PC-Compounds ::= { { id { id cid 5361110 }, 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 }, element { cl, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 17, 3, 7, 14, 8, 20, 7, 10, 9, 11, 7, 8, 9, 13, 12, 11, 21, 22, 23, 24, 15, 16, 25, 26, 27, 28, 29, 30, 17, 31, 18, 32, 19, 19, 33, 34 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 34 }, conformers { { x { { 36502, 10, -4 }, { -29317, 10, -4 }, { -20446, 10, -4 }, { -29905, 10, -4 }, { -247, 10, -3 }, { -9547, 10, -4 }, { -23748, 10, -4 }, { -8801, 10, -4 }, { 313, 10, -4 }, { -23585, 10, -4 }, { -16473, 10, -4 }, { 1466, 10, -3 }, { 2099, 10, -4 }, { -43162, 10, -4 }, { 18361, 10, -4 }, { 24315, 10, -4 }, { 31845, 10, -4 }, { 37796, 10, -4 }, { 41562, 10, -4 }, { -21404, 10, -4 }, { -16973, 10, -4 }, { -31628, 10, -4 }, { -21443, 10, -4 }, { -16551, 10, -4 }, { 9115, 10, -4 }, { -2161, 10, -4 }, { 7555, 10, -4 }, { -4423, 10, -3 }, { -486, 10, -2 }, { -47864, 10, -4 }, { 11058, 10, -4 }, { 21625, 10, -4 }, { 45362, 10, -4 }, { 52105, 10, -4 } }, y { { -22924, 10, -4 }, { -13339, 10, -4 }, { -20536, 10, -4 }, { 9278, 10, -4 }, { 22633, 10, -4 }, { -1016, 10, -4 }, { -712, 10, -4 }, { -1347, 10, -3 }, { 10068, 10, -4 }, { 22351, 10, -4 }, { 26722, 10, -4 }, { 6413, 10, -4 }, { -19902, 10, -4 }, { -17083, 10, -4 }, { -5171, 10, -4 }, { 1459, 10, -3 }, { -8608, 10, -4 }, { 11153, 10, -4 }, { -447, 10, -4 }, { -30384, 10, -4 }, { 22527, 10, -4 }, { 29522, 10, -4 }, { 23206, 10, -4 }, { 37675, 10, -4 }, { -12681, 10, -4 }, { -25316, 10, -4 }, { -27168, 10, -4 }, { -2794, 10, -3 }, { -13846, 10, -4 }, { -12505, 10, -4 }, { -11398, 10, -4 }, { 23622, 10, -4 }, { 17494, 10, -4 }, { -3004, 10, -4 } }, z { { 14918, 10, -4 }, { 1443, 10, -4 }, { -5527, 10, -4 }, { 8451, 10, -4 }, { -2561, 10, -4 }, { -2387, 10, -4 }, { 3199, 10, -4 }, { -77, 10, -2 }, { -2234, 10, -4 }, { 9746, 10, -4 }, { -298, 10, -3 }, { -117, 10, -3 }, { -15557, 10, -4 }, { 2349, 10, -4 }, { 5597, 10, -4 }, { -6966, 10, -4 }, { 6578, 10, -4 }, { -5985, 10, -4 }, { 785, 10, -4 }, { -7583, 10, -4 }, { 18491, 10, -4 }, { 11761, 10, -4 }, { -121, 10, -2 }, { -342, 10, -3 }, { -19801, 10, -4 }, { -24087, 10, -4 }, { -9463, 10, -4 }, { 3302, 10, -4 }, { -6582, 10, -4 }, { 11111, 10, -4 }, { 10693, 10, -4 }, { -12374, 10, -4 }, { -10514, 10, -4 }, { 1462, 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 "0051CDD600000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 837347, 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 { 30494, 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 { "10616163 171 18411141320572768078", "10759866 29 18260555532426840956", "11132069 177 18343026562141349825", "11578080 2 18044627967060603180", "11680986 33 17912369718951524663", "12251169 10 18337393729749418824", "12553582 1 18267858565730719310", "12633257 1 18193561060247965154", "13140716 1 18339636716527628624", "13221675 6 18410576218977615326", "13538477 17 18408882902219786964", "13583140 156 17386860417089082569", "14420673 8 17836082274271613546", "15375462 189 18336545040006328730", "15375462 478 18410012173691638439", "15442244 35 18263077726343907882", "15669948 3 18343020012521782948", "16110190 28 17905032670103449698", "16752209 62 18272642450575722343", "16945 1 18192995911245018252", "17492 89 18335419028441672266", "17804303 29 18130514118645007017", "19422 9 18334858303401856330", "20261772 1 18339657662919601089", "20442098 301 18409727327365833088", "20510252 161 17988934382860630057", "20871998 184 18272089391979631853", "21267235 1 18337120054633836078", "21501502 16 18335986380830776600", "22112679 90 17842829190386602478", "22182313 1 18128556885569873567", "22445834 79 18334856117289752874", "23402539 116 18202279247523243671", "23419403 2 15045759532058702703", "23463225 33 18410013242964298358", "23559900 14 18058179319318335164", "23566358 27 18041854913373198846", "23598291 2 18188493476133955606", "23598294 1 18342457036803949520", "2748010 2 17402057695030297973", "312423 11 18261116244813154922", "34934 24 17982167030562486740", "352729 6 18197495125679436324", "427121 178 16410744767838203745", "465052 167 18194693789723260747", "474 4 17680153160045809556", "5104073 3 18411696561386720776", "58807428 26 18051702044663454627", "7097593 13 18045212752843404882", "90316 7 18408885101053313945", "90525 40 18341330015815567246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37296, 10, -2 }, { 712, 10, -2 }, { 289, 10, -2 }, { 111, 10, -2 }, { 204, 10, -2 }, { 39, 10, -2 }, { 0, 10, 0 }, { -214, 10, -2 }, { 183, 10, -2 }, { -12, 10, -1 }, { -2, 10, -2 }, { 37, 10, -2 }, { -42, 10, -2 }, { -142, 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 { 798901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2081, 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 { 7, 4, 6, 1, 8, 3, 5, 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 { "24", "1 -0.18", "10 0.25", "11 0.25", "12 0.09", "13 0.14", "14 0.37", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.42", "20 0.4", "3 -0.5", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.7", "5 -0.7", "6 0.03", "7 0.49", "8 -0.04", "9 0.35" } }, { 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 { 18, 10, -1 } }, { 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 { "6", "1 3 donor", "1 5 acceptor", "3 2 4 7 cation", "5 2 3 6 7 8 rings", "6 12 15 16 17 18 19 rings", "7 4 5 6 7 9 10 11 rings" } } }, count { heavy-atom 19, 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 4 } } }