PC-Compounds ::= { { id { id cid 45906786 }, 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 }, element { s, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 9, 12, 17, 22, 19, 37, 19, 9, 13, 8, 9, 11, 10, 25, 26, 19, 27, 28, 14, 29, 13, 15, 16, 17, 18, 20, 30, 21, 31, 23, 22, 32, 21, 33, 34, 24, 24, 35, 36 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 11, rtop 14, rbottom 29, 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 }, conformers { { x { { 22001, 10, -4 }, { -22311, 10, -4 }, { -51293, 10, -4 }, { -13155, 10, -4 }, { -14739, 10, -4 }, { 23214, 10, -4 }, { 254, 10, -4 }, { -5115, 10, -4 }, { 14964, 10, -4 }, { -7038, 10, -4 }, { -8131, 10, -4 }, { 37608, 10, -4 }, { 36241, 10, -4 }, { -22807, 10, -4 }, { 50157, 10, -4 }, { 47862, 10, -4 }, { -29312, 10, -4 }, { -30233, 10, -4 }, { -11969, 10, -4 }, { 61496, 10, -4 }, { 60386, 10, -4 }, { -44165, 10, -4 }, { -43245, 10, -4 }, { -5067, 10, -3 }, { -14559, 10, -4 }, { 1763, 10, -4 }, { -14372, 10, -4 }, { 2445, 10, -4 }, { -438, 10, -3 }, { 51099, 10, -4 }, { 47109, 10, -4 }, { -25317, 10, -4 }, { 71305, 10, -4 }, { 69316, 10, -4 }, { -48308, 10, -4 }, { -61517, 10, -4 }, { -16432, 10, -4 } }, y { { -18837, 10, -4 }, { -22447, 10, -4 }, { -815, 10, -4 }, { 44525, 10, -4 }, { 35068, 10, -4 }, { 687, 10, -3 }, { -2252, 10, -4 }, { 10476, 10, -4 }, { -3252, 10, -4 }, { 2159, 10, -3 }, { -11868, 10, -4 }, { -11725, 10, -4 }, { 2169, 10, -4 }, { -11754, 10, -4 }, { -17989, 10, -4 }, { 10049, 10, -4 }, { -17121, 10, -4 }, { -6248, 10, -4 }, { 34205, 10, -4 }, { -996, 10, -3 }, { 3879, 10, -4 }, { -6107, 10, -4 }, { -16982, 10, -4 }, { -11476, 10, -4 }, { 8628, 10, -4 }, { 13835, 10, -4 }, { 1866, 10, -3 }, { 23895, 10, -4 }, { -20871, 10, -4 }, { -28788, 10, -4 }, { 20869, 10, -4 }, { -2055, 10, -4 }, { -14609, 10, -4 }, { 9963, 10, -4 }, { -21159, 10, -4 }, { -11364, 10, -4 }, { 52665, 10, -4 } }, z { { 1023, 10, -4 }, { 19429, 10, -4 }, { -21609, 10, -4 }, { -4382, 10, -4 }, { 16233, 10, -4 }, { -693, 10, -4 }, { 1828, 10, -4 }, { 8033, 10, -4 }, { 642, 10, -4 }, { -2271, 10, -4 }, { -2547, 10, -4 }, { -749, 10, -4 }, { -1503, 10, -4 }, { -1802, 10, -4 }, { -1423, 10, -4 }, { -2984, 10, -4 }, { 9308, 10, -4 }, { -12246, 10, -4 }, { 4341, 10, -4 }, { -2891, 10, -4 }, { -3663, 10, -4 }, { -1158, 10, -3 }, { 9975, 10, -4 }, { -47, 10, -3 }, { 13302, 10, -4 }, { 15921, 10, -4 }, { -9845, 10, -4 }, { -7246, 10, -4 }, { -736, 10, -3 }, { -828, 10, -4 }, { -3599, 10, -4 }, { -2099, 10, -3 }, { -3435, 10, -4 }, { -4805, 10, -4 }, { 18626, 10, -4 }, { 46, 10, -4 }, { 2, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC7B6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564842, 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 { 35651, 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 { "10670039 82 18338254704148690724", "11045515 52 18260829336381185213", "11578080 2 12469796146827099854", "12107183 9 17615123283755456410", "12166972 35 17822014254341107548", "12236239 1 17346322625948025930", "12293681 160 18188758471337099449", "12516196 113 18340486767675143939", "12760667 363 18343302552645341934", "12788726 201 18336818693689240835", "13134695 92 18128535049719127213", "13673619 4 17677907906025904251", "13911987 19 18264497341620751470", "140371 6 18261688037972155622", "14508225 48 18411694391806451469", "14840074 17 17917433176419257070", "14931854 50 18192687005357155093", "17492 89 18268150860337197150", "1813 80 18059030474098326877", "19301676 85 16685992990678547030", "200 152 18343864420224845586", "20775438 99 17118842651613288255", "21049683 271 18118691147811495861", "21236236 1 18271247127339084241", "21267235 1 18412272723097822446", "21641784 216 18336563659006627340", "21792961 116 18186517696462155435", "23175994 123 18337393837635135111", "23402539 116 18201720656550216287", "23557571 272 18410295787588306580", "23558518 356 18118135675063853306", "23559900 14 18260826042420389026", "23569914 152 17333072136591569350", "266924 87 18338514110655200911", "283562 15 18410293571058283555", "2871803 45 18408885127429597150", "3004659 81 18040432209577507114", "350125 39 18342179951679577720", "5104073 3 18340764824807174266", "5171179 24 17774704455395528473", "5283173 99 18040709247272551333", "7164475 11 18340768135614879708", "7226269 152 18334574603853606269", "81228 2 18338801109123300273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46649, 10, -2 }, { 1268, 10, -2 }, { 35, 10, -1 }, { 12, 10, -1 }, { 105, 10, -1 }, { 544, 10, -2 }, { -2, 10, -2 }, { -61, 10, -1 }, { -301, 10, -2 }, { -246, 10, -2 }, { 96, 10, -2 }, { -185, 10, -2 }, { -8, 10, -2 }, { 21, 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 { 1003143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2598, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 36, 53, 58, 43, 28, 47, 46, 51, 35, 42, 32, 20, 48, 14, 49, 38, 9, 13, 50, 33, 27, 22, 5, 8, 29, 52, 37, 30, 39, 40, 26, 3, 21, 57, 55, 54, 23, 15, 31, 44, 41, 19, 25, 18, 16, 24, 34, 45, 4, 11, 2, 12, 10, 7, 6, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.06", "11 -0.18", "12 0.04", "13 0.23", "14 0.03", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 0.66", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.09", "8 0.14", "9 0.33" } }, { 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 { 5, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 19 anion", "5 1 6 9 12 13 rings", "6 12 13 15 16 20 21 rings", "6 14 17 18 22 23 24 rings" } } }, count { heavy-atom 24, 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 1 } } }