PC-Compounds ::= { { id { id cid 65389146 }, 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 }, element { o, o, o, n, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 8, 8, 9, 11, 16, 10, 14, 17, 10, 15, 12, 20, 38, 21, 10, 29, 30, 12, 31, 32, 33, 34, 14, 15, 18, 19, 35, 36, 37, 22, 23, 21, 39, 24, 40, 25, 41, 42, 24, 26, 43, 27, 44, 45, 46, 47, 48, 28, 49, 28, 50, 51 }, order { double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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, 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 }, conformers { { x { { -15439, 10, -4 }, { -70526, 10, -4 }, { -62401, 10, -4 }, { 20283, 10, -4 }, { -143, 10, -3 }, { -10634, 10, -4 }, { 56847, 10, -4 }, { -61009, 10, -4 }, { 12804, 10, -4 }, { -569, 10, -4 }, { 34718, 10, -4 }, { 42503, 10, -4 }, { -24978, 10, -4 }, { -13531, 10, -4 }, { -23092, 10, -4 }, { 16116, 10, -4 }, { 9681, 10, -4 }, { -37528, 10, -4 }, { -3396, 10, -3 }, { 64425, 10, -4 }, { -48267, 10, -4 }, { 1458, 10, -3 }, { 15564, 10, -4 }, { -46492, 10, -4 }, { 79379, 10, -4 }, { 25363, 10, -4 }, { 26346, 10, -4 }, { 31246, 10, -4 }, { 1782, 10, -3 }, { 11282, 10, -4 }, { 37392, 10, -4 }, { 37746, 10, -4 }, { 4013, 10, -3 }, { 39707, 10, -4 }, { 17957, 10, -4 }, { 5464, 10, -4 }, { 21256, 10, -4 }, { 59268, 10, -4 }, { -3877, 10, -3 }, { -32701, 10, -4 }, { 61893, 10, -4 }, { 62001, 10, -4 }, { 10187, 10, -4 }, { 11635, 10, -4 }, { -54622, 10, -4 }, { 82395, 10, -4 }, { 82362, 10, -4 }, { 84921, 10, -4 }, { 29196, 10, -4 }, { 30868, 10, -4 }, { 39634, 10, -4 } }, y { { -21567, 10, -4 }, { 8625, 10, -4 }, { -10264, 10, -4 }, { 15015, 10, -4 }, { -63, 10, -2 }, { 14276, 10, -4 }, { 13772, 10, -4 }, { 6, 10, -2 }, { 11407, 10, -4 }, { 622, 10, -3 }, { 15075, 10, -4 }, { 13533, 10, -4 }, { -1473, 10, -4 }, { -1072, 10, -3 }, { 10529, 10, -4 }, { 28148, 10, -4 }, { -15408, 10, -4 }, { -4824, 10, -4 }, { 19209, 10, -4 }, { 12045, 10, -4 }, { 3914, 10, -4 }, { -19948, 10, -4 }, { -19708, 10, -4 }, { 15921, 10, -4 }, { 12355, 10, -4 }, { -28791, 10, -4 }, { -28549, 10, -4 }, { -33091, 10, -4 }, { 3944, 10, -4 }, { 20014, 10, -4 }, { 6533, 10, -4 }, { 2411, 10, -3 }, { 21648, 10, -4 }, { 4077, 10, -4 }, { 36166, 10, -4 }, { 28247, 10, -4 }, { 30732, 10, -4 }, { 6385, 10, -4 }, { -14244, 10, -4 }, { 28639, 10, -4 }, { 2491, 10, -4 }, { 20051, 10, -4 }, { -16603, 10, -4 }, { -16636, 10, -4 }, { 22985, 10, -4 }, { 2188, 10, -3 }, { 4279, 10, -4 }, { 11128, 10, -4 }, { -32304, 10, -4 }, { -31972, 10, -4 }, { -39985, 10, -4 } }, z { { -6892, 10, -4 }, { -739, 10, -3 }, { -1508, 10, -3 }, { 3495, 10, -4 }, { 4313, 10, -4 }, { 11931, 10, -4 }, { -4193, 10, -4 }, { -8957, 10, -4 }, { 1533, 10, -3 }, { 10451, 10, -4 }, { 6185, 10, -4 }, { -6845, 10, -4 }, { -52, 10, -4 }, { -144, 10, -3 }, { 6801, 10, -4 }, { -1583, 10, -4 }, { 3951, 10, -4 }, { -5274, 10, -4 }, { 838, 10, -3 }, { -16504, 10, -4 }, { -3636, 10, -4 }, { -8294, 10, -4 }, { 15845, 10, -4 }, { 3197, 10, -4 }, { -13834, 10, -4 }, { -8646, 10, -4 }, { 15493, 10, -4 }, { 3248, 10, -4 }, { 21464, 10, -4 }, { 21981, 10, -4 }, { 12555, 10, -4 }, { 11644, 10, -4 }, { -13797, 10, -4 }, { -11665, 10, -4 }, { 5666, 10, -4 }, { -4111, 10, -4 }, { -10887, 10, -4 }, { 2404, 10, -4 }, { -10557, 10, -4 }, { 1365, 10, -3 }, { -2125, 10, -3 }, { -23591, 10, -4 }, { -17657, 10, -4 }, { 25503, 10, -4 }, { 4664, 10, -4 }, { -9347, 10, -4 }, { -7064, 10, -4 }, { -23195, 10, -4 }, { -18181, 10, -4 }, { 24756, 10, -4 }, { 2975, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "03E5C25A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 922637, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50856, 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 { "10693767 8 18131072589623097350", "11578080 2 17750223716937631724", "11963148 33 18124014974998870167", "13140716 1 17623268873826035561", "13257819 101 17095516318891896348", "13540713 5 18126573310036455384", "14931854 50 18272099288111887260", "15183329 4 18411704296633752828", "15475509 35 12967129436804873157", "15961568 22 17676203559274946125", "17492 54 18411427215476774458", "1813 80 18124025732947031995", "18681886 176 17560797762150539816", "20554085 129 18199734977827781480", "20612939 158 18335700490337489971", "20691752 17 17823422595571372145", "21344244 246 18341620295987230134", "21521239 73 18060427902433637262", "22393880 68 18059569256249648366", "23559900 14 18200869673331708345", "25147074 1 18129947771931760769", "312423 11 18272088254493546675", "4058900 60 18041007241405580474", "474 4 18186804707572108640", "5104073 3 18202274789816702243", "513532 50 17489861636119152594", "59521660 218 17822292345675184770", "59755656 215 18341895207757916700", "6138700 20 18411991248141593692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53371, 10, -2 }, { 1496, 10, -2 }, { 34, 10, -1 }, { 142, 10, -2 }, { 24, 10, -2 }, { 211, 10, -2 }, { -9, 10, -2 }, { -806, 10, -2 }, { 963, 10, -2 }, { 406, 10, -2 }, { -38, 10, -2 }, { 7, 10, -1 }, { 19, 10, -2 }, { -205, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1137736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 5, 11, 20, 3, 12, 13, 6, 9, 16, 18, 14, 25, 7, 4, 2, 10, 24, 22, 21, 17, 15, 19, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.57", "10 0.45", "11 0.27", "12 0.27", "13 0.09", "14 0.54", "15 0.18", "16 0.27", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.52", "20 0.27", "21 0.13", "22 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.52", "38 0.36", "39 0.15", "4 -0.81", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.24", "50 0.15", "51 0.15", "6 -0.63", "7 -0.9", "8 0.91", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 7 cation", "1 7 donor", "6 13 15 18 19 21 24 rings", "6 17 22 23 26 27 28 rings", "6 5 6 10 13 14 15 rings" } } }, count { heavy-atom 28, 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 5 } } }