PC-Compounds ::= { { id { id cid 12068 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13 }, aid2 { 5, 6, 5, 6, 8, 9, 10, 17, 18, 11, 12, 11, 13, 12, 13, 14, 15, 16 }, order { single, single, double, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, conformers { { x { { -35131, 10, -4 }, { 35131, 10, -4 }, { -24157, 10, -4 }, { 24158, 10, -4 }, { -24379, 10, -4 }, { 24379, 10, -4 }, { -1, 10, -4 }, { -1208, 10, -3 }, { 1208, 10, -3 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { 0, 10, 0 }, { -21373, 10, -4 }, { 21373, 10, -4 }, { 8753, 10, -4 }, { -8754, 10, -4 } }, y { { -2335, 10, -4 }, { -2333, 10, -4 }, { -21346, 10, -4 }, { -21346, 10, -4 }, { -8801, 10, -4 }, { -8801, 10, -4 }, { 33326, 10, -4 }, { -1702, 10, -4 }, { -1702, 10, -4 }, { 19222, 10, -4 }, { -8676, 10, -4 }, { 12247, 10, -4 }, { 12247, 10, -4 }, { -19552, 10, -4 }, { 17903, 10, -4 }, { 17903, 10, -4 }, { 38391, 10, -4 }, { 3839, 10, -3 } }, z { { -6, 10, -4 }, { -9, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 8, 10, -4 }, { 8, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002F2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 507308, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45835, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1 1 17689717884156050973", "14128692 85 18410861004962602516", "14648413 74 18119527884734057745", "16945 1 18410575084663208836", "17990270 104 18192990645820874147", "193761 8 18410573976578055360", "20201158 50 18408038532839425715", "20645477 70 17903907104961261055", "20711985 365 18120935005929853190", "20871998 184 18129377094756887910", "20871998 22 18342466923597216254", "21040471 1 17545882625090140612", "23526114 1 18121781896002258757", "23552423 10 18122627425129258863", "241688 4 18410292480110307641", "2748010 2 18411972572574426756", "3071541 12 18122912189814171445", "3071541 158 18260544571422596133", "7364860 26 18124595546400363569", "81228 2 18264776449896356352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22911, 10, -2 }, { 423, 10, -2 }, { 268, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { 162, 10, -2 }, { 0, 10, 0 }, { -269, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 484691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.52", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.4", "18 0.4", "2 -0.52", "3 -0.52", "4 -0.52", "5 0.91", "6 0.91", "7 -0.9", "8 0.13", "9 0.13" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }