PC-Compounds ::= { { id { id cid 59680409 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 27, 31, 34, 33, 35, 9, 10, 11, 12, 13, 46, 14, 16, 18, 15, 16, 20, 27, 54, 12, 36, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 15, 17, 19, 20, 22, 21, 47, 23, 48, 24, 23, 49, 25, 50, 51, 26, 52, 26, 53, 55, 28, 29, 30, 31, 56, 32, 57, 33, 33, 58, 59, 60, 61, 62, 63, 64 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -13041, 10, -4 }, { -32862, 10, -4 }, { -56305, 10, -4 }, { 12325, 10, -4 }, { -8924, 10, -4 }, { 23733, 10, -4 }, { 23995, 10, -4 }, { 1219, 10, -4 }, { 2763, 10, -4 }, { 14132, 10, -4 }, { 25126, 10, -4 }, { -10601, 10, -4 }, { 701, 10, -4 }, { 24559, 10, -4 }, { 24704, 10, -4 }, { 23415, 10, -4 }, { 25478, 10, -4 }, { 23255, 10, -4 }, { 22551, 10, -4 }, { 13977, 10, -4 }, { 22443, 10, -4 }, { 38056, 10, -4 }, { 22085, 10, -4 }, { 15052, 10, -4 }, { 39132, 10, -4 }, { 2763, 10, -3 }, { -11128, 10, -4 }, { -23018, 10, -4 }, { -22414, 10, -4 }, { -34784, 10, -4 }, { -33574, 10, -4 }, { -45944, 10, -4 }, { -45339, 10, -4 }, { -20471, 10, -4 }, { -67926, 10, -4 }, { 6719, 10, -4 }, { 718, 10, -4 }, { 20689, 10, -4 }, { 18893, 10, -4 }, { 32759, 10, -4 }, { 28864, 10, -4 }, { -17346, 10, -4 }, { -15405, 10, -4 }, { -3418, 10, -4 }, { 2267, 10, -4 }, { -17904, 10, -4 }, { 23522, 10, -4 }, { 22269, 10, -4 }, { 22031, 10, -4 }, { 47133, 10, -4 }, { 21419, 10, -4 }, { 6727, 10, -4 }, { 48925, 10, -4 }, { 1184, 10, -4 }, { 28486, 10, -4 }, { -13352, 10, -4 }, { -35435, 10, -4 }, { -54728, 10, -4 }, { -21656, 10, -4 }, { -1813, 10, -3 }, { -12327, 10, -4 }, { -75662, 10, -4 }, { -66139, 10, -4 }, { -71829, 10, -4 } }, y { { 32921, 10, -4 }, { -22655, 10, -4 }, { -11776, 10, -4 }, { 4501, 10, -4 }, { 10093, 10, -4 }, { -21065, 10, -4 }, { -11405, 10, -4 }, { 14404, 10, -4 }, { -5904, 10, -4 }, { 1428, 10, -3 }, { -1409, 10, -4 }, { 316, 10, -4 }, { 20379, 10, -4 }, { -7551, 10, -4 }, { -1863, 10, -4 }, { -22919, 10, -4 }, { 12174, 10, -4 }, { -31511, 10, -4 }, { -36349, 10, -4 }, { 19975, 10, -4 }, { -44132, 10, -4 }, { 18031, 10, -4 }, { -46503, 10, -4 }, { 33634, 10, -4 }, { 3169, 10, -3 }, { 39493, 10, -4 }, { 20955, 10, -4 }, { 12295, 10, -4 }, { -1285, 10, -4 }, { 17755, 10, -4 }, { -9407, 10, -4 }, { 9633, 10, -4 }, { -3949, 10, -4 }, { -27438, 10, -4 }, { -5408, 10, -4 }, { -11927, 10, -4 }, { -12687, 10, -4 }, { 22399, 10, -4 }, { 9613, 10, -4 }, { 6483, 10, -4 }, { -838, 10, -3 }, { -7602, 10, -4 }, { 5076, 10, -4 }, { 26343, 10, -4 }, { 27212, 10, -4 }, { 14451, 10, -4 }, { -29272, 10, -4 }, { -38239, 10, -4 }, { -52606, 10, -4 }, { 12106, 10, -4 }, { -56783, 10, -4 }, { 40413, 10, -4 }, { 36252, 10, -4 }, { 4528, 10, -4 }, { 50125, 10, -4 }, { -5165, 10, -4 }, { 283, 10, -2 }, { 14552, 10, -4 }, { -38183, 10, -4 }, { -22904, 10, -4 }, { -26308, 10, -4 }, { -13099, 10, -4 }, { -1441, 10, -4 }, { 2193, 10, -4 } }, z { { 12533, 10, -4 }, { 12719, 10, -4 }, { 2473, 10, -4 }, { -22562, 10, -4 }, { -41462, 10, -4 }, { -2799, 10, -4 }, { 17376, 10, -4 }, { 10032, 10, -4 }, { -26555, 10, -4 }, { -33369, 10, -4 }, { -18711, 10, -4 }, { -30686, 10, -4 }, { -37457, 10, -4 }, { -4976, 10, -4 }, { 7542, 10, -4 }, { 10999, 10, -4 }, { 1022, 10, -3 }, { -11988, 10, -4 }, { 15711, 10, -4 }, { 11404, 10, -4 }, { -7473, 10, -4 }, { 11651, 10, -4 }, { 6871, 10, -4 }, { 14019, 10, -4 }, { 14266, 10, -4 }, { 1545, 10, -3 }, { 10652, 10, -4 }, { 8511, 10, -4 }, { 11635, 10, -4 }, { 3377, 10, -4 }, { 9625, 10, -4 }, { 1368, 10, -4 }, { 4493, 10, -4 }, { 17916, 10, -4 }, { -2806, 10, -4 }, { -34843, 10, -4 }, { -18201, 10, -4 }, { -29996, 10, -4 }, { -42098, 10, -4 }, { -1816, 10, -3 }, { -26296, 10, -4 }, { -34126, 10, -4 }, { -2205, 10, -3 }, { -29214, 10, -4 }, { -45876, 10, -4 }, { -43534, 10, -4 }, { -22569, 10, -4 }, { 26384, 10, -4 }, { -14206, 10, -4 }, { 10763, 10, -4 }, { 10263, 10, -4 }, { 15156, 10, -4 }, { 15384, 10, -4 }, { 7716, 10, -4 }, { 175, 10, -2 }, { 16099, 10, -4 }, { 825, 10, -4 }, { -2664, 10, -4 }, { 19666, 10, -4 }, { 27609, 10, -4 }, { 10674, 10, -4 }, { -3757, 10, -4 }, { -12859, 10, -4 }, { 4047, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038EA69900000001" }, { 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 { 1125404, 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 { 66094, 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 { "11093857 51 17969522547985495062", "11578080 2 17751067021293366164", "12156800 1 16607473081688392324", "12788726 201 17403480480557404250", "13583140 156 18341602681978183237", "14856354 85 17119737177342240918", "14863182 85 18264218074093661416", "14932701 244 13794013523020873099", "15484559 13 17771067382389303393", "17980427 23 17026271416857479841", "19319366 153 17915445297771998856", "20775530 9 18045798783655812155", "21133410 32 16883909787142033234", "21133410 90 17251703929517873144", "23419403 2 17970599971123201872", "23559900 14 18261126196299898111", "25222932 49 17986949842399467039", "3380486 77 17261327894999395800", "3493558 16 17321306662553287974", "35225 105 16820527047345291214", "463206 1 17761781667542332035", "469060 322 16021644439056375352", "484985 159 16605470248075441210", "5080951 261 16455466097808405946", "563151 248 17059761326470796280", "6669772 16 17916313917049344348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67777, 10, -2 }, { 863, 10, -2 }, { 547, 10, -2 }, { 34, 10, -1 }, { 158, 10, -1 }, { 321, 10, -2 }, { -533, 10, -2 }, { 113, 10, -2 }, { 31, 10, -1 }, { -653, 10, -2 }, { 281, 10, -2 }, { -86, 10, -2 }, { -151, 10, -2 }, { 146, 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 { 1481204, 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 { 3681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 74, 54, 76, 48, 41, 94, 89, 116, 80, 113, 28, 86, 67, 51, 100, 68, 42, 101, 90, 71, 93, 18, 32, 81, 83, 3, 82, 85, 108, 91, 16, 61, 44, 88, 111, 29, 119, 62, 64, 84, 95, 106, 49, 73, 57, 43, 40, 96, 78, 58, 120, 69, 37, 110, 97, 33, 59, 109, 104, 15, 19, 117, 103, 50, 79, 98, 24, 65, 21, 27, 25, 63, 56, 38, 9, 87, 36, 45, 99, 92, 105, 52, 2, 4, 75, 107, 10, 115, 77, 66, 30, 13, 72, 46, 17, 34, 70, 22, 53, 39, 20, 35, 31, 112, 118, 6, 14, 102, 47, 12, 23, 60, 55, 11, 26, 5, 114, 7 } } } } }, 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 { "48", "1 -0.57", "10 0.27", "11 0.45", "12 0.27", "13 0.27", "14 -0.33", "15 0.17", "16 0.14", "17 0.05", "18 -0.18", "19 -0.11", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 0.09", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.81", "46 0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.33", "7 -0.57", "8 -0.55", "9 0.27" } }, { 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 { 92, 10, -1 } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 8 donor", "3 6 7 16 cation", "5 6 7 14 15 16 rings", "6 17 20 22 24 25 26 rings", "6 28 29 30 31 32 33 rings", "6 4 5 9 10 12 13 rings", "6 6 16 18 19 21 23 rings" } } }, count { heavy-atom 35, 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 2 } } }