PC-Compounds ::= { { id { id cid 6236435 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 11, 15, 20, 27, 19, 30, 24, 52, 24, 28, 11, 16, 28, 29, 48, 10, 11, 12, 13, 32, 33, 14, 34, 24, 35, 36, 17, 18, 16, 22, 23, 19, 37, 21, 38, 20, 21, 39, 25, 40, 26, 41, 26, 42, 43, 28, 44, 45, 31, 46, 47, 49, 50, 51, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 12, rtop 14, rbottom 34, parity same, type planar } }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 40286, 10, -4 }, { -43451, 10, -4 }, { -27211, 10, -4 }, { 15864, 10, -4 }, { 2248, 10, -4 }, { -70275, 10, -4 }, { 44625, 10, -4 }, { -73474, 10, -4 }, { 21139, 10, -4 }, { 15632, 10, -4 }, { 3522, 10, -3 }, { 124, 10, -2 }, { 15701, 10, -4 }, { -2202, 10, -4 }, { 56611, 10, -4 }, { 56953, 10, -4 }, { -7901, 10, -4 }, { -10356, 10, -4 }, { -21754, 10, -4 }, { -29909, 10, -4 }, { -2421, 10, -3 }, { 68274, 10, -4 }, { 69423, 10, -4 }, { 1051, 10, -3 }, { 80484, 10, -4 }, { 81074, 10, -4 }, { -51063, 10, -4 }, { -65866, 10, -4 }, { -87903, 10, -4 }, { -18187, 10, -4 }, { -92684, 10, -4 }, { 5568, 10, -4 }, { 21764, 10, -4 }, { 16024, 10, -4 }, { 25958, 10, -4 }, { 9513, 10, -4 }, { -1079, 10, -4 }, { -6045, 10, -4 }, { -29889, 10, -4 }, { 6789, 10, -3 }, { 69999, 10, -4 }, { 89632, 10, -4 }, { 90661, 10, -4 }, { -49549, 10, -4 }, { -48523, 10, -4 }, { -91759, 10, -4 }, { -91437, 10, -4 }, { -68793, 10, -4 }, { -24234, 10, -4 }, { -11584, 10, -4 }, { -12637, 10, -4 }, { 12347, 10, -4 }, { -103617, 10, -4 }, { -88826, 10, -4 }, { -89332, 10, -4 } }, y { { 19293, 10, -4 }, { 3327, 10, -4 }, { -8467, 10, -4 }, { -47282, 10, -4 }, { -343, 10, -2 }, { 616, 10, -4 }, { -3621, 10, -4 }, { 13503, 10, -4 }, { 1124, 10, -4 }, { -10781, 10, -4 }, { 4206, 10, -4 }, { 9121, 10, -4 }, { -23761, 10, -4 }, { 7593, 10, -4 }, { 15299, 10, -4 }, { 2605, 10, -4 }, { 209, 10, -4 }, { 13524, 10, -4 }, { -1246, 10, -4 }, { 4686, 10, -4 }, { 12072, 10, -4 }, { 22856, 10, -4 }, { -2691, 10, -4 }, { -35399, 10, -4 }, { 17383, 10, -4 }, { 4777, 10, -4 }, { 969, 10, -3 }, { 7293, 10, -4 }, { 12825, 10, -4 }, { -14206, 10, -4 }, { -249, 10, -4 }, { -88, 10, -2 }, { -1213, 10, -3 }, { 17664, 10, -4 }, { -26058, 10, -4 }, { -22937, 10, -4 }, { -4155, 10, -4 }, { 19306, 10, -4 }, { 16957, 10, -4 }, { 32706, 10, -4 }, { -1253, 10, -3 }, { 23068, 10, -4 }, { 682, 10, -4 }, { 20556, 10, -4 }, { 5512, 10, -4 }, { 1394, 10, -3 }, { 21275, 10, -4 }, { 1874, 10, -3 }, { -196, 10, -2 }, { -21579, 10, -4 }, { -6512, 10, -4 }, { -54717, 10, -4 }, { -475, 10, -4 }, { -1552, 10, -4 }, { -881, 10, -3 } }, z { { 8616, 10, -4 }, { -6682, 10, -4 }, { -259, 10, -2 }, { 6811, 10, -4 }, { 195, 10, -2 }, { -7819, 10, -4 }, { -2399, 10, -4 }, { 11279, 10, -4 }, { 2699, 10, -4 }, { 10484, 10, -4 }, { 235, 10, -3 }, { -3841, 10, -4 }, { 2412, 10, -4 }, { -4616, 10, -4 }, { 4761, 10, -4 }, { -1087, 10, -4 }, { -14988, 10, -4 }, { 5022, 10, -4 }, { -1572, 10, -3 }, { -6083, 10, -4 }, { 4288, 10, -4 }, { 6766, 10, -4 }, { -5059, 10, -4 }, { 10526, 10, -4 }, { 2747, 10, -4 }, { -3091, 10, -4 }, { 3564, 10, -4 }, { 1497, 10, -4 }, { 11666, 10, -4 }, { -35338, 10, -4 }, { 17635, 10, -4 }, { 14353, 10, -4 }, { 19507, 10, -4 }, { -955, 10, -3 }, { -706, 10, -4 }, { -6577, 10, -4 }, { -22215, 10, -4 }, { 13161, 10, -4 }, { 12128, 10, -4 }, { 11318, 10, -4 }, { -9629, 10, -4 }, { 4209, 10, -4 }, { -6156, 10, -4 }, { 3283, 10, -4 }, { 1339, 10, -3 }, { 1478, 10, -4 }, { 17655, 10, -4 }, { 18619, 10, -4 }, { -42703, 10, -4 }, { -30645, 10, -4 }, { -40814, 10, -4 }, { 12157, 10, -4 }, { 18065, 10, -4 }, { 27801, 10, -4 }, { 11688, 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 "005F291300000014" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851032, 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 { 55965, 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 { "10165383 225 18333733520650753736", "10369192 42 17894907430055881524", "10674148 151 17346594180003508946", "10904742 90 18272651246848261343", "11135926 11 18334005099732891599", "11991303 11 17458346386036217722", "12236239 1 18130783482151858612", "15064986 266 18267588091177661862", "15183329 4 15913332398812117464", "19319366 153 18340761563867075910", "20505436 4 18202841050346233967", "21033648 29 18265887129167213104", "21521721 280 18410009957688974008", "21792934 111 11023820640466056362", "22224240 67 18260547835512877112", "22956985 138 16880740844417268802", "23516275 137 17631474309381301207", "23559900 14 16629664275958740944", "249057 3 17346877870925342576", "3178227 256 18114181943283569360", "335352 9 17060334137321443541", "4073 2 18270394031898278836", "4340502 62 18261115162518144195", "437795 51 18334577906251290986", "5758199 1 18409730664165213985", "59682541 35 18040441005670464969", "59755656 520 18261666060941214374", "6086070 43 12895060839155405543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60251, 10, -2 }, { 2457, 10, -2 }, { 303, 10, -2 }, { 186, 10, -2 }, { 2151, 10, -2 }, { 463, 10, -2 }, { -143, 10, -2 }, { -1681, 10, -2 }, { 782, 10, -2 }, { -262, 10, -2 }, { 178, 10, -2 }, { 278, 10, -2 }, { 143, 10, -2 }, { -115, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1266919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3407, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 20, 16, 99, 47, 95, 6, 78, 93, 49, 72, 98, 11, 34, 71, 82, 100, 58, 53, 76, 92, 30, 46, 56, 60, 42, 22, 45, 38, 9, 90, 77, 37, 79, 41, 12, 75, 62, 66, 89, 40, 64, 74, 67, 69, 19, 97, 29, 54, 24, 88, 63, 87, 81, 85, 8, 27, 39, 57, 17, 61, 70, 35, 80, 26, 68, 13, 50, 15, 55, 7, 25, 73, 14, 21, 83, 84, 23, 51, 91, 36, 1, 59, 3, 94, 48, 28, 65, 96, 2, 10, 31, 18, 33, 43, 44, 52, 4, 86, 5, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.14", "11 0.33", "12 -0.18", "13 0.06", "14 0.03", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "27 0.34", "28 0.57", "29 0.3", "3 -0.36", "30 0.28", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "48 0.37", "5 -0.57", "52 0.5", "6 -0.57", "7 -0.57", "8 -0.73", "9 -0.09" } }, { 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 { 11, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 24 anion", "5 1 7 11 15 16 rings", "6 14 17 18 19 20 21 rings", "6 15 16 22 23 25 26 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }