PC-Compounds ::= { { id { id cid 7061 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 3, 4, 5, 12, 13, 6, 14, 15, 7, 8, 16, 17, 18, 19, 20, 21, 9, 22, 10, 23, 11, 24, 11, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, 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, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { 12182, 10, -4 }, { 19508, 10, -4 }, { 19535, 10, -4 }, { -1922, 10, -4 }, { 22006, 10, -4 }, { 21996, 10, -4 }, { -8911, 10, -4 }, { -8882, 10, -4 }, { -22861, 10, -4 }, { -22831, 10, -4 }, { -2982, 10, -3 }, { 29326, 10, -4 }, { 14995, 10, -4 }, { 29366, 10, -4 }, { 15042, 10, -4 }, { 12642, 10, -4 }, { 27447, 10, -4 }, { 2798, 10, -3 }, { 12624, 10, -4 }, { 27411, 10, -4 }, { 27983, 10, -4 }, { -4134, 10, -4 }, { -4079, 10, -4 }, { -28313, 10, -4 }, { -28262, 10, -4 }, { -4068, 10, -3 } }, y { { 8, 10, -4 }, { 11702, 10, -4 }, { -11632, 10, -4 }, { 2, 10, -4 }, { 21302, 10, -4 }, { -21358, 10, -4 }, { 11299, 10, -4 }, { -11302, 10, -4 }, { 11293, 10, -4 }, { -11306, 10, -4 }, { -8, 10, -4 }, { 8512, 10, -4 }, { 16732, 10, -4 }, { -8404, 10, -4 }, { -16565, 10, -4 }, { 25178, 10, -4 }, { 16396, 10, -4 }, { 29818, 10, -4 }, { -25283, 10, -4 }, { -16536, 10, -4 }, { -29835, 10, -4 }, { 20458, 10, -4 }, { -20455, 10, -4 }, { 20098, 10, -4 }, { -20115, 10, -4 }, { -13, 10, -4 } }, z { { -6, 10, -3 }, { -449, 10, -3 }, { 4474, 10, -4 }, { -33, 10, -4 }, { 7018, 10, -4 }, { -6934, 10, -4 }, { -4288, 10, -4 }, { 4253, 10, -4 }, { -4255, 10, -4 }, { 4285, 10, -4 }, { 31, 10, -4 }, { -8248, 10, -4 }, { -13104, 10, -4 }, { 8164, 10, -4 }, { 13156, 10, -4 }, { 11148, 10, -4 }, { 15158, 10, -4 }, { 3613, 10, -4 }, { -10998, 10, -4 }, { -15142, 10, -4 }, { -3455, 10, -4 }, { -7573, 10, -4 }, { 7517, 10, -4 }, { -753, 10, -3 }, { 7585, 10, -4 }, { 57, 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 "00001B9500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 355352, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 18269836566048440940", "10857977 72 17970626518136898769", "12326174 3 17704080611639962548", "12524768 44 18335138708805057599", "12897270 3 18337113487312128125", "12932764 1 18272096036415176005", "13380535 21 18336000734300100497", "13380535 76 18264199373863888258", "14325111 11 18335420158275806013", "14648413 74 18410573955202906624", "15219456 202 18409448098134811168", "161256 15 18335145292763043119", "16945 1 18412545409558075783", "17990270 104 18411699846599078790", "18380122 1 18190744326300900121", "19973954 147 18409730634111076593", "20201158 50 18410854317772706910", "20645477 70 18411975863184215391", "20711978 78 18342731914594634788", "20711985 344 17119749284511695734", "20715346 28 18114185246097101897", "20871998 184 17832431164910228115", "21501502 16 18409167714132515205", "23552423 10 18113341907456345471", "2748010 2 18260548926756369095", "369184 2 18410290333058935569", "5084963 1 17604154714079422933", "7364860 26 18342458140705256070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 427, 10, -2 }, { 218, 10, -2 }, { 8, 10, -1 }, { 105, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { -164, 10, -2 }, { 0, 10, 0 }, { -16, 10, -2 }, { 0, 10, 0 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 442527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1313, 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 "2012.02.08" }, value ivec { 4, 10, 1, 8, 7, 6, 9, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.84", "10 -0.15", "11 -0.15", "2 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.37", "4 0.1", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "2", "1 1 cation", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 } } }