, 54, 55, 56, 57, 58, 59, 60, 28, 62, 63, 64 }, order { single, single, double, 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, 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 } }, stereo { tetrahedral { center 5, above 6, top 13, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 19, bottom 17, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 15, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 24, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 22, bottom 23, below 57, 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 }, conformers { { x { { 85677, 10, -4 }, { 102781, 10, -4 }, { 25357, 10, -4 }, { 97289, 10, -4 }, { 79288, 10, -4 }, { 79288, 10, -4 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 52868, 10, -4 }, { 8875, 10, -3 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 8875, 10, -3 }, { 70789, 10, -4 }, { 94586, 10, -4 }, { 61808, 10, -4 }, { 52787, 10, -4 }, { 79288, 10, -4 }, { 43599, 10, -4 }, { 52945, 10, -4 }, { 98697, 10, -4 }, { 3412, 10, -3 }, { 43433, 10, -4 }, { 61847, 10, -4 }, { 34037, 10, -4 }, { 104561, 10, -4 }, { 87773, 10, -4 }, { 80353, 10, -4 }, { 80188, 10, -4 }, { 78022, 10, -4 }, { 69329, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 99195, 10, -4 }, { 99195, 10, -4 }, { 67195, 10, -4 }, { 85488, 10, -4 }, { 79288, 10, -4 }, { 73088, 10, -4 }, { 47681, 10, -4 }, { 397, 10, -2 }, { 59145, 10, -4 }, { 52993, 10, -4 }, { 46745, 10, -4 }, { 32075, 10, -4 }, { 28004, 10, -4 }, { 43457, 10, -4 }, { 55647, 10, -4 }, { 61871, 10, -4 }, { 68047, 10, -4 }, { 28686, 10, -4 }, { 99539, 10, -4 }, { 108197, 10, -4 }, { 109583, 10, -4 }, { 2, 10, 0 }, { 8451, 10, -3 }, { 75753, 10, -4 }, { 76196, 10, -4 } }, y { { 18387, 10, -4 }, { 19027, 10, -4 }, { -247, 10, -2 }, { 31238, 10, -4 }, { -4176, 10, -4 }, { 5824, 10, -4 }, { -9176, 10, -4 }, { -4176, 10, -4 }, { -9245, 10, -4 }, { 8871, 10, -4 }, { 10824, 10, -4 }, { 5824, 10, -4 }, { -7224, 10, -4 }, { -19591, 10, -4 }, { 824, 10, -4 }, { -24869, 10, -4 }, { -19661, 10, -4 }, { 15824, 10, -4 }, { -3604, 10, -4 }, { 755, 10, -4 }, { 9899, 10, -4 }, { -8883, 10, -4 }, { -25158, 10, -4 }, { -34869, 10, -4 }, { -19733, 10, -4 }, { 1799, 10, -4 }, { 28165, 10, -4 }, { 34869, 10, -4 }, { -12629, 10, -4 }, { -1337, 10, -3 }, { 74, 10, -4 }, { 15573, 10, -4 }, { 15573, 10, -4 }, { 1165, 10, -3 }, { 4747, 10, -4 }, { -12893, 10, -4 }, { -10316, 10, -4 }, { -25395, 10, -4 }, { -18436, 10, -4 }, { -3324, 10, -4 }, { 4971, 10, -4 }, { -27938, 10, -4 }, { 15824, 10, -4 }, { 22024, 10, -4 }, { 15824, 10, -4 }, { 1063, 10, -4 }, { 1216, 10, -4 }, { 707, 10, -4 }, { 6955, 10, -4 }, { 803, 10, -4 }, { -3031, 10, -4 }, { -9897, 10, -4 }, { -31358, 10, -4 }, { -34893, 10, -4 }, { -41069, 10, -4 }, { -34845, 10, -4 }, { -16602, 10, -4 }, { -1837, 10, -4 }, { -3223, 10, -4 }, { 5434, 10, -4 }, { -21579, 10, -4 }, { 39469, 10, -4 }, { 39026, 10, -4 }, { 30269, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up }, aid1 { 5, 6, 7, 8, 9, 10, 16, 25 }, aid2 { 29, 18, 30, 31, 20, 1, 24, 3 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 726, 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 4 }, { 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 3 }, { 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 '00000371F0783800000000000000000000000000000180000000306080 000000000060C00000001A00000800000F54A080020208000006008802A0D20802000000200000 00080140000800141200010402500004800008100388C8F08F8000000000000000800004000020 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(3S,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-t rimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-y l] 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 [(3S,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6, 7,8,9,11,12,14,15,16-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 "[(3S,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-t rimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-y l] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(3S,6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl -3-oxidanyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1 7-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 [(3S,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6, 7,8,9,11,12,14,15,16-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/C24H36O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22) 7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,17-20,27H,6-12H2,1-5H3/t1 4-,17-,18+,19-,20-,22+,23-,24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ODVZWAWQENIRKD-CKRBXLRKSA-N" }, { urn { label "Log P", name "XLogP3-AA", 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 { 38826136, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H36O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 38854024, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(CC4)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C )[C@@]4(C1=C[C@H](CC4)O)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 { 636, 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 { 38826136, 10, -5 } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }