PC-Compounds ::= { { id { id cid 5338157 }, 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 }, element { cl, cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 19, 12, 13, 15, 8, 12, 13, 13, 15, 32, 9, 10, 11, 23, 24, 25, 26, 27, 28, 29, 30, 31, 14, 15, 16, 17, 33, 18, 19, 20, 21, 22, 34, 22, 35, 36 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 15, right 16, rtop 33, rbottom 17, parity opposite, 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 }, conformers { { x { { -23089, 10, -4 }, { -22638, 10, -4 }, { 15582, 10, -4 }, { 33543, 10, -4 }, { -12062, 10, -4 }, { 25003, 10, -4 }, { 10876, 10, -4 }, { 38393, 10, -4 }, { 40087, 10, -4 }, { 4875, 10, -3 }, { 40232, 10, -4 }, { 1429, 10, -3 }, { 23919, 10, -4 }, { 865, 10, -4 }, { -1029, 10, -4 }, { -10022, 10, -4 }, { -23959, 10, -4 }, { -30595, 10, -4 }, { -30395, 10, -4 }, { -43814, 10, -4 }, { -43614, 10, -4 }, { -50322, 10, -4 }, { 37265, 10, -4 }, { 50571, 10, -4 }, { 34335, 10, -4 }, { 49302, 10, -4 }, { 48947, 10, -4 }, { 58693, 10, -4 }, { 34598, 10, -4 }, { 50755, 10, -4 }, { 37391, 10, -4 }, { 10015, 10, -4 }, { -9126, 10, -4 }, { -49195, 10, -4 }, { -4884, 10, -3 }, { -60613, 10, -4 } }, y { { -8473, 10, -4 }, { -3043, 10, -4 }, { -20849, 10, -4 }, { 2213, 10, -3 }, { 17727, 10, -4 }, { 444, 10, -4 }, { 19399, 10, -4 }, { -534, 10, -3 }, { -13015, 10, -4 }, { 5924, 10, -4 }, { -14937, 10, -4 }, { -8644, 10, -4 }, { 14452, 10, -4 }, { -2269, 10, -4 }, { 12365, 10, -4 }, { -10069, 10, -4 }, { -5387, 10, -4 }, { -4391, 10, -4 }, { -1994, 10, -4 }, { 51, 10, -4 }, { 2448, 10, -4 }, { 3472, 10, -4 }, { -6786, 10, -4 }, { -1592, 10, -3 }, { -22281, 10, -4 }, { 10913, 10, -4 }, { 12566, 10, -4 }, { 1197, 10, -4 }, { -24266, 10, -4 }, { -17902, 10, -4 }, { -10146, 10, -4 }, { 29488, 10, -4 }, { -20878, 10, -4 }, { 911, 10, -4 }, { 5157, 10, -4 }, { 6932, 10, -4 } }, z { { 26767, 10, -4 }, { -27761, 10, -4 }, { -1461, 10, -4 }, { 2115, 10, -4 }, { 142, 10, -3 }, { -5, 10, -4 }, { 1682, 10, -4 }, { -527, 10, -4 }, { -1369, 10, -3 }, { 28, 10, -3 }, { 11286, 10, -4 }, { -633, 10, -4 }, { 1297, 10, -4 }, { -159, 10, -4 }, { 1032, 10, -4 }, { -82, 10, -3 }, { -468, 10, -4 }, { 11716, 10, -4 }, { -12325, 10, -4 }, { 1205, 10, -3 }, { -11992, 10, -4 }, { 195, 10, -4 }, { -22262, 10, -4 }, { -151, 10, -2 }, { -14332, 10, -4 }, { 10042, 10, -4 }, { -8457, 10, -4 }, { -32, 10, -3 }, { 105, 10, -2 }, { 1219, 10, -3 }, { 20732, 10, -4 }, { 2571, 10, -4 }, { -1691, 10, -4 }, { 21456, 10, -4 }, { -21131, 10, -4 }, { 455, 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 "0051742D00000001" }, { 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 { 926091, 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 { 35522, 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 { "10366900 7 18186810157706467203", "10369192 42 17319315481192191596", "11471102 20 18411698798611026428", "11796584 16 16950559948586548650", "12107183 9 15478485269432672850", "12236239 1 17561084696584272715", "12553582 1 18341331106985394502", "12596599 1 17917439755950873951", "12670546 56 15769776814657003682", "13140716 1 18339640165439277290", "13224815 77 18335703862045072746", "13533116 47 15410621328548405599", "13583140 156 16951383564241641208", "13675066 3 18041000686626012529", "14289901 80 15913319234737511050", "14386348 63 18040721380554974066", "15375358 24 18260267451558248899", "15653759 3 17603304877443018691", "15848702 151 17775293720175156902", "16945 1 18412262822475219678", "17349148 13 17632581556386659439", "1813 80 18272380728375340684", "18186145 218 18260543446066973430", "200 152 18131910455747420233", "20511986 3 17632280272878355001", "20645477 70 18411701002098002462", "21033648 29 17895176818826238189", "21267235 1 18341903969343409870", "22094290 60 16081087082516122623", "23175994 123 18260835890880911485", "23493267 7 17240476996680605569", "23557571 272 16877657954908042909", "23559900 14 17240482473070142506", "26918003 58 18040154015565128570", "34934 24 18341324608958033076", "474 4 18272932764774605914", "5104073 3 18340767143118953291", "5265222 85 16733568073545048658", "633830 44 18343023302361347166", "7495541 125 17386010593500584412", "77492 1 17561083618346988879", "9971528 1 17846499210535373038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42892, 10, -2 }, { 996, 10, -2 }, { 182, 10, -2 }, { 171, 10, -2 }, { 149, 10, -2 }, { 27, 10, -2 }, { -5, 10, -1 }, { 6, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { 61, 10, -2 }, { 178, 10, -2 }, { -24, 10, -2 }, { 52, 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 { 908448, 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 { 2403, 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 "2010.05.05" }, value ivec { 1 } } } } }, 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 { "24", "1 -0.18", "12 0.62", "13 0.69", "14 0.03", "15 0.62", "16 -0.18", "17 0.03", "18 0.18", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.3" } }, { 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 { 24, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "4 8 9 10 11 hydrophobe", "6 17 18 19 20 21 22 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 3 } } }