PC-Compounds ::= { { id { id cid 4625462 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 20, 8, 9, 6, 7, 10, 16, 19, 18, 21, 8, 30, 31, 9, 32, 33, 34, 35, 36, 37, 11, 12, 13, 38, 14, 39, 15, 40, 15, 41, 16, 42, 18, 22, 23, 24, 25, 21, 26, 27, 24, 43, 25, 44, 45, 46, 28, 47, 29, 48, 29, 49, 50 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 56493, 10, -4 }, { -98692, 10, -4 }, { -7077, 10, -3 }, { -678, 10, -3 }, { 57038, 10, -4 }, { -778, 10, -2 }, { -77881, 10, -4 }, { -92148, 10, -4 }, { -92229, 10, -4 }, { -56787, 10, -4 }, { -49772, 10, -4 }, { -49284, 10, -4 }, { -35827, 10, -4 }, { -35338, 10, -4 }, { -2861, 10, -3 }, { -1407, 10, -3 }, { 34759, 10, -4 }, { 49068, 10, -4 }, { 7158, 10, -4 }, { 71856, 10, -4 }, { 70136, 10, -4 }, { 27879, 10, -4 }, { 27805, 10, -4 }, { 14046, 10, -4 }, { 13972, 10, -4 }, { 84518, 10, -4 }, { 81509, 10, -4 }, { 95607, 10, -4 }, { 94145, 10, -4 }, { -72909, 10, -4 }, { -77789, 10, -4 }, { -77969, 10, -4 }, { -73004, 10, -4 }, { -9775, 10, -3 }, { -92489, 10, -4 }, { -92572, 10, -4 }, { -97892, 10, -4 }, { -5519, 10, -3 }, { -54183, 10, -4 }, { -30725, 10, -4 }, { -29975, 10, -4 }, { -9279, 10, -4 }, { 33074, 10, -4 }, { 3257, 10, -3 }, { 8762, 10, -4 }, { 8631, 10, -4 }, { 85735, 10, -4 }, { 80482, 10, -4 }, { 1055, 10, -2 }, { 102885, 10, -4 } }, y { { -14592, 10, -4 }, { 2134, 10, -4 }, { -161, 10, -4 }, { -553, 10, -4 }, { 9435, 10, -4 }, { 11218, 10, -4 }, { -6724, 10, -4 }, { 7247, 10, -4 }, { -9733, 10, -4 }, { -198, 10, -4 }, { 52, 10, -4 }, { -485, 10, -4 }, { 14, 10, -4 }, { -522, 10, -4 }, { -273, 10, -4 }, { -303, 10, -4 }, { -569, 10, -4 }, { -586, 10, -4 }, { -561, 10, -4 }, { -6842, 10, -4 }, { 5999, 10, -4 }, { 11509, 10, -4 }, { -12645, 10, -4 }, { 11514, 10, -4 }, { -12641, 10, -4 }, { -1177, 10, -3 }, { 14176, 10, -4 }, { -3474, 10, -4 }, { 9335, 10, -4 }, { 14666, 10, -4 }, { 1954, 10, -3 }, { -5, 10, -3 }, { -16124, 10, -4 }, { 16, 10, -1 }, { -263, 10, -4 }, { -17349, 10, -4 }, { -13562, 10, -4 }, { 158, 10, -4 }, { -558, 10, -4 }, { 186, 10, -4 }, { -718, 10, -4 }, { -107, 10, -4 }, { 21048, 10, -4 }, { -22385, 10, -4 }, { 2097, 10, -3 }, { -2209, 10, -3 }, { -21759, 10, -4 }, { 24198, 10, -4 }, { -7095, 10, -4 }, { 15645, 10, -4 } }, z { { -5464, 10, -4 }, { 743, 10, -4 }, { -1501, 10, -4 }, { 8167, 10, -4 }, { 3898, 10, -4 }, { -7585, 10, -4 }, { 9524, 10, -4 }, { -10866, 10, -4 }, { 5332, 10, -4 }, { -1784, 10, -4 }, { -14006, 10, -4 }, { 10143, 10, -4 }, { -14289, 10, -4 }, { 986, 10, -3 }, { -2358, 10, -4 }, { -2652, 10, -4 }, { 2804, 10, -4 }, { 975, 10, -4 }, { 6371, 10, -4 }, { -4374, 10, -4 }, { 885, 10, -4 }, { 3951, 10, -4 }, { 3445, 10, -4 }, { 574, 10, -3 }, { 5233, 10, -4 }, { -7917, 10, -4 }, { 265, 10, -3 }, { -607, 10, -3 }, { -858, 10, -4 }, { -1676, 10, -3 }, { -436, 10, -4 }, { 18229, 10, -4 }, { 12361, 10, -4 }, { -14303, 10, -4 }, { -18851, 10, -4 }, { -2553, 10, -4 }, { 13882, 10, -4 }, { -23438, 10, -4 }, { 19849, 10, -4 }, { -23885, 10, -4 }, { 19309, 10, -4 }, { -12624, 10, -4 }, { 3454, 10, -4 }, { 29, 10, -2 }, { 6623, 10, -4 }, { 5786, 10, -4 }, { -11992, 10, -4 }, { 6714, 10, -4 }, { -8748, 10, -4 }, { 508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0046943600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 938152, 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 { 45745, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, 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value fval { 3148, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 2, 8, 3, 9, 5, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.09", "16 0.3", "17 0.05", "18 0.33", "19 0.18", "2 -0.56", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.06", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 0.37", "7 0.37", "8 0.28", "9 0.28" } }, { 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 { 52, 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "5 1 5 18 20 21 rings", "6 10 11 12 13 14 15 rings", "6 17 19 22 23 24 25 rings", "6 2 3 6 7 8 9 rings", "6 20 21 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 } } }