PC-Compounds ::= { { id { id cid 44202201 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 6, 9, 18, 26, 12, 21, 22, 23, 27, 28, 25, 27, 8, 10, 8, 9, 11, 20, 15, 13, 14, 18, 29, 16, 17, 16, 30, 17, 31, 19, 32, 33, 34, 19, 35, 24, 36, 37, 38, 39, 40, 41, 24, 25, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 11549, 10, -4 }, { 60131, 10, -4 }, { -53662, 10, -4 }, { -15528, 10, -4 }, { -5292, 10, -4 }, { 2712, 10, -4 }, { 2487, 10, -3 }, { 10933, 10, -4 }, { 26667, 10, -4 }, { -11733, 10, -4 }, { 36383, 10, -4 }, { -39582, 10, -4 }, { -18838, 10, -4 }, { -18554, 10, -4 }, { 39523, 10, -4 }, { -32762, 10, -4 }, { -32478, 10, -4 }, { 49148, 10, -4 }, { 50677, 10, -4 }, { 5908, 10, -4 }, { -61134, 10, -4 }, { -60841, 10, -4 }, { -3321, 10, -4 }, { 1695, 10, -4 }, { 2813, 10, -4 }, { 72871, 10, -4 }, { -16257, 10, -4 }, { -25898, 10, -4 }, { 35352, 10, -4 }, { -1367, 10, -3 }, { -13164, 10, -4 }, { 40804, 10, -4 }, { -37826, 10, -4 }, { -37317, 10, -4 }, { 60308, 10, -4 }, { -71929, 10, -4 }, { -58482, 10, -4 }, { -59454, 10, -4 }, { -71672, 10, -4 }, { -59065, 10, -4 }, { -58008, 10, -4 }, { 12652, 10, -4 }, { 80459, 10, -4 }, { 74295, 10, -4 }, { 74531, 10, -4 }, { -24941, 10, -4 }, { -21934, 10, -4 }, { -28834, 10, -4 }, { -34507, 10, -4 } }, y { { -29714, 10, -4 }, { 3064, 10, -4 }, { -18368, 10, -4 }, { 38139, 10, -4 }, { 56282, 10, -4 }, { -15142, 10, -4 }, { -7555, 10, -4 }, { -4126, 10, -4 }, { -2142, 10, -3 }, { -15966, 10, -4 }, { 688, 10, -4 }, { -1757, 10, -3 }, { -16152, 10, -4 }, { -16584, 10, -4 }, { -27178, 10, -4 }, { -16953, 10, -4 }, { -17385, 10, -4 }, { -4992, 10, -4 }, { -18781, 10, -4 }, { 9292, 10, -4 }, { -18554, 10, -4 }, { -19091, 10, -4 }, { 33933, 10, -4 }, { 20541, 10, -4 }, { 45305, 10, -4 }, { -3345, 10, -4 }, { 51621, 10, -4 }, { 30012, 10, -4 }, { 11515, 10, -4 }, { -15664, 10, -4 }, { -16437, 10, -4 }, { -37964, 10, -4 }, { -17059, 10, -4 }, { -17836, 10, -4 }, { -23778, 10, -4 }, { -19169, 10, -4 }, { -27271, 10, -4 }, { -9393, 10, -4 }, { -19694, 10, -4 }, { -10158, 10, -4 }, { -28029, 10, -4 }, { 46204, 10, -4 }, { 455, 10, -3 }, { -9098, 10, -4 }, { -9394, 10, -4 }, { 57497, 10, -4 }, { 25433, 10, -4 }, { 22345, 10, -4 }, { 36282, 10, -4 } }, z { { -254, 10, -4 }, { -273, 10, -4 }, { 695, 10, -4 }, { -349, 10, -3 }, { 4205, 10, -4 }, { 94, 10, -4 }, { -29, 10, -4 }, { 19, 10, -3 }, { -285, 10, -4 }, { 249, 10, -4 }, { -22, 10, -4 }, { 547, 10, -4 }, { -11754, 10, -4 }, { 124, 10, -2 }, { -529, 10, -4 }, { -11605, 10, -4 }, { 1255, 10, -3 }, { -265, 10, -4 }, { -512, 10, -4 }, { 468, 10, -4 }, { -11722, 10, -4 }, { 13267, 10, -4 }, { 985, 10, -4 }, { 703, 10, -4 }, { 5688, 10, -4 }, { -544, 10, -4 }, { -1349, 10, -4 }, { -9408, 10, -4 }, { 169, 10, -4 }, { -21311, 10, -4 }, { 21845, 10, -4 }, { -726, 10, -4 }, { -21205, 10, -4 }, { 22256, 10, -4 }, { -706, 10, -4 }, { -9943, 10, -4 }, { -17808, 10, -4 }, { -17492, 10, -4 }, { 11715, 10, -4 }, { 19358, 10, -4 }, { 18936, 10, -4 }, { 10075, 10, -4 }, { -514, 10, -4 }, { -9755, 10, -4 }, { 8436, 10, -4 }, { -4006, 10, -4 }, { -18506, 10, -4 }, { -2192, 10, -4 }, { -1186, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A278D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 813087, 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 { 35582, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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source "openeye.com", release "2012.11.26" }, value fval { 3107, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.05", "11 -0.15", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.02", "21 0.37", "22 0.37", "23 -0.13", "24 -0.02", "25 0.08", "26 0.28", "27 0.04", "28 0.26", "29 0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.05", "42 0.15", "46 0.15", "5 -0.57", "6 -0.01", "8 0.02", "9 0.04" } }, { 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 { 3, 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 { "7", "1 2 acceptor", "1 3 cation", "3 4 5 27 cation", "5 1 6 7 8 9 rings", "5 4 5 23 25 27 rings", "6 10 12 13 14 16 17 rings", "6 7 9 11 15 18 19 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 } } }