PC-Compounds ::= { { id { id cid 69933759 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26 }, aid2 { 6, 7, 8, 41, 11, 42, 25, 26, 25, 8, 10, 27, 9, 11, 28, 9, 29, 30, 31, 12, 32, 33, 13, 34, 14, 35, 36, 16, 37, 38, 15, 39, 40, 17, 43, 44, 18, 45, 46, 47, 48, 19, 49, 20, 50, 51, 21, 52, 22, 53, 23, 54, 55, 24, 56, 57, 25, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 11, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 6, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 7, bottom 13, below 34, parity any, type tetrahedral }, planar { left 16, ltop 13, lbottom 45, right 18, rtop 19, rbottom 49, parity same, type planar }, planar { left 20, ltop 19, lbottom 52, right 21, rtop 22, rbottom 53, 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, 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 }, conformers { { x { { 4764, 10, -4 }, { 18842, 10, -4 }, { -28526, 10, -4 }, { -16221, 10, -4 }, { 5643, 10, -4 }, { 14052, 10, -4 }, { -5091, 10, -4 }, { 11764, 10, -4 }, { -3104, 10, -4 }, { 2812, 10, -3 }, { -18957, 10, -4 }, { 29322, 10, -4 }, { -20563, 10, -4 }, { 43593, 10, -4 }, { 4469, 10, -3 }, { -34425, 10, -4 }, { 58786, 10, -4 }, { -38105, 10, -4 }, { -29604, 10, -4 }, { -22157, 10, -4 }, { -10257, 10, -4 }, { -2932, 10, -4 }, { -653, 10, -3 }, { 235, 10, -4 }, { -2763, 10, -4 }, { -20577, 10, -4 }, { 11155, 10, -4 }, { -2932, 10, -4 }, { 14813, 10, -4 }, { -8565, 10, -4 }, { -6396, 10, -4 }, { 35253, 10, -4 }, { 30845, 10, -4 }, { -20902, 10, -4 }, { 26368, 10, -4 }, { 22463, 10, -4 }, { -18886, 10, -4 }, { -13059, 10, -4 }, { 50491, 10, -4 }, { 46635, 10, -4 }, { 16476, 10, -4 }, { -2867, 10, -3 }, { 41892, 10, -4 }, { 37691, 10, -4 }, { -41803, 10, -4 }, { 61751, 10, -4 }, { 66012, 10, -4 }, { 59347, 10, -4 }, { -48399, 10, -4 }, { -36385, 10, -4 }, { -23077, 10, -4 }, { -26915, 10, -4 }, { -5729, 10, -4 }, { 7812, 10, -4 }, { -4203, 10, -4 }, { -3867, 10, -4 }, { -17411, 10, -4 }, { 11106, 10, -4 }, { -2804, 10, -4 }, { -16238, 10, -4 }, { -17854, 10, -4 }, { -31465, 10, -4 } }, y { { 16786, 10, -4 }, { 41557, 10, -4 }, { 31755, 10, -4 }, { -21664, 10, -4 }, { -14446, 10, -4 }, { 17755, 10, -4 }, { 27169, 10, -4 }, { 31425, 10, -4 }, { 3323, 10, -3 }, { 1518, 10, -3 }, { 21399, 10, -4 }, { 1386, 10, -4 }, { 15995, 10, -4 }, { -1309, 10, -4 }, { -14959, 10, -4 }, { 10648, 10, -4 }, { -17536, 10, -4 }, { -1983, 10, -4 }, { -13029, 10, -4 }, { -2131, 10, -3 }, { -27034, 10, -4 }, { -2584, 10, -3 }, { -36933, 10, -4 }, { -35714, 10, -4 }, { -22638, 10, -4 }, { -9891, 10, -4 }, { 9954, 10, -4 }, { 34805, 10, -4 }, { 31745, 10, -4 }, { 27497, 10, -4 }, { 43657, 10, -4 }, { 1606, 10, -3 }, { 22671, 10, -4 }, { 13364, 10, -4 }, { -6347, 10, -4 }, { 633, 10, -4 }, { 24035, 10, -4 }, { 8294, 10, -4 }, { -863, 10, -4 }, { 6535, 10, -4 }, { 5009, 10, -3 }, { 33762, 10, -4 }, { -22864, 10, -4 }, { -15509, 10, -4 }, { 17512, 10, -4 }, { -9983, 10, -4 }, { -1736, 10, -3 }, { -27354, 10, -4 }, { -4719, 10, -4 }, { -19735, 10, -4 }, { -8751, 10, -4 }, { -23118, 10, -4 }, { -33156, 10, -4 }, { -26472, 10, -4 }, { -15939, 10, -4 }, { -46663, 10, -4 }, { -37093, 10, -4 }, { -36437, 10, -4 }, { -43928, 10, -4 }, { -9541, 10, -4 }, { -957, 10, -4 }, { -103, 10, -2 } }, z { { -3082, 10, -4 }, { 7173, 10, -4 }, { -1645, 10, -4 }, { 26029, 10, -4 }, { 27394, 10, -4 }, { 789, 10, -3 }, { -168, 10, -3 }, { 14216, 10, -4 }, { 12155, 10, -4 }, { 281, 10, -3 }, { -3795, 10, -4 }, { -3689, 10, -4 }, { -18043, 10, -4 }, { -8485, 10, -4 }, { -15276, 10, -4 }, { -20433, 10, -4 }, { -20358, 10, -4 }, { -17746, 10, -4 }, { -12035, 10, -4 }, { -22097, 10, -4 }, { -19727, 10, -4 }, { -668, 10, -3 }, { 3295, 10, -4 }, { 16971, 10, -4 }, { 23943, 10, -4 }, { 32896, 10, -4 }, { 15036, 10, -4 }, { -9266, 10, -4 }, { 24715, 10, -4 }, { 19744, 10, -4 }, { 12543, 10, -4 }, { 11088, 10, -4 }, { -4726, 10, -4 }, { 3411, 10, -4 }, { 351, 10, -3 }, { -12213, 10, -4 }, { -25326, 10, -4 }, { -20158, 10, -4 }, { 3, 10, -3 }, { -15523, 10, -4 }, { 11192, 10, -4 }, { 7864, 10, -4 }, { -8214, 10, -4 }, { -23696, 10, -4 }, { -24504, 10, -4 }, { -27706, 10, -4 }, { -12137, 10, -4 }, { -25163, 10, -4 }, { -20012, 10, -4 }, { -6589, 10, -4 }, { -4397, 10, -4 }, { -31706, 10, -4 }, { -27478, 10, -4 }, { -8867, 10, -4 }, { -2215, 10, -4 }, { -1029, 10, -4 }, { 4726, 10, -4 }, { 15744, 10, -4 }, { 23552, 10, -4 }, { 42933, 10, -4 }, { 27189, 10, -4 }, { 33779, 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 "042B1ABF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 338969, 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 { 50748, 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 { "107951 10 17825685360558019453", "12293681 25 18338802342132101824", "12788726 201 18341332181117855782", "14251740 79 18338240354151238870", "14251757 17 18130493206649781214", "19930381 70 17405970229706416583", "20465049 17 18338504288476127247", "35225 105 17024296634176735411", "4409770 3 18189639205936952658", "474144 1 17756692049454984782", "57307002 85 17683234038971516352", "57527306 92 15021657755804243862", "58250162 1 17910922821757645471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 703, 10, -2 }, { 575, 10, -2 }, { 316, 10, -2 }, { 1003, 10, -2 }, { 163, 10, -2 }, { 207, 10, -2 }, { -176, 10, -2 }, { -684, 10, -2 }, { -54, 10, -2 }, { 187, 10, -2 }, { -167, 10, -2 }, { -255, 10, -2 }, { 183, 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 { 982061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 114, 8, 113, 123, 111, 112, 29, 48, 5, 59, 35, 103, 115, 74, 126, 10, 26, 72, 117, 110, 42, 120, 95, 108, 65, 102, 38, 78, 107, 73, 124, 1, 122, 51, 89, 53, 45, 18, 129, 93, 88, 21, 91, 62, 83, 92, 70, 84, 127, 118, 119, 36, 15, 11, 25, 50, 39, 86, 67, 27, 7, 12, 81, 116, 82, 60, 52, 43, 58, 28, 47, 30, 56, 63, 64, 94, 71, 100, 34, 96, 54, 40, 33, 104, 16, 109, 22, 128, 61, 9, 75, 46, 87, 49, 97, 31, 68, 37, 55, 44, 98, 125, 90, 121, 4, 6, 17, 85, 66, 79, 101, 13, 3, 99, 32, 24, 20, 106, 57, 77, 19, 41, 80, 105, 69, 23, 14, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "11 0.28", "13 0.14", "16 -0.29", "18 -0.29", "19 0.28", "2 -0.68", "20 -0.29", "21 -0.29", "22 0.14", "24 0.06", "25 0.66", "26 0.28", "3 -0.68", "4 -0.43", "41 0.4", "42 0.4", "45 0.15", "49 0.15", "5 -0.57", "52 0.15", "53 0.15", "6 0.28", "7 0.28", "8 0.28" } }, { 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 { 15, 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 { "10", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "4 10 12 14 15 hydrophobe", "4 21 22 23 24 hydrophobe", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }