PC-Compounds ::= { { id { id cid 51750918 }, 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, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 11, 15, 19, 30, 16, 10, 11, 14, 8, 15, 38, 16, 20, 42, 9, 11, 32, 12, 33, 34, 13, 16, 35, 15, 36, 37, 17, 18, 19, 39, 40, 21, 24, 23, 41, 26, 25, 43, 44, 22, 45, 23, 28, 46, 47, 48, 49, 27, 50, 51, 29, 52, 31, 53, 54, 55, 56, 57, 30, 58, 59, 60, 61, 62 }, order { double, double, single, single, double, 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, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 16, bottom 13, below 35, parity counterclockwise, type tetrahedral } }, 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 { { 4114, 10, -4 }, { 26851, 10, -4 }, { 20232, 10, -4 }, { 475, 10, -4 }, { 10455, 10, -4 }, { 27526, 10, -4 }, { -18358, 10, -4 }, { 26695, 10, -4 }, { 29819, 10, -4 }, { -2534, 10, -4 }, { 12722, 10, -4 }, { 25475, 10, -4 }, { -12944, 10, -4 }, { 21144, 10, -4 }, { 2681, 10, -3 }, { -6307, 10, -4 }, { -14952, 10, -4 }, { -20607, 10, -4 }, { 28043, 10, -4 }, { -24376, 10, -4 }, { -24625, 10, -4 }, { -32287, 10, -4 }, { -30279, 10, -4 }, { -6867, 10, -4 }, { -33802, 10, -4 }, { 41081, 10, -4 }, { -45499, 10, -4 }, { -42624, 10, -4 }, { 41294, 10, -4 }, { 28371, 10, -4 }, { -55043, 10, -4 }, { 34341, 10, -4 }, { 40657, 10, -4 }, { 2503, 10, -3 }, { -1974, 10, -4 }, { 31922, 10, -4 }, { 15042, 10, -4 }, { 28173, 10, -4 }, { 28427, 10, -4 }, { 16915, 10, -4 }, { -19488, 10, -4 }, { -23225, 10, -4 }, { -29784, 10, -4 }, { -16465, 10, -4 }, { -26207, 10, -4 }, { -36188, 10, -4 }, { 3407, 10, -4 }, { -7045, 10, -4 }, { -10886, 10, -4 }, { -37672, 10, -4 }, { -28224, 10, -4 }, { 49408, 10, -4 }, { -41921, 10, -4 }, { -5101, 10, -3 }, { -50757, 10, -4 }, { -4713, 10, -3 }, { -38124, 10, -4 }, { 498, 10, -2 }, { 23584, 10, -4 }, { -5919, 10, -3 }, { -63366, 10, -4 }, { -49942, 10, -4 } }, y { { -9413, 10, -4 }, { -46772, 10, -4 }, { 28599, 10, -4 }, { 18194, 10, -4 }, { 1432, 10, -4 }, { -24048, 10, -4 }, { 23176, 10, -4 }, { -1144, 10, -3 }, { -14918, 10, -4 }, { 6911, 10, -4 }, { -6455, 10, -4 }, { -29507, 10, -4 }, { -3901, 10, -4 }, { 4578, 10, -4 }, { -34936, 10, -4 }, { 16674, 10, -4 }, { -10009, 10, -4 }, { -775, 10, -3 }, { 17481, 10, -4 }, { 32558, 10, -4 }, { -19965, 10, -4 }, { -23815, 10, -4 }, { -17707, 10, -4 }, { -6056, 10, -4 }, { 25833, 10, -4 }, { 20668, 10, -4 }, { 18752, 10, -4 }, { -34464, 10, -4 }, { 34641, 10, -4 }, { 38998, 10, -4 }, { 12662, 10, -4 }, { -4603, 10, -4 }, { -14321, 10, -4 }, { -8404, 10, -4 }, { 13156, 10, -4 }, { -34984, 10, -4 }, { -30376, 10, -4 }, { -25039, 10, -4 }, { -3518, 10, -4 }, { 5558, 10, -4 }, { -3275, 10, -4 }, { 21331, 10, -4 }, { 3993, 10, -3 }, { 37826, 10, -4 }, { -24782, 10, -4 }, { -20614, 10, -4 }, { -9642, 10, -4 }, { 4743, 10, -4 }, { -10581, 10, -4 }, { 33446, 10, -4 }, { 18577, 10, -4 }, { 13802, 10, -4 }, { 10874, 10, -4 }, { 25931, 10, -4 }, { -33119, 10, -4 }, { -34231, 10, -4 }, { -44312, 10, -4 }, { 40771, 10, -4 }, { 48662, 10, -4 }, { 20346, 10, -4 }, { 7723, 10, -4 }, { 52, 10, -2 } }, z { { -15085, 10, -4 }, { -741, 10, -3 }, { 10572, 10, -4 }, { -13504, 10, -4 }, { 4663, 10, -4 }, { -1803, 10, -4 }, { -834, 10, -4 }, { -8617, 10, -4 }, { -23047, 10, -4 }, { 7714, 10, -4 }, { -6754, 10, -4 }, { -24442, 10, -4 }, { 9451, 10, -4 }, { 14179, 10, -4 }, { -10425, 10, -4 }, { -3363, 10, -4 }, { 2183, 10, -3 }, { -1549, 10, -4 }, { 10814, 10, -4 }, { -99, 10, -2 }, { 23206, 10, -4 }, { 12206, 10, -4 }, { -173, 10, -4 }, { 33748, 10, -4 }, { -19824, 10, -4 }, { 7799, 10, -4 }, { -1295, 10, -3 }, { 13672, 10, -4 }, { 5562, 10, -4 }, { 7368, 10, -4 }, { -23103, 10, -4 }, { -4978, 10, -4 }, { -24696, 10, -4 }, { -30424, 10, -4 }, { 16702, 10, -4 }, { -31361, 10, -4 }, { -27616, 10, -4 }, { 828, 10, -3 }, { 14956, 10, -4 }, { 24226, 10, -4 }, { -11374, 10, -4 }, { 7891, 10, -4 }, { -3871, 10, -4 }, { -15347, 10, -4 }, { 32827, 10, -4 }, { -8819, 10, -4 }, { 32746, 10, -4 }, { 35449, 10, -4 }, { 42893, 10, -4 }, { -26703, 10, -4 }, { -25872, 10, -4 }, { 7279, 10, -4 }, { -6269, 10, -4 }, { -6761, 10, -4 }, { 6459, 10, -4 }, { 23653, 10, -4 }, { 12072, 10, -4 }, { 2957, 10, -4 }, { 6766, 10, -4 }, { -29704, 10, -4 }, { -17991, 10, -4 }, { -29279, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315A80600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727615, 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 { 50751, 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 { "108634 29 18188478164665313773", "10906281 52 17753625825390078801", "11285246 1 17625259711046948743", "11578080 2 18198368254092480321", "12160290 23 17603879883834305569", "12293681 25 18339922623757666155", "12597179 24 18337376219204936101", "12788726 201 17241341316421472483", "13149001 5 18193563263629848540", "133893 2 17775011141845505440", "14840074 17 17689443001896318584", "14863182 85 17837236009196181090", "15420108 30 16897097625957658513", "15775530 1 18409459063265751088", "18915476 22 18273496796875286549", "20600515 1 16880472868131676723", "20642791 13 17969773280303198833", "20775438 99 18265592378314423103", "21033648 29 17912065455053162208", "22182313 1 18337115648118514925", "22907989 373 17331442712114713278", "229495 10 18060137673817659159", "23419403 2 18269012941165193845", "23557571 272 18113901623457596549", "23559900 14 18410852127629159496", "394222 165 12961714393403421731", "4015057 19 18197497329292668612", "44802255 64 17979075209141804068", "469060 322 17766542926389148247", "57527452 28 17340144633552346955", "6669772 16 18263063453982921265", "7399639 24 18267026252618671171", "81228 2 17968672587322176345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 83, 10, -1 }, { 557, 10, -2 }, { 269, 10, -2 }, { 41, 10, -1 }, { 108, 10, -2 }, { 38, 10, -2 }, { -248, 10, -2 }, { -2, 10, 0 }, { -24, 10, -1 }, { -161, 10, -2 }, { 114, 10, -2 }, { 107, 10, -2 }, { 637, 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 { 1267354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3373, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 149, 22, 124, 41, 96, 192, 52, 113, 69, 194, 229, 214, 208, 93, 101, 70, 221, 53, 216, 123, 25, 168, 57, 64, 217, 105, 140, 195, 137, 18, 144, 46, 209, 74, 200, 71, 165, 10, 187, 37, 13, 174, 67, 103, 51, 146, 112, 89, 158, 180, 201, 227, 94, 150, 196, 36, 127, 203, 153, 109, 225, 228, 48, 50, 78, 92, 32, 207, 99, 117, 147, 181, 42, 220, 102, 171, 176, 173, 202, 160, 79, 88, 133, 132, 141, 90, 65, 11, 152, 9, 82, 163, 170, 211, 86, 26, 23, 212, 189, 154, 77, 3, 156, 28, 166, 218, 219, 179, 162, 185, 130, 5, 104, 6, 75, 151, 55, 210, 188, 87, 183, 161, 119, 62, 106, 182, 63, 38, 172, 8, 136, 167, 148, 175, 35, 100, 122, 164, 16, 33, 139, 21, 138, 143, 120, 121, 95, 60, 204, 68, 177, 226, 15, 81, 118, 178, 135, 34, 47, 199, 193, 159, 191, 206, 129, 19, 61, 43, 169, 145, 44, 116, 83, 91, 72, 97, 20, 125, 27, 215, 223, 4, 197, 59, 224, 198, 2, 134, 54, 58, 205, 7, 66, 17, 131, 128, 40, 222, 157, 115, 155, 186, 84, 213, 184, 98, 85, 73, 30, 111, 39, 49, 110, 12, 126, 190, 76, 56, 108, 29, 31, 114, 107, 80, 142, 14, 45, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.5", "11 0.57", "12 0.06", "13 -0.14", "14 0.48", "15 0.57", "16 0.57", "17 -0.14", "18 -0.15", "19 -0.04", "2 -0.57", "20 0.3", "21 -0.15", "22 -0.14", "23 -0.15", "24 0.14", "26 -0.15", "28 0.14", "29 -0.15", "3 -0.28", "30 -0.01", "38 0.37", "4 -0.57", "41 0.15", "42 0.37", "45 0.15", "46 0.15", "5 -0.66", "52 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 -0.73", "8 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 { 118, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 3 19 26 29 30 rings", "5 6 8 9 12 15 rings", "6 13 17 18 21 22 23 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }