PC-Compound ::= { id { id cid 24892715 }, 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, 74, 75 }, element { p, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 2, 3, 4, 5, 11, 68, 69, 7, 8, 10, 31, 9, 32, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 42, 13, 43, 14, 16, 15, 44, 45, 17, 46, 47, 48, 49, 50, 18, 51, 19, 24, 20, 52, 53, 21, 54, 55, 22, 56, 23, 26, 25, 57, 58, 59, 60, 61, 27, 62, 63, 64, 65, 66, 28, 67, 29, 30, 70, 71, 72, 73, 74, 75 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 6, above 7, top 8, bottom 10, below 31, parity any, type tetrahedral }, planar { left 12, ltop 9, lbottom 43, right 13, rtop 14, rbottom 16, parity same, type planar }, planar { left 17, ltop 15, lbottom 51, right 18, rtop 24, rbottom 19, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 56, right 22, rtop 26, rbottom 23, parity opposite, 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, 74, 75 }, conformers { { x { { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 155273, 10, -4 }, { 155273, 10, -4 }, { 163933, 10, -4 }, { 63301, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 74871, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 94651, 10, -4 }, { 97206, 10, -4 }, { 101191, 10, -4 }, { 118078, 10, -4 }, { 114092, 10, -4 }, { 115072, 10, -4 }, { 117341, 10, -4 }, { 108872, 10, -4 }, { 106603, 10, -4 }, { 114526, 10, -4 }, { 118512, 10, -4 }, { 135398, 10, -4 }, { 131413, 10, -4 }, { 123923, 10, -4 }, { 131847, 10, -4 }, { 135832, 10, -4 }, { 132392, 10, -4 }, { 134662, 10, -4 }, { 126192, 10, -4 }, { 152719, 10, -4 }, { 148733, 10, -4 }, { 149713, 10, -4 }, { 151982, 10, -4 }, { 143513, 10, -4 }, { 141244, 10, -4 }, { 2, 10, 0 }, { 3213, 10, -3 }, { 149073, 10, -4 }, { 155273, 10, -4 }, { 161473, 10, -4 }, { 167033, 10, -4 }, { 169303, 10, -4 }, { 160833, 10, -4 } }, y { { 42985, 10, -4 }, { 47985, 10, -4 }, { 37985, 10, -4 }, { 51646, 10, -4 }, { 34325, 10, -4 }, { 42985, 10, -4 }, { 47985, 10, -4 }, { 47985, 10, -4 }, { 42985, 10, -4 }, { 32985, 10, -4 }, { 42985, 10, -4 }, { 47985, 10, -4 }, { 42985, 10, -4 }, { 32985, 10, -4 }, { 27985, 10, -4 }, { 47985, 10, -4 }, { 17985, 10, -4 }, { 12985, 10, -4 }, { 2985, 10, -4 }, { -2015, 10, -4 }, { -12015, 10, -4 }, { -17015, 10, -4 }, { -27015, 10, -4 }, { 17985, 10, -4 }, { -32015, 10, -4 }, { -12015, 10, -4 }, { -42015, 10, -4 }, { -47015, 10, -4 }, { -57015, 10, -4 }, { -42015, 10, -4 }, { 39885, 10, -4 }, { 52735, 10, -4 }, { 52735, 10, -4 }, { 52735, 10, -4 }, { 52735, 10, -4 }, { 38236, 10, -4 }, { 38236, 10, -4 }, { 32985, 10, -4 }, { 26785, 10, -4 }, { 32985, 10, -4 }, { 38236, 10, -4 }, { 38236, 10, -4 }, { 54185, 10, -4 }, { 34062, 10, -4 }, { 27159, 10, -4 }, { 26909, 10, -4 }, { 33811, 10, -4 }, { 42616, 10, -4 }, { 51085, 10, -4 }, { 53355, 10, -4 }, { 14885, 10, -4 }, { 4062, 10, -4 }, { -2841, 10, -4 }, { -3091, 10, -4 }, { 3811, 10, -4 }, { -15115, 10, -4 }, { -25938, 10, -4 }, { -32841, 10, -4 }, { 12616, 10, -4 }, { 21085, 10, -4 }, { 23354, 10, -4 }, { -33091, 10, -4 }, { -26189, 10, -4 }, { -17384, 10, -4 }, { -8915, 10, -4 }, { -6645, 10, -4 }, { -45115, 10, -4 }, { 41085, 10, -4 }, { 57015, 10, -4 }, { -57015, 10, -4 }, { -63215, 10, -4 }, { -57015, 10, -4 }, { -47384, 10, -4 }, { -38915, 10, -4 }, { -36645, 10, -4 } }, style { annotation { wavy }, aid1 { 6 }, aid2 { 10 } } } } } }, 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 { 634, 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 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 16 }, { 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 '00000371F0783802000000000000000000000000000000000000000000 000000000000000000001A00000820000D00A08002020000000110804220420080000000200000 0008000000080000020001000000000480000800038040000E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetra enyl] dihydrogen phosphate" }, { 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 "[(6Z,10E,14E)-3,7,11,15,19-pentamethyleicosa-6,10,14,18-tetr aenyl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetra enyl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetra enyl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(6Z,10E,14E)-3,7,11,15,19-pentamethyleicosa-6,10,14,18-tetr aenyl] dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16 -24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H 2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GYBNOAFGEKAZTA-QOLULZROSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 77, 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 { 440305547, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H45O4P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 440596162, 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(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)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 { 668, 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 { 440305547, 10, -6 } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }