PC-Compound ::= { id { id cid 56621496 }, 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 }, element { 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, 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, h, h, h, h }, isotope { { aid 52, value 3 }, { aid 53, value 3 }, { aid 54, value 3 }, { aid 55, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 20, 66, 26, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 23, 24, 22, 25, 26, 57, 58, 62, 63, 64, 59, 60, 61, 27, 29, 28, 65, 28, 67, 68, 69, 70, 71, 72 }, order { 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, double, 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 } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 28, bottom 22, below 65, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 19, rbottom 51, parity any, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 25, parity any, type planar } }, 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 }, conformers { { x { { 89421, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 60531, 10, -4 }, { 45981, 10, -4 }, { 80102, 10, -4 }, { 83208, 10, -4 }, { 3732, 10, -3 }, { 86315, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 9582, 10, -3 }, { 7681, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 725, 10, -2 }, { 55297, 10, -4 }, { 74548, 10, -4 }, { 74548, 10, -4 }, { 61593, 10, -4 }, { 69477, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 61143, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 65146, 10, -4 }, { 56391, 10, -4 }, { 55917, 10, -4 }, { 5135, 10, -3 }, { 85995, 10, -4 }, { 74208, 10, -4 }, { 89101, 10, -4 }, { 77315, 10, -4 }, { 31951, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 78736, 10, -4 }, { 70916, 10, -4 }, { 74884, 10, -4 }, { 93894, 10, -4 }, { 101713, 10, -4 }, { 97746, 10, -4 }, { 45981, 10, -4 }, { 95488, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2, 10, 0 }, { 14631, 10, -4 }, { 54641, 10, -4 } }, y { { 58778, 10, -4 }, { -53857, 10, -4 }, { 6143, 10, -4 }, { 919, 10, -3 }, { -3857, 10, -4 }, { 1143, 10, -4 }, { -6904, 10, -4 }, { 11143, 10, -4 }, { 18696, 10, -4 }, { -8857, 10, -4 }, { 16143, 10, -4 }, { 6143, 10, -4 }, { -3857, 10, -4 }, { 20758, 10, -4 }, { 26138, 10, -4 }, { -18857, 10, -4 }, { 30263, 10, -4 }, { 39768, 10, -4 }, { -23857, 10, -4 }, { 49273, 10, -4 }, { -33857, 10, -4 }, { -38857, 10, -4 }, { 46167, 10, -4 }, { 5238, 10, -3 }, { -38857, 10, -4 }, { -48857, 10, -4 }, { -48857, 10, -4 }, { -53857, 10, -4 }, { -33857, 10, -4 }, { 10509, 10, -4 }, { -10022, 10, -4 }, { -3004, 10, -4 }, { 529, 10, -3 }, { -12573, 10, -4 }, { -9997, 10, -4 }, { 15892, 10, -4 }, { 15892, 10, -4 }, { 17417, 10, -4 }, { 16143, 10, -4 }, { 22343, 10, -4 }, { 16143, 10, -4 }, { 11969, 10, -4 }, { 5066, 10, -4 }, { -278, 10, -3 }, { -9683, 10, -4 }, { 14561, 10, -4 }, { 19884, 10, -4 }, { 30279, 10, -4 }, { 30753, 10, -4 }, { 21998, 10, -4 }, { -21957, 10, -4 }, { 28337, 10, -4 }, { 32189, 10, -4 }, { 37842, 10, -4 }, { 41694, 10, -4 }, { -20757, 10, -4 }, { -39934, 10, -4 }, { -33031, 10, -4 }, { 58273, 10, -4 }, { 54306, 10, -4 }, { 46487, 10, -4 }, { 40273, 10, -4 }, { 44241, 10, -4 }, { 5206, 10, -3 }, { -55057, 10, -4 }, { 60057, 10, -4 }, { -4778, 10, -3 }, { -54683, 10, -4 }, { -58606, 10, -4 }, { -58606, 10, -4 }, { -27657, 10, -4 }, { -36957, 10, -4 }, { -60057, 10, -4 } }, style { annotation { wedge-up, wedge-down, wavy, wedge-down, crossed, crossed, wedge-up }, aid1 { 3, 4, 5, 9, 10, 19, 26 }, aid2 { 11, 30, 7, 15, 16, 21, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 655, 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 2 }, { 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 6 }, { 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 '00000371F0783000000000000000000000000000000180000000306000 000000000060000000001A00000800000F54A08002020000000200800220420000000000200000 00080000000808100200010000400004C00008800380C0F00F8000000000000000000000000020 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 "(1S)-3-[2-[(1R,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-3,3,4,4-t etratritio-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylide ne]-4-methylene-cyclohexanol" }, { 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 "(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methyl-4,4,5,5-tetra tritioheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylid ene]-4-methylene-1-cyclohexanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methyl-4,4,5,5-tetra tritioheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylid ene]-4-methylidenecyclohexan-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-4, 4,5,5-tetratritio-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl idene]-4-methylidene-cyclohexan-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(1S)-3-[2-[(1R,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-3,3,4,4-t etratritio-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylide ne]-4-methylene-cyclohexanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17 -27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13 -18H2,2-5H3/t20-,23+,24-,25?,27-/m1/s1/i6T2,16T2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "JWUBBDSIWDLEOM-GHKHPIEZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 62, 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 { 408367028, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C27H44O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 408669497, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "[3H]C([3H])(C[C@@H](C)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@H](CCC 3=C)O)C)C([3H])([3H])C(C)(C)O" }, { 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 { 405, 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 { 408367028, 10, -6 } } }, count { heavy-atom 29, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 4, covalent-unit 1, tautomers 1 } }