PC-Compound ::= { id { id cid 60188978 }, 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 }, element { o, o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 12, 16, 48, 6, 9, 12, 7, 15, 18, 6, 7, 8, 28, 11, 29, 16, 30, 9, 31, 32, 33, 34, 12, 13, 14, 35, 15, 17, 14, 37, 38, 36, 39, 19, 40, 41, 20, 42, 43, 44, 45, 21, 46, 21, 22, 47, 23, 24, 25, 49, 50, 26, 51, 27, 52, 53, 27, 54, 55, 56, 57 }, order { 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 11, bottom 5, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 16, bottom 5, below 30, 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 }, conformers { { x { { -5288, 10, -4 }, { 53992, 10, -4 }, { 11665, 10, -4 }, { 2572, 10, -3 }, { 29491, 10, -4 }, { 14738, 10, -4 }, { 34032, 10, -4 }, { 30496, 10, -4 }, { 21067, 10, -4 }, { 3079, 10, -4 }, { 6041, 10, -4 }, { 2655, 10, -4 }, { -9109, 10, -4 }, { -4963, 10, -4 }, { 11754, 10, -4 }, { 49026, 10, -4 }, { -7985, 10, -4 }, { 30992, 10, -4 }, { 279, 10, -3 }, { -16471, 10, -4 }, { -11076, 10, -4 }, { -31184, 10, -4 }, { -37371, 10, -4 }, { -38729, 10, -4 }, { -52494, 10, -4 }, { -53631, 10, -4 }, { -59239, 10, -4 }, { 35469, 10, -4 }, { 1344, 10, -3 }, { 32494, 10, -4 }, { 27057, 10, -4 }, { 40695, 10, -4 }, { 26541, 10, -4 }, { 15637, 10, -4 }, { 12556, 10, -4 }, { -668, 10, -4 }, { -18155, 10, -4 }, { -7617, 10, -4 }, { -1109, 10, -3 }, { 51157, 10, -4 }, { 5444, 10, -3 }, { -12413, 10, -4 }, { 41584, 10, -4 }, { 26188, 10, -4 }, { 29633, 10, -4 }, { 6337, 10, -4 }, { -17434, 10, -4 }, { 63507, 10, -4 }, { -35322, 10, -4 }, { -32722, 10, -4 }, { -34097, 10, -4 }, { -56671, 10, -4 }, { -54544, 10, -4 }, { -58251, 10, -4 }, { -56387, 10, -4 }, { -70065, 10, -4 }, { -57663, 10, -4 } }, y { { 25833, 10, -4 }, { -23127, 10, -4 }, { 19026, 10, -4 }, { -19207, 10, -4 }, { 4205, 10, -4 }, { 6152, 10, -4 }, { -10321, 10, -4 }, { 10064, 10, -4 }, { 21991, 10, -4 }, { 42048, 10, -4 }, { -5354, 10, -4 }, { 28202, 10, -4 }, { 50739, 10, -4 }, { 45188, 10, -4 }, { -17426, 10, -4 }, { -11263, 10, -4 }, { -405, 10, -3 }, { -31959, 10, -4 }, { -27491, 10, -4 }, { -14214, 10, -4 }, { -25931, 10, -4 }, { -12525, 10, -4 }, { -1023, 10, -4 }, { -20896, 10, -4 }, { -2485, 10, -4 }, { -1969, 10, -3 }, { -6485, 10, -4 }, { 1061, 10, -3 }, { 7047, 10, -4 }, { -13351, 10, -4 }, { 2971, 10, -4 }, { 13033, 10, -4 }, { 31145, 10, -4 }, { 23503, 10, -4 }, { 47204, 10, -4 }, { 52027, 10, -4 }, { 46771, 10, -4 }, { 61333, 10, -4 }, { 37373, 10, -4 }, { -11292, 10, -4 }, { -2905, 10, -4 }, { 4956, 10, -4 }, { -31517, 10, -4 }, { -35017, 10, -4 }, { -39796, 10, -4 }, { -37027, 10, -4 }, { -34053, 10, -4 }, { -23544, 10, -4 }, { 8322, 10, -4 }, { -131, 10, -4 }, { -29145, 10, -4 }, { 6966, 10, -4 }, { -10063, 10, -4 }, { -28047, 10, -4 }, { -20789, 10, -4 }, { -7373, 10, -4 }, { 1404, 10, -4 } }, z { { 15272, 10, -4 }, { 8223, 10, -4 }, { 898, 10, -4 }, { -2999, 10, -4 }, { 3776, 10, -4 }, { 7338, 10, -4 }, { 5336, 10, -4 }, { -10405, 10, -4 }, { -9889, 10, -4 }, { 586, 10, -4 }, { 2468, 10, -4 }, { 6217, 10, -4 }, { 1622, 10, -4 }, { -11689, 10, -4 }, { -2355, 10, -4 }, { 2348, 10, -4 }, { 3236, 10, -4 }, { -7799, 10, -4 }, { -665, 10, -3 }, { -1014, 10, -4 }, { -6015, 10, -4 }, { -171, 10, -4 }, { -7795, 10, -4 }, { 7206, 10, -4 }, { -9709, 10, -4 }, { 8609, 10, -4 }, { 3353, 10, -4 }, { 10434, 10, -4 }, { 18196, 10, -4 }, { 15796, 10, -4 }, { -18016, 10, -4 }, { -13034, 10, -4 }, { -7423, 10, -4 }, { -19264, 10, -4 }, { 1822, 10, -4 }, { -18907, 10, -4 }, { 6062, 10, -4 }, { 3338, 10, -4 }, { -16014, 10, -4 }, { -8394, 10, -4 }, { 6908, 10, -4 }, { 7317, 10, -4 }, { -10406, 10, -4 }, { -17161, 10, -4 }, { -272, 10, -4 }, { -1047, 10, -3 }, { -9456, 10, -4 }, { 6265, 10, -4 }, { -2419, 10, -4 }, { -17692, 10, -4 }, { 12574, 10, -4 }, { -13357, 10, -4 }, { -17378, 10, -4 }, { 3216, 10, -4 }, { 1916, 10, -3 }, { 1911, 10, -4 }, { 10819, 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 "0396693200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826322, 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 { 40827, 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 { "10050765 1 17978509738121830890", "10074138 170 17252832007158180730", "10411042 1 18410294692192804418", "10688039 33 18335984172885088626", "10764073 3 17629178675743095568", "10937287 8 17185315885927468005", "116883 192 18339360739050735660", "12156800 1 17839208232355902197", "12173636 292 16826432021961027837", "12293681 4 18260555489213709986", "12403259 226 18261668289876143527", "12788726 201 18262514789275642202", "13004483 165 18338504292923984170", "13134695 92 18338228374912248556", "13140716 1 18339644442815065593", "13540713 4 17770776811457544254", "13583140 156 17972610050125403195", "138480 1 14735917726286988665", "140371 6 18337400348584509942", "14363568 33 18192158311239907317", "14466204 15 17833820952293516832", "14790565 3 17617377724589432344", "14866123 147 17473542452084791107", "14955137 171 18410294747932381778", "15081414 286 18340208595396324169", "151778 21 17977673335736407469", "15210252 30 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datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53395, 10, -2 }, { 965, 10, -2 }, { 58, 10, -1 }, { 105, 10, -2 }, { 943, 10, -2 }, { 889, 10, -2 }, { 3, 10, -2 }, { -853, 10, -2 }, { -88, 10, -2 }, { -196, 10, -2 }, { 61, 10, -2 }, { 9, 10, -2 }, { 25, 10, -2 }, { 15, 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 { 1149215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 2, 3, 12, 5, 13, 11, 8, 14, 7, 6, 9, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.57", "10 -0.1", "11 -0.14", "12 0.63", "13 -0.2", "14 -0.2", "15 0.1", "16 0.28", "17 -0.15", "18 0.37", "19 -0.15", "2 -0.68", "20 0.03", "21 -0.15", "22 -0.17", "23 0.14", "24 -0.29", "26 0.14", "3 -0.66", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "39 0.1", "4 -0.84", "42 0.15", "46 0.15", "47 0.15", "48 0.4", "51 0.15", "6 0.44", "7 0.37", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 4 cation", "5 3 5 6 8 9 rings", "6 11 15 17 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 4 5 6 7 11 15 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }