PC-Compounds ::= { { id { id cid 59938165 }, 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 }, element { 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, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 2, 7, 15, 5, 6, 4, 5, 9, 7, 10, 19, 8, 11, 20, 14, 17, 12, 21, 13, 22, 16, 23, 13, 24, 25, 18, 26, 17, 29, 18, 27, 30, 28, 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 }, order { single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 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, 60 }, conformers { { x { { 27, 10, -4 }, { 474, 10, -3 }, { -18707, 10, -4 }, { -22943, 10, -4 }, { -4974, 10, -4 }, { 1901, 10, -3 }, { -1331, 10, -3 }, { 27695, 10, -4 }, { -28293, 10, -4 }, { -3669, 10, -3 }, { 25105, 10, -4 }, { -41921, 10, -4 }, { -4612, 10, -3 }, { 41648, 10, -4 }, { 8638, 10, -4 }, { 38987, 10, -4 }, { 22344, 10, -4 }, { 47268, 10, -4 }, { -1747, 10, -4 }, { -17497, 10, -4 }, { -24796, 10, -4 }, { -42385, 10, -4 }, { 18518, 10, -4 }, { -52096, 10, -4 }, { -60776, 10, -4 }, { 50952, 10, -4 }, { 4519, 10, -3 }, { 62135, 10, -4 }, { 5651, 10, -4 }, { 28377, 10, -4 }, { -1838, 10, -4 }, { 6964, 10, -4 }, { -86, 10, -2 }, { -2448, 10, -3 }, { -10313, 10, -4 }, { -20303, 10, -4 }, { -22977, 10, -4 }, { -32787, 10, -4 }, { -17383, 10, -4 }, { -38615, 10, -4 }, { -52897, 10, -4 }, { -42411, 10, -4 }, { 25009, 10, -4 }, { 17622, 10, -4 }, { 10169, 10, -4 }, { -49317, 10, -4 }, { -61776, 10, -4 }, { -53646, 10, -4 }, { -63208, 10, -4 }, { -67014, 10, -4 }, { -64296, 10, -4 }, { 47442, 10, -4 }, { 60955, 10, -4 }, { 51922, 10, -4 }, { 48461, 10, -4 }, { 53762, 10, -4 }, { 38641, 10, -4 }, { 66058, 10, -4 }, { 65498, 10, -4 }, { 67037, 10, -4 } }, y { { -15257, 10, -4 }, { -2257, 10, -4 }, { 5538, 10, -4 }, { -7783, 10, -4 }, { 8156, 10, -4 }, { -78, 10, -4 }, { -17836, 10, -4 }, { -11206, 10, -4 }, { 15828, 10, -4 }, { -1069, 10, -3 }, { 12718, 10, -4 }, { 12851, 10, -4 }, { -413, 10, -4 }, { -9475, 10, -4 }, { -25698, 10, -4 }, { 14361, 10, -4 }, { -24003, 10, -4 }, { 3247, 10, -4 }, { 21088, 10, -4 }, { -32302, 10, -4 }, { 30409, 10, -4 }, { -24578, 10, -4 }, { 25366, 10, -4 }, { 23839, 10, -4 }, { -3511, 10, -4 }, { -21264, 10, -4 }, { 28014, 10, -4 }, { 4937, 10, -4 }, { -35993, 10, -4 }, { -33018, 10, -4 }, { 30656, 10, -4 }, { 19994, 10, -4 }, { 21826, 10, -4 }, { -34513, 10, -4 }, { -39754, 10, -4 }, { -35549, 10, -4 }, { 34016, 10, -4 }, { 36912, 10, -4 }, { 33142, 10, -4 }, { -30797, 10, -4 }, { -24969, 10, -4 }, { -29112, 10, -4 }, { 29987, 10, -4 }, { 33306, 10, -4 }, { 23622, 10, -4 }, { 32031, 10, -4 }, { 20979, 10, -4 }, { 27676, 10, -4 }, { -11802, 10, -4 }, { 4405, 10, -4 }, { -5705, 10, -4 }, { -29066, 10, -4 }, { -1907, 10, -3 }, { -25441, 10, -4 }, { 31021, 10, -4 }, { 28331, 10, -4 }, { 3577, 10, -3 }, { 3748, 10, -4 }, { 14596, 10, -4 }, { -2212, 10, -4 } }, z { { 6, 10, -4 }, { 118, 10, -4 }, { 279, 10, -4 }, { 157, 10, -4 }, { 256, 10, -4 }, { 89, 10, -4 }, { 23, 10, -4 }, { -46, 10, -4 }, { 421, 10, -4 }, { 174, 10, -4 }, { 189, 10, -4 }, { 44, 10, -3 }, { 316, 10, -4 }, { -75, 10, -4 }, { -117, 10, -4 }, { 158, 10, -4 }, { -146, 10, -4 }, { 26, 10, -4 }, { -7, 10, -1 }, { -114, 10, -4 }, { -585, 10, -4 }, { 46, 10, -4 }, { 5083, 10, -4 }, { 441, 10, -4 }, { 314, 10, -4 }, { -227, 10, -4 }, { -157, 10, -4 }, { -69, 10, -4 }, { -1238, 10, -4 }, { -262, 10, -4 }, { -1907, 10, -4 }, { -13591, 10, -4 }, { -15601, 10, -4 }, { 7906, 10, -4 }, { 322, 10, -3 }, { -10163, 10, -4 }, { -1073, 10, -3 }, { 3135, 10, -4 }, { 6971, 10, -4 }, { -8046, 10, -4 }, { -2957, 10, -4 }, { 1, 10, 0 }, { 12724, 10, -4 }, { -2399, 10, -4 }, { 11942, 10, -4 }, { -628, 10, -3 }, { -3738, 10, -4 }, { 10572, 10, -4 }, { 7056, 10, -4 }, { 453, 10, -3 }, { -9814, 10, -4 }, { -7063, 10, -4 }, { -4044, 10, -4 }, { 9846, 10, -4 }, { 985, 10, -3 }, { -6981, 10, -4 }, { -4228, 10, -4 }, { -10219, 10, -4 }, { 38, 10, -2 }, { 6633, 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 "0392957500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2474414, 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 { 20377, 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 17474107601283286614", "10616163 171 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10, -2 }, { 1247, 10, -2 }, { 368, 10, -2 }, { 64, 10, -2 }, { 13, 10, -1 }, { 11, 10, -2 }, { 1, 10, -2 }, { -198, 10, -2 }, { -18, 10, -2 }, { -44, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { -7, 10, -2 }, { 9, 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 { 1288755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 -0.14", "11 -0.14", "12 -0.14", "13 -0.14", "14 -0.14", "15 0.21", "16 -0.14", "17 -0.15", "18 -0.14", "19 0.14", "2 0.36", "20 0.14", "21 0.14", "22 0.14", "23 0.14", "24 0.14", "25 0.14", "26 0.14", "27 0.14", "28 0.14", "29 0.15", "30 0.15", "5 -0.14", "7 0.22", "9 -0.14" } }, { 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 { 0, 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 { "4", "6 1 2 3 4 5 7 rings", "6 1 2 6 8 15 17 rings", "6 3 4 9 10 12 13 rings", "6 6 8 11 14 16 18 rings" } } }, count { heavy-atom 28, 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 1 } } }