PC-Compounds ::= { { id { id cid 68353013 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 16, 17, 6, 10, 12, 23, 7, 32, 33, 16, 18, 7, 8, 24, 9, 25, 26, 27, 28, 29, 30, 31, 12, 13, 14, 15, 16, 14, 15, 34, 35, 36, 18, 19, 20, 21, 37, 22, 38, 22, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 24, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 9, below 25, parity clockwise, 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 }, conformers { { x { { 26427, 10, -4 }, { -36616, 10, -4 }, { -21491, 10, -4 }, { -66014, 10, -4 }, { 27434, 10, -4 }, { -43826, 10, -4 }, { -57179, 10, -4 }, { -45163, 10, -4 }, { -55492, 10, -4 }, { -2297, 10, -3 }, { 4854, 10, -4 }, { -15405, 10, -4 }, { -16623, 10, -4 }, { -1493, 10, -4 }, { -2711, 10, -4 }, { 19241, 10, -4 }, { 42023, 10, -4 }, { 40539, 10, -4 }, { 54661, 10, -4 }, { 5213, 10, -3 }, { 65968, 10, -4 }, { 64742, 10, -4 }, { -13036, 10, -4 }, { -38319, 10, -4 }, { -62157, 10, -4 }, { -51601, 10, -4 }, { -35361, 10, -4 }, { -49176, 10, -4 }, { -51092, 10, -4 }, { -6514, 10, -3 }, { -48966, 10, -4 }, { -74797, 10, -4 }, { -68453, 10, -4 }, { -22333, 10, -4 }, { 4802, 10, -4 }, { 1603, 10, -4 }, { 55694, 10, -4 }, { 51287, 10, -4 }, { 75845, 10, -4 }, { 7365, 10, -3 }, { -19545, 10, -4 }, { -7475, 10, -4 }, { -6493, 10, -4 } }, y { { -16905, 10, -4 }, { 821, 10, -4 }, { 24058, 10, -4 }, { -131, 10, -4 }, { 7851, 10, -4 }, { -599, 10, -3 }, { -11234, 10, -4 }, { 3571, 10, -4 }, { -20414, 10, -4 }, { 218, 10, -4 }, { -1284, 10, -4 }, { 11879, 10, -4 }, { -12194, 10, -4 }, { 11128, 10, -4 }, { -12945, 10, -4 }, { -2066, 10, -4 }, { -9722, 10, -4 }, { 3614, 10, -4 }, { -15473, 10, -4 }, { 11449, 10, -4 }, { -7501, 10, -4 }, { 5787, 10, -4 }, { 35483, 10, -4 }, { -14796, 10, -4 }, { -17005, 10, -4 }, { -635, 10, -4 }, { 5584, 10, -4 }, { 13286, 10, -4 }, { -15126, 10, -4 }, { -24504, 10, -4 }, { -28856, 10, -4 }, { -3766, 10, -4 }, { 519, 10, -3 }, { -21364, 10, -4 }, { 19913, 10, -4 }, { -22881, 10, -4 }, { -25841, 10, -4 }, { 21841, 10, -4 }, { -11758, 10, -4 }, { 11835, 10, -4 }, { 44286, 10, -4 }, { 35424, 10, -4 }, { 36603, 10, -4 } }, z { { -3921, 10, -4 }, { 3393, 10, -4 }, { 1072, 10, -4 }, { 2316, 10, -4 }, { 3244, 10, -4 }, { -6882, 10, -4 }, { -1238, 10, -4 }, { -18685, 10, -4 }, { 1088, 10, -3 }, { 2712, 10, -4 }, { 134, 10, -3 }, { 1546, 10, -4 }, { 3192, 10, -4 }, { 861, 10, -4 }, { 2504, 10, -4 }, { 631, 10, -4 }, { -235, 10, -3 }, { 1578, 10, -4 }, { -4444, 10, -4 }, { 3472, 10, -4 }, { -2501, 10, -4 }, { 1405, 10, -4 }, { -125, 10, -4 }, { -10445, 10, -4 }, { -9132, 10, -4 }, { -26471, 10, -4 }, { -23148, 10, -4 }, { -15606, 10, -4 }, { 19407, 10, -4 }, { 1408, 10, -3 }, { 8412, 10, -4 }, { 5998, 10, -4 }, { -6023, 10, -4 }, { 4371, 10, -4 }, { -95, 10, -4 }, { 325, 10, -3 }, { -7494, 10, -4 }, { 6522, 10, -4 }, { -4068, 10, -4 }, { 2868, 10, -4 }, { -346, 10, -4 }, { -9562, 10, -4 }, { 8588, 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 "0412FBF500000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707537, 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 { 40672, 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 { "10 15 18339071697191164368", "10050765 1 18122627149871842578", "10670039 82 18262534611066769156", "11089746 13 14779547898402739382", "11405975 8 8069730906783851844", "11524674 6 15769774667331540807", "11963148 33 18411131467913581870", "12107183 9 17543063490646605338", "12166972 35 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-1 }, { 18, 10, -1 }, { -25, 10, -2 }, { -525, 10, -2 }, { -66, 10, -2 }, { -119, 10, -2 }, { 17, 10, -2 }, { -99, 10, -2 }, { -1, 10, -1 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 968473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2568, 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 { 7, 45, 34, 52, 43, 50, 38, 44, 37, 33, 22, 31, 48, 1, 41, 10, 19, 24, 32, 14, 15, 42, 47, 25, 40, 5, 11, 35, 49, 23, 28, 3, 20, 51, 29, 27, 46, 8, 36, 17, 18, 9, 26, 16, 13, 30, 6, 39, 21, 2, 12, 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 { "30", "1 -0.08", "10 0.08", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.33", "17 0.04", "18 0.23", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.36", "32 0.36", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.99", "40 0.15", "5 -0.57", "6 0.28", "7 0.27" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 16 17 18 rings", "6 10 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }