PC-Compounds ::= { { id { id cid 51380908 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, 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, h }, charge { { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 15, 16, 5, 6, 11, 17, 22, 24, 27, 25, 28, 17, 21, 22, 22, 23, 37, 23, 24, 23, 25, 17, 18, 19, 29, 30, 20, 31, 32, 33, 34, 21, 35, 36, 26, 26, 38, 39, 40, 41, 42, 43, 44 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 2, right 22, rtop 7, rbottom 12, parity any, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -46672, 10, -4 }, { -14582, 10, -4 }, { -40097, 10, -4 }, { -58005, 10, -4 }, { -165, 10, -2 }, { -20299, 10, -4 }, { 2289, 10, -4 }, { 34223, 10, -4 }, { 65771, 10, -4 }, { -11788, 10, -4 }, { 1468, 10, -4 }, { 20701, 10, -4 }, { 27365, 10, -4 }, { 43405, 10, -4 }, { -34771, 10, -4 }, { -52041, 10, -4 }, { -21303, 10, -4 }, { -38728, 10, -4 }, { -62533, 10, -4 }, { -29232, 10, -4 }, { -16012, 10, -4 }, { 7131, 10, -4 }, { 31001, 10, -4 }, { 3744, 10, -3 }, { 52988, 10, -4 }, { 5057, 10, -3 }, { 20536, 10, -4 }, { 67673, 10, -4 }, { -43416, 10, -4 }, { -56169, 10, -4 }, { -49144, 10, -4 }, { -65805, 10, -4 }, { -71316, 10, -4 }, { -58617, 10, -4 }, { -32087, 10, -4 }, { -8219, 10, -4 }, { 24157, 10, -4 }, { 58461, 10, -4 }, { 1424, 10, -3 }, { 1714, 10, -3 }, { 19601, 10, -4 }, { 64945, 10, -4 }, { 62034, 10, -4 }, { 78302, 10, -4 } }, y { { 2607, 10, -4 }, { -3624, 10, -4 }, { 2713, 10, -4 }, { 11429, 10, -4 }, { 6244, 10, -4 }, { -16973, 10, -4 }, { -26244, 10, -4 }, { 26115, 10, -4 }, { -4492, 10, -4 }, { 5111, 10, -4 }, { -4784, 10, -4 }, { -16137, 10, -4 }, { 5152, 10, -4 }, { -10412, 10, -4 }, { 5597, 10, -4 }, { -14099, 10, -4 }, { 2922, 10, -4 }, { 10855, 10, -4 }, { -1839, 10, -3 }, { 13244, 10, -4 }, { 10229, 10, -4 }, { -15347, 10, -4 }, { -6661, 10, -4 }, { 13956, 10, -4 }, { -1132, 10, -4 }, { 11339, 10, -4 }, { 28258, 10, -4 }, { -17476, 10, -4 }, { -20753, 10, -4 }, { -14463, 10, -4 }, { 13098, 10, -4 }, { -28625, 10, -4 }, { -11867, 10, -4 }, { -18073, 10, -4 }, { 17321, 10, -4 }, { 11901, 10, -4 }, { -24782, 10, -4 }, { 18597, 10, -4 }, { 27709, 10, -4 }, { 21128, 10, -4 }, { 38328, 10, -4 }, { -25241, 10, -4 }, { -18658, 10, -4 }, { -18621, 10, -4 } }, z { { 494, 10, -3 }, { 9061, 10, -4 }, { 17944, 10, -4 }, { 2516, 10, -4 }, { 19671, 10, -4 }, { 10595, 10, -4 }, { -2931, 10, -4 }, { 1254, 10, -3 }, { -5213, 10, -4 }, { -14943, 10, -4 }, { 5943, 10, -4 }, { -1946, 10, -4 }, { 5374, 10, -4 }, { -3638, 10, -4 }, { -7455, 10, -4 }, { 2007, 10, -4 }, { -5592, 10, -4 }, { -19704, 10, -4 }, { 12017, 10, -4 }, { -29575, 10, -4 }, { -26723, 10, -4 }, { 742, 10, -4 }, { 29, 10, -4 }, { 7114, 10, -4 }, { -1619, 10, -4 }, { 3771, 10, -4 }, { 15791, 10, -4 }, { -10717, 10, -4 }, { 249, 10, -3 }, { -8124, 10, -4 }, { -2181, 10, -3 }, { 9948, 10, -4 }, { 11604, 10, -4 }, { 22234, 10, -4 }, { -39204, 10, -4 }, { -34084, 10, -4 }, { -6027, 10, -4 }, { 5279, 10, -4 }, { 6845, 10, -4 }, { 2338, 10, -3 }, { 19963, 10, -4 }, { -3492, 10, -4 }, { -2003, 10, -3 }, { -13044, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "031002AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732692, 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 { 5593, 10, -2 } }, { 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 16588024632021139008", "10670039 82 16732698325270707886", "11045977 3 18410577309825540091", "11595378 159 15864339225545426181", "12166972 35 18409174320277896456", "12236239 1 17131830967010969168", "12403259 415 18260821596976471388", "12616971 3 17203606008114568356", "13402501 40 18333448742211183196", "13782708 43 18187081733105820818", "15021287 119 17490150802760155472", "15183329 4 17988637472578611854", "15419008 47 18259988188416245293", "21033648 144 18129368445331414396", "21033648 29 18187351134955595684", "21792961 116 18188216404184915398", "22122407 14 17989216923749113425", "221357 26 18343016654189972052", "23557571 272 17676489411060018919", "23559900 14 16879624873994570510", "341906 21 16660911206313156780", "4325135 7 18412828006160021887", "46194498 28 18041842938846602980", "469060 322 17678159680866069063", "508706 21 18040986380005547255", "574716 61 17417233450738022604", "59755656 215 18334583421411571666", "59755656 520 18272933816799546414", "7226269 152 15719395036341770803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51794, 10, -2 }, { 1524, 10, -2 }, { 233, 10, -2 }, { 205, 10, -2 }, { 964, 10, -2 }, { 1, 10, -2 }, { -54, 10, -2 }, { -334, 10, -2 }, { -46, 10, -2 }, { -14, 10, -2 }, { 2, 10, -2 }, { -108, 10, -2 }, { 144, 10, -2 }, { 363, 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 { 1068945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 49, 47, 83, 32, 93, 55, 50, 20, 13, 29, 102, 73, 86, 88, 99, 53, 26, 92, 94, 100, 66, 22, 72, 64, 82, 11, 63, 65, 44, 14, 67, 75, 69, 40, 95, 37, 23, 54, 74, 45, 91, 59, 70, 87, 84, 57, 30, 103, 98, 43, 12, 42, 36, 34, 41, 85, 33, 27, 51, 76, 35, 80, 28, 104, 60, 15, 101, 48, 21, 71, 62, 19, 61, 89, 18, 39, 6, 7, 90, 52, 68, 79, 38, 97, 5, 31, 17, 25, 10, 81, 77, 46, 56, 16, 78, 9, 3, 8, 58, 24, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.2", "10 -0.62", "11 -0.64", "12 -0.55", "13 -0.62", "14 -0.62", "15 -0.01", "16 0.11", "17 0.3", "18 -0.15", "2 1.5", "20 -0.15", "21 0.16", "22 0.36", "23 0.72", "24 0.39", "25 0.39", "26 -0.15", "27 0.28", "28 0.28", "3 -0.65", "31 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "4 -0.65", "5 -0.65", "6 -0.65", "7 -0.86", "8 -0.36", "9 -0.36" } }, { 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 { 8, 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 { "11", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "4 12 13 14 23 cation", "6 10 15 17 18 20 21 rings", "6 13 14 23 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }