PC-Compounds ::= { { id { id cid 49786875 }, 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 }, element { f, o, n, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 32, 29, 8, 9, 12, 10, 11, 13, 20, 21, 24, 21, 25, 23, 29, 52, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 15, 42, 43, 44, 18, 45, 19, 46, 17, 18, 19, 20, 22, 47, 48, 49, 23, 23, 50, 25, 26, 51, 27, 28, 30, 53, 31, 54, 33, 32, 55, 32, 56, 57, 58, 59 }, order { 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, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 36495, 10, -4 }, { 7896, 10, -4 }, { -4933, 10, -3 }, { -77054, 10, -4 }, { 28513, 10, -4 }, { 46692, 10, -4 }, { 28495, 10, -4 }, { -53425, 10, -4 }, { -59333, 10, -4 }, { -67111, 10, -4 }, { -72835, 10, -4 }, { -35711, 10, -4 }, { -90205, 10, -4 }, { -31296, 10, -4 }, { -26551, 10, -4 }, { -8561, 10, -4 }, { 5802, 10, -4 }, { -1772, 10, -3 }, { -12976, 10, -4 }, { 14938, 10, -4 }, { 33506, 10, -4 }, { 10769, 10, -4 }, { 23936, 10, -4 }, { 3933, 10, -3 }, { 50345, 10, -4 }, { 38597, 10, -4 }, { 44255, 10, -4 }, { 32229, 10, -4 }, { 20181, 10, -4 }, { 43543, 10, -4 }, { 31519, 10, -4 }, { 37176, 10, -4 }, { 27892, 10, -4 }, { -53809, 10, -4 }, { -46262, 10, -4 }, { -60461, 10, -4 }, { -56251, 10, -4 }, { -6623, 10, -3 }, { -70229, 10, -4 }, { -80232, 10, -4 }, { -72141, 10, -4 }, { -97696, 10, -4 }, { -90221, 10, -4 }, { -93511, 10, -4 }, { -38122, 10, -4 }, { -29823, 10, -4 }, { -14638, 10, -4 }, { -6246, 10, -4 }, { 12356, 10, -4 }, { 2755, 10, -4 }, { 60764, 10, -4 }, { 3857, 10, -3 }, { 49235, 10, -4 }, { 27843, 10, -4 }, { 47939, 10, -4 }, { 26581, 10, -4 }, { 21226, 10, -4 }, { 36027, 10, -4 }, { 32026, 10, -4 } }, y { { 6106, 10, -3 }, { -50385, 10, -4 }, { 3139, 10, -4 }, { 9457, 10, -4 }, { -3032, 10, -4 }, { -16033, 10, -4 }, { -39448, 10, -4 }, { 15685, 10, -4 }, { -758, 10, -3 }, { 2016, 10, -3 }, { -2353, 10, -4 }, { -77, 10, -4 }, { 14028, 10, -4 }, { -11857, 10, -4 }, { 8498, 10, -4 }, { -6487, 10, -4 }, { -987, 10, -3 }, { -1506, 10, -3 }, { 5294, 10, -4 }, { 67, 10, -4 }, { -16015, 10, -4 }, { -23687, 10, -4 }, { -26591, 10, -4 }, { 5401, 10, -4 }, { -2819, 10, -4 }, { 19823, 10, -4 }, { 27064, 10, -4 }, { 26512, 10, -4 }, { -50539, 10, -4 }, { 40995, 10, -4 }, { 40443, 10, -4 }, { 47684, 10, -4 }, { -63479, 10, -4 }, { 14195, 10, -4 }, { 23761, 10, -4 }, { -11585, 10, -4 }, { -15804, 10, -4 }, { 23232, 10, -4 }, { 28978, 10, -4 }, { -10377, 10, -4 }, { -5, 10, -4 }, { 6161, 10, -4 }, { 16929, 10, -4 }, { 22621, 10, -4 }, { -18664, 10, -4 }, { 17619, 10, -4 }, { -24175, 10, -4 }, { 12099, 10, -4 }, { 10571, 10, -4 }, { -3083, 10, -3 }, { 61, 10, -4 }, { -40846, 10, -4 }, { 22023, 10, -4 }, { 2107, 10, -3 }, { 46637, 10, -4 }, { 45657, 10, -4 }, { -71733, 10, -4 }, { -6309, 10, -3 }, { -6523, 10, -3 } }, z { { -52, 10, -4 }, { 571, 10, -4 }, { -2, 10, -3 }, { -2735, 10, -4 }, { 171, 10, -4 }, { 161, 10, -4 }, { 255, 10, -4 }, { -6459, 10, -4 }, { -77, 10, -4 }, { -1273, 10, -4 }, { 4892, 10, -4 }, { 45, 10, -4 }, { 1743, 10, -4 }, { -5981, 10, -4 }, { 6139, 10, -4 }, { 182, 10, -4 }, { 251, 10, -4 }, { -5914, 10, -4 }, { 6209, 10, -4 }, { 19, 10, -3 }, { 191, 10, -4 }, { 26, 10, -3 }, { 235, 10, -4 }, { 111, 10, -4 }, { 113, 10, -4 }, { 72, 10, -4 }, { -10422, 10, -4 }, { 10526, 10, -4 }, { 297, 10, -4 }, { -10464, 10, -4 }, { 10484, 10, -4 }, { -1, 10, -3 }, { 31, 10, -3 }, { -17328, 10, -4 }, { -4564, 10, -4 }, { -10234, 10, -4 }, { 6499, 10, -4 }, { 9236, 10, -4 }, { -7003, 10, -4 }, { 3788, 10, -4 }, { 156, 10, -2 }, { 314, 10, -4 }, { 12312, 10, -4 }, { -4196, 10, -4 }, { -10988, 10, -4 }, { 11066, 10, -4 }, { -10962, 10, -4 }, { 11353, 10, -4 }, { -212, 10, -4 }, { 658, 10, -4 }, { 88, 10, -4 }, { 217, 10, -4 }, { -1867, 10, -3 }, { 18857, 10, -4 }, { -18636, 10, -4 }, { 18631, 10, -4 }, { -2342, 10, -4 }, { -6991, 10, -4 }, { 1028, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AFFB00000001" }, { 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 { 1113661, 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 { 50865, 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 17834395618860088790", "10673678 19 18338804527843440617", "10675989 125 18341611563913159160", "10816530 23 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Scientific Software", release "2019.06.18" }, value fvec { { 64108, 10, -2 }, { 1795, 10, -2 }, { 791, 10, -2 }, { 81, 10, -2 }, { 4859, 10, -2 }, { 399, 10, -2 }, { 0, 10, 0 }, { -1381, 10, -2 }, { -6, 10, -1 }, { -1766, 10, -2 }, { 0, 10, 0 }, { -27, 10, -2 }, { -49, 10, -2 }, { -28, 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 { 1412295, 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 { 3485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 9, 11, 16, 4, 10, 19, 12, 8, 5, 14, 15, 6, 2, 18, 3, 13, 7 } } } } }, 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 { "45", "1 -0.19", "10 0.27", "11 0.27", "12 0.1", "13 0.27", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.18", "21 0.14", "22 -0.15", "23 0.15", "24 -0.2", "25 0.08", "26 0.05", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.84", "30 -0.15", "31 -0.15", "32 0.19", "33 0.06", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 62, 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 { "10", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 7 donor", "3 5 6 21 cation", "5 5 6 21 24 25 rings", "6 12 14 15 16 18 19 rings", "6 26 27 28 30 31 32 rings", "6 3 4 8 9 10 11 rings", "6 5 17 20 21 22 23 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }