PC-Compounds ::= { { id { id cid 10515679 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 7, 10, 5, 8, 21, 6, 7, 11, 7, 9, 10, 12, 13, 15, 10, 22, 16, 23, 17, 24, 14, 25, 18, 20, 19, 26, 17, 27, 28, 19, 29, 30, 31, 32, 33 }, order { double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, 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, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -11073, 10, -4 }, { -15149, 10, -4 }, { 11632, 10, -4 }, { -25092, 10, -4 }, { -179, 10, -4 }, { -26252, 10, -4 }, { -12046, 10, -4 }, { 24602, 10, -4 }, { -1558, 10, -4 }, { -1444, 10, -3 }, { -36399, 10, -4 }, { -38673, 10, -4 }, { 26915, 10, -4 }, { 39843, 10, -4 }, { 35425, 10, -4 }, { -48774, 10, -4 }, { -49907, 10, -4 }, { 50562, 10, -4 }, { 48353, 10, -4 }, { 42211, 10, -4 }, { 10907, 10, -4 }, { 68, 10, -2 }, { -35787, 10, -4 }, { -39797, 10, -4 }, { 18782, 10, -4 }, { 33846, 10, -4 }, { -57535, 10, -4 }, { -59551, 10, -4 }, { 60686, 10, -4 }, { 56699, 10, -4 }, { 43211, 10, -4 }, { 33935, 10, -4 }, { 51318, 10, -4 } }, y { { 24933, 10, -4 }, { -26342, 10, -4 }, { 12295, 10, -4 }, { 6262, 10, -4 }, { 5456, 10, -4 }, { -7129, 10, -4 }, { 13162, 10, -4 }, { 7324, 10, -4 }, { -7383, 10, -4 }, { -14589, 10, -4 }, { 13258, 10, -4 }, { -13549, 10, -4 }, { -3813, 10, -4 }, { -8777, 10, -4 }, { 13417, 10, -4 }, { 6839, 10, -4 }, { -6538, 10, -4 }, { -2643, 10, -4 }, { 8454, 10, -4 }, { -20636, 10, -4 }, { 22341, 10, -4 }, { -13217, 10, -4 }, { 23693, 10, -4 }, { -23972, 10, -4 }, { -8568, 10, -4 }, { 22069, 10, -4 }, { 1228, 10, -3 }, { -11512, 10, -4 }, { -6398, 10, -4 }, { 13231, 10, -4 }, { -17488, 10, -4 }, { -27772, 10, -4 }, { -25978, 10, -4 } }, z { { 4382, 10, -4 }, { -10076, 10, -4 }, { -4039, 10, -4 }, { 1683, 10, -4 }, { -3652, 10, -4 }, { -2058, 10, -4 }, { 1068, 10, -4 }, { -2345, 10, -4 }, { -7186, 10, -4 }, { -6701, 10, -4 }, { 6071, 10, -4 }, { -1417, 10, -4 }, { 5826, 10, -4 }, { 7499, 10, -4 }, { -8815, 10, -4 }, { 6699, 10, -4 }, { 2966, 10, -4 }, { 1016, 10, -4 }, { -7142, 10, -4 }, { 1622, 10, -3 }, { -5274, 10, -4 }, { -10931, 10, -4 }, { 9044, 10, -4 }, { -428, 10, -3 }, { 11257, 10, -4 }, { -15211, 10, -4 }, { 10107, 10, -4 }, { 3467, 10, -4 }, { 225, 10, -3 }, { -12189, 10, -4 }, { 26655, 10, -4 }, { 15462, 10, -4 }, { 13305, 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 "00A074DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 693972, 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 { 35542, 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 { "10062212 137 18413105087152807479", "10366900 7 15410627990506755270", "10616163 171 18339926012724532038", "11578080 2 18045189821829025572", "12107183 9 17757830026857389040", "12236239 1 18333454252554049140", "12403814 3 18113053835721124445", "12553582 1 18341039792185607900", "12633257 1 17917713508576067976", "12670546 56 18411976996480295468", "12788726 201 18342748394479549944", "12839892 36 18272928298088226743", "13140716 1 18128532850173203529", "13167823 11 18335140894932816296", "13533116 47 18113899351256393034", "13551218 46 18337671910386311475", "13862211 1 18272087253766588863", "14420673 8 17908424654568750706", "14849402 71 18263921211436740928", "15042514 8 18198910395488580151", "15196674 1 18411139134138684071", "15375462 189 18334855039274184056", "15537594 2 18260551121759340574", "17349148 13 18131631209848219509", "17804303 29 18130790104869882225", "1813 80 17604156938904345750", "200 152 18187082862233410769", "20028762 73 17631450245396687439", "20645477 70 17312818256650733274", "21033648 29 15769772412262576960", "21065198 48 18335140860757928192", "21267235 1 18338808891303100214", "212916 134 17632571626322278131", "2297311 6 18059588983345948196", "23175994 123 15647059274314982589", "23366157 5 17977940512298063081", "23402539 116 18060135457931149909", "23559900 14 17988659453872709564", "23845131 108 13585531520054983075", "2838139 119 13182197115470321587", "3004659 81 18335423448331316756", "4072396 5 18343301427711693271", "465052 167 18334866038648609779", "474 4 17679028342560441884", "5104073 3 18412546534786897105", "5281201 14 16225762995984546934", "573450 72 18341891892037655443", "5758199 1 18188772872964180128", "58807428 26 18270972232716572755", "7970288 3 17317309628581014474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1132, 10, -2 }, { 211, 10, -2 }, { 102, 10, -2 }, { 302, 10, -2 }, { 38, 10, -2 }, { -11, 10, -2 }, { 124, 10, -2 }, { -214, 10, -2 }, { -6, 10, -2 }, { -5, 10, -2 }, { 54, 10, -2 }, { 32, 10, -2 }, { -192, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 87383, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2106, 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 { 1, 13, 24, 23, 20, 3, 14, 22, 11, 5, 18, 4, 17, 6, 2, 15, 19, 7, 9, 8, 21, 16, 12, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.47", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "4 0.09", "5 0.11", "6 0.09", "7 0.47", "8 0.1", "9 -0.14" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 4 5 6 7 9 10 rings", "6 4 6 11 12 16 17 rings", "6 8 13 14 15 18 19 rings" } } }, count { heavy-atom 20, 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 3 } } }