PC-Compounds ::= { { id { id cid 11975375 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 15, 12, 14, 19, 22, 16, 17, 49, 21, 28, 23, 9, 13, 15, 16, 10, 11, 31, 12, 32, 17, 18, 33, 14, 34, 20, 21, 35, 16, 36, 24, 37, 19, 38, 20, 23, 22, 39, 40, 25, 26, 23, 41, 27, 42, 43, 44, 45, 46, 47, 48, 29, 30, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 15, bottom 13, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 18, bottom 17, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 21, bottom 20, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 8, bottom 24, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 19, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 17, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 19, bottom 23, below 41, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 18488, 10, -4 }, { -332, 10, -3 }, { -48986, 10, -4 }, { 6373, 10, -4 }, { -23974, 10, -4 }, { 20719, 10, -4 }, { -39936, 10, -4 }, { 6811, 10, -4 }, { -2842, 10, -4 }, { 5077, 10, -4 }, { -17522, 10, -4 }, { 6662, 10, -4 }, { 2492, 10, -4 }, { 8781, 10, -4 }, { 19999, 10, -4 }, { 7145, 10, -4 }, { -27162, 10, -4 }, { -21367, 10, -4 }, { -41327, 10, -4 }, { -12527, 10, -4 }, { 6582, 10, -4 }, { -45353, 10, -4 }, { -35821, 10, -4 }, { 32579, 10, -4 }, { 2925, 10, -4 }, { 61, 10, -4 }, { 45105, 10, -4 }, { 25204, 10, -4 }, { 57374, 10, -4 }, { 47761, 10, -4 }, { -2958, 10, -4 }, { 169, 10, -3 }, { -18829, 10, -4 }, { 12139, 10, -4 }, { 7283, 10, -4 }, { 15655, 10, -4 }, { 21213, 10, -4 }, { -2619, 10, -3 }, { -46271, 10, -4 }, { -16098, 10, -4 }, { -53197, 10, -4 }, { 31593, 10, -4 }, { -7766, 10, -4 }, { 5286, 10, -4 }, { 8396, 10, -4 }, { 563, 10, -3 }, { -10442, 10, -4 }, { -382, 10, -4 }, { -24045, 10, -4 }, { 35793, 10, -4 }, { 25006, 10, -4 }, { 2041, 10, -3 }, { 54925, 10, -4 }, { 62234, 10, -4 }, { 64505, 10, -4 }, { 56501, 10, -4 }, { 49904, 10, -4 }, { 39602, 10, -4 } }, y { { -13479, 10, -4 }, { -30746, 10, -4 }, { 1658, 10, -4 }, { -5444, 10, -4 }, { -22024, 10, -4 }, { 24605, 10, -4 }, { 17762, 10, -4 }, { -261, 10, -4 }, { -6247, 10, -4 }, { -18739, 10, -4 }, { -6956, 10, -4 }, { -29234, 10, -4 }, { 14106, 10, -4 }, { -24064, 10, -4 }, { -1622, 10, -4 }, { -9492, 10, -4 }, { -9656, 10, -4 }, { 5762, 10, -4 }, { -10261, 10, -4 }, { 14982, 10, -4 }, { 25199, 10, -4 }, { -1345, 10, -4 }, { 8345, 10, -4 }, { -2413, 10, -4 }, { 38922, 10, -4 }, { 22977, 10, -4 }, { -4713, 10, -4 }, { 34651, 10, -4 }, { -5378, 10, -4 }, { -6894, 10, -4 }, { -4, 10, -2 }, { -2316, 10, -3 }, { -1508, 10, -3 }, { -37974, 10, -4 }, { 16399, 10, -4 }, { -2941, 10, -3 }, { 5825, 10, -4 }, { -183, 10, -3 }, { -19801, 10, -4 }, { 23528, 10, -4 }, { -4884, 10, -4 }, { -443, 10, -4 }, { 40107, 10, -4 }, { 47119, 10, -4 }, { 40954, 10, -4 }, { 16309, 10, -4 }, { 20004, 10, -4 }, { 32455, 10, -4 }, { -28975, 10, -4 }, { 32545, 10, -4 }, { 44612, 10, -4 }, { 34553, 10, -4 }, { -3953, 10, -4 }, { -15133, 10, -4 }, { 2419, 10, -4 }, { -1055, 10, -4 }, { -17465, 10, -4 }, { -3807, 10, -4 } }, z { { -12477, 10, -4 }, { 10103, 10, -4 }, { -10823, 10, -4 }, { 2799, 10, -3 }, { -1986, 10, -3 }, { -3683, 10, -4 }, { 15132, 10, -4 }, { 3834, 10, -4 }, { -6476, 10, -4 }, { -10468, 10, -4 }, { -1751, 10, -4 }, { 68, 10, -4 }, { 789, 10, -3 }, { 14, 10, -1 }, { -4197, 10, -4 }, { 16451, 10, -4 }, { -1353, 10, -3 }, { 5655, 10, -4 }, { -8666, 10, -4 }, { 9884, 10, -4 }, { -1872, 10, -4 }, { 2734, 10, -4 }, { 8492, 10, -4 }, { 3776, 10, -4 }, { 3716, 10, -4 }, { -15481, 10, -4 }, { -591, 10, -4 }, { -1265, 10, -3 }, { 8056, 10, -4 }, { -15256, 10, -4 }, { -15665, 10, -4 }, { -19873, 10, -4 }, { 544, 10, -3 }, { -3165, 10, -4 }, { 1751, 10, -3 }, { 20433, 10, -4 }, { -11972, 10, -4 }, { -21151, 10, -4 }, { -982, 10, -3 }, { 15568, 10, -4 }, { 9319, 10, -4 }, { 14439, 10, -4 }, { 568, 10, -3 }, { -315, 10, -3 }, { 12996, 10, -4 }, { -22116, 10, -4 }, { -15083, 10, -4 }, { -21035, 10, -4 }, { -13057, 10, -4 }, { -14539, 10, -4 }, { -8159, 10, -4 }, { -22455, 10, -4 }, { 18633, 10, -4 }, { 7035, 10, -4 }, { 5195, 10, -4 }, { -18364, 10, -4 }, { -17145, 10, -4 }, { -21828, 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 "00B6BACF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1212736, 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 { 66016, 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 { "10006869 2 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"Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1272278, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3039, 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 "2010.07.16" }, 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 { "34", "1 -0.56", "10 0.38", "11 0.14", "12 -0.05", "13 0.14", "14 0.05", "15 0.42", "16 0.51", "17 0.38", "18 -0.12", "19 -0.05", "2 -0.3", "20 -0.29", "21 0.28", "22 0.05", "23 0.56", "24 -0.29", "27 -0.28", "28 0.28", "29 0.14", "3 -0.3", "30 0.14", "34 0.1", "36 0.1", "39 0.1", "4 -0.57", "40 0.15", "41 0.1", "42 0.15", "49 0.4", "5 -0.68", "6 -0.56", "7 -0.57", "8 0.06" } }, { 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 { 42, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 21 25 26 hydrophobe", "3 27 29 30 hydrophobe", "6 8 9 11 13 18 20 rings", "7 3 11 17 18 19 22 23 rings", "9 1 2 8 9 10 12 14 15 16 rings" } } }, count { heavy-atom 30, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }