PC-Compounds ::= { { id { id cid 60193821 }, 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, 65, 66, 67, 68, 69 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39 }, aid2 { 35, 20, 57, 21, 23, 27, 38, 10, 15, 21, 16, 17, 23, 14, 19, 51, 10, 11, 12, 13, 40, 41, 14, 18, 16, 42, 43, 17, 44, 45, 15, 20, 46, 47, 48, 49, 50, 19, 22, 24, 52, 53, 26, 25, 54, 28, 27, 55, 27, 56, 29, 30, 31, 32, 33, 58, 34, 59, 35, 60, 36, 61, 37, 62, 37, 63, 39, 39, 64, 65, 66, 67, 68, 69 }, order { single, single, single, double, double, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 20, below 46, parity clockwise, 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, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -71023, 10, -4 }, { 43771, 10, -4 }, { 23207, 10, -4 }, { -38739, 10, -4 }, { -822, 10, -4 }, { 22394, 10, -4 }, { -24867, 10, -4 }, { 236, 10, -2 }, { -862, 10, -4 }, { 8184, 10, -4 }, { 6401, 10, -4 }, { -3354, 10, -4 }, { -14415, 10, -4 }, { 19844, 10, -4 }, { 29238, 10, -4 }, { -12497, 10, -4 }, { -22973, 10, -4 }, { 2028, 10, -4 }, { 12962, 10, -4 }, { 33503, 10, -4 }, { 28564, 10, -4 }, { -10055, 10, -4 }, { -37153, 10, -4 }, { 12319, 10, -4 }, { -10844, 10, -4 }, { 42651, 10, -4 }, { 183, 10, -4 }, { -49352, 10, -4 }, { 52711, 10, -4 }, { 45985, 10, -4 }, { -54494, 10, -4 }, { -55809, 10, -4 }, { 66108, 10, -4 }, { 5938, 10, -3 }, { -66092, 10, -4 }, { -67408, 10, -4 }, { 69442, 10, -4 }, { 10832, 10, -4 }, { -72549, 10, -4 }, { 7867, 10, -4 }, { 458, 10, -3 }, { 6142, 10, -4 }, { -8055, 10, -4 }, { -20307, 10, -4 }, { -12732, 10, -4 }, { 38086, 10, -4 }, { -7701, 10, -4 }, { -14644, 10, -4 }, { -32498, 10, -4 }, { -18206, 10, -4 }, { 329, 10, -2 }, { 25211, 10, -4 }, { 37557, 10, -4 }, { -1879, 10, -3 }, { 21287, 10, -4 }, { -20208, 10, -4 }, { 46382, 10, -4 }, { 50227, 10, -4 }, { 38221, 10, -4 }, { -49534, 10, -4 }, { -51886, 10, -4 }, { 73941, 10, -4 }, { 61977, 10, -4 }, { -72435, 10, -4 }, { 79872, 10, -4 }, { 8226, 10, -4 }, { 1901, 10, -3 }, { 13829, 10, -4 }, { -81577, 10, -4 } }, y { { 10771, 10, -4 }, { 9634, 10, -4 }, { -35356, 10, -4 }, { -21435, 10, -4 }, { 63675, 10, -4 }, { -13392, 10, -4 }, { -18402, 10, -4 }, { 2362, 10, -3 }, { -3867, 10, -4 }, { -14358, 10, -4 }, { 9531, 10, -4 }, { -8303, 10, -4 }, { -3054, 10, -4 }, { 1052, 10, -3 }, { -564, 10, -4 }, { -20501, 10, -4 }, { -15595, 10, -4 }, { 22727, 10, -4 }, { 31292, 10, -4 }, { -15, 10, -4 }, { -24528, 10, -4 }, { 2833, 10, -3 }, { -1912, 10, -3 }, { 45063, 10, -4 }, { 42081, 10, -4 }, { -23346, 10, -4 }, { 50318, 10, -4 }, { -16771, 10, -4 }, { -26652, 10, -4 }, { -18931, 10, -4 }, { -3859, 10, -4 }, { -27452, 10, -4 }, { -25542, 10, -4 }, { -1782, 10, -3 }, { -1628, 10, -4 }, { -2522, 10, -3 }, { -21126, 10, -4 }, { 71581, 10, -4 }, { -12308, 10, -4 }, { -12657, 10, -4 }, { -24561, 10, -4 }, { -10326, 10, -4 }, { -47, 10, -4 }, { 5437, 10, -4 }, { -1232, 10, -4 }, { 483, 10, -4 }, { -29532, 10, -4 }, { -22367, 10, -4 }, { -14197, 10, -4 }, { -24365, 10, -4 }, { 27142, 10, -4 }, { 2649, 10, -4 }, { -9648, 10, -4 }, { 22146, 10, -4 }, { 50912, 10, -4 }, { 46282, 10, -4 }, { 978, 10, -3 }, { -30119, 10, -4 }, { -16322, 10, -4 }, { 4536, 10, -4 }, { -37552, 10, -4 }, { -28117, 10, -4 }, { -14378, 10, -4 }, { -33535, 10, -4 }, { -2026, 10, -3 }, { 81934, 10, -4 }, { 687, 10, -2 }, { 71448, 10, -4 }, { -10567, 10, -4 } }, z { { 5605, 10, -4 }, { 25768, 10, -4 }, { -1485, 10, -4 }, { -23949, 10, -4 }, { -8145, 10, -4 }, { 6652, 10, -4 }, { -5369, 10, -4 }, { 5425, 10, -4 }, { 3105, 10, -4 }, { 10518, 10, -4 }, { 3161, 10, -4 }, { -11602, 10, -4 }, { 10694, 10, -4 }, { 63, 10, -2 }, { 9771, 10, -4 }, { -12847, 10, -4 }, { 8903, 10, -4 }, { -41, 10, -3 }, { 1302, 10, -4 }, { 24438, 10, -4 }, { 82, 10, -3 }, { -5116, 10, -4 }, { -11972, 10, -4 }, { -1154, 10, -4 }, { -7627, 10, -4 }, { -3087, 10, -4 }, { -5624, 10, -4 }, { -4152, 10, -4 }, { 5991, 10, -4 }, { -1589, 10, -3 }, { -296, 10, -3 }, { 2077, 10, -4 }, { 2266, 10, -4 }, { -19617, 10, -4 }, { 4459, 10, -4 }, { 9497, 10, -4 }, { -10539, 10, -4 }, { -5896, 10, -4 }, { 10688, 10, -4 }, { 21362, 10, -4 }, { 8963, 10, -4 }, { -16712, 10, -4 }, { -17118, 10, -4 }, { 71, 10, -2 }, { 21383, 10, -4 }, { 3411, 10, -4 }, { -8933, 10, -4 }, { -23421, 10, -4 }, { 14057, 10, -4 }, { 13414, 10, -4 }, { 724, 10, -3 }, { 31087, 10, -4 }, { 277, 10, -2 }, { -6941, 10, -4 }, { 47, 10, -3 }, { -11217, 10, -4 }, { 35133, 10, -4 }, { 15988, 10, -4 }, { -23037, 10, -4 }, { -7762, 10, -4 }, { 1214, 10, -4 }, { 9334, 10, -4 }, { -29585, 10, -4 }, { 14349, 10, -4 }, { -1344, 10, -3 }, { -8332, 10, -4 }, { -12588, 10, -4 }, { 4639, 10, -4 }, { 16466, 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 "03967C1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1186533, 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 { 66151, 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 { "10411042 1 18409167697037334554", "10483366 6 18192727846037719884", "10815517 723 18200318693636926529", "11297750 10 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1673542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4072, 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, 17, 51, 58, 77, 78, 49, 75, 64, 26, 44, 68, 93, 83, 97, 56, 43, 27, 82, 41, 99, 42, 11, 87, 66, 12, 32, 65, 80, 31, 16, 88, 70, 23, 25, 84, 21, 54, 29, 98, 92, 63, 28, 85, 8, 81, 6, 46, 33, 40, 106, 67, 34, 3, 52, 22, 53, 50, 79, 36, 105, 94, 86, 62, 35, 103, 30, 18, 76, 74, 48, 24, 55, 72, 96, 73, 71, 101, 59, 91, 57, 19, 89, 102, 10, 20, 100, 69, 13, 61, 38, 39, 60, 47, 95, 4, 104, 90, 2, 37, 7, 45, 15, 9, 5, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.19", "10 0.3", "11 -0.18", "14 -0.33", "15 0.48", "16 0.3", "17 0.3", "19 -0.15", "2 -0.68", "20 0.28", "21 0.54", "22 -0.15", "23 0.54", "24 -0.15", "25 -0.15", "26 0.09", "27 0.08", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 0.28", "39 -0.15", "4 -0.57", "5 -0.36", "51 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.66", "8 0.03", "9 0.18" } }, { 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 { 76, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 8 donor", "5 8 11 14 18 19 rings", "6 18 19 22 24 25 27 rings", "6 26 29 30 33 34 37 rings", "6 28 31 32 35 36 39 rings", "6 6 9 10 11 14 15 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }