PC-Compounds ::= { { id { id cid 24792665 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { br, br, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36 }, aid2 { 34, 37, 15, 16, 17, 18, 10, 13, 18, 15, 17, 21, 16, 18, 22, 11, 14, 16, 12, 15, 38, 13, 17, 39, 19, 40, 20, 41, 42, 25, 26, 23, 24, 43, 27, 28, 29, 32, 33, 44, 45, 46, 47, 48, 49, 30, 50, 31, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 34, 61, 34, 62, 35, 63, 36, 64, 37, 65, 37, 66 }, order { single, single, double, double, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 13, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 40, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 40041, 10, -4 }, { -72225, 10, -4 }, { 4402, 10, -4 }, { -21574, 10, -4 }, { 41985, 10, -4 }, { -11283, 10, -4 }, { -1129, 10, -4 }, { 2502, 10, -3 }, { -20953, 10, -4 }, { -4703, 10, -4 }, { 8303, 10, -4 }, { 19358, 10, -4 }, { 12795, 10, -4 }, { -9727, 10, -4 }, { 11838, 10, -4 }, { -1668, 10, -3 }, { 30454, 10, -4 }, { -11364, 10, -4 }, { 19453, 10, -4 }, { -17261, 10, -4 }, { 32557, 10, -4 }, { -32953, 10, -4 }, { -22361, 10, -4 }, { -8619, 10, -4 }, { 15468, 10, -4 }, { 29575, 10, -4 }, { 44837, 10, -4 }, { 2363, 10, -3 }, { 37078, 10, -4 }, { 21605, 10, -4 }, { 35711, 10, -4 }, { -44042, 10, -4 }, { -3357, 10, -3 }, { 31725, 10, -4 }, { -55747, 10, -4 }, { -45277, 10, -4 }, { -56365, 10, -4 }, { 9946, 10, -4 }, { 22833, 10, -4 }, { 12465, 10, -4 }, { -1393, 10, -4 }, { -16527, 10, -4 }, { -26232, 10, -4 }, { -14072, 10, -4 }, { -28169, 10, -4 }, { -28872, 10, -4 }, { 817, 10, -4 }, { -6839, 10, -4 }, { -13879, 10, -4 }, { 7928, 10, -4 }, { 32778, 10, -4 }, { 50084, 10, -4 }, { 41952, 10, -4 }, { 5215, 10, -3 }, { 29429, 10, -4 }, { 2042, 10, -3 }, { 15135, 10, -4 }, { 42804, 10, -4 }, { 43453, 10, -4 }, { 28457, 10, -4 }, { 18451, 10, -4 }, { 43588, 10, -4 }, { -44033, 10, -4 }, { -25069, 10, -4 }, { -64322, 10, -4 }, { -45573, 10, -4 } }, y { { -52734, 10, -4 }, { -28316, 10, -4 }, { 17355, 10, -4 }, { 1911, 10, -3 }, { 8762, 10, -4 }, { -18096, 10, -4 }, { 2333, 10, -4 }, { 12364, 10, -4 }, { -1213, 10, -4 }, { 15406, 10, -4 }, { 20572, 10, -4 }, { 13919, 10, -4 }, { 1221, 10, -4 }, { 2427, 10, -3 }, { 16479, 10, -4 }, { 11505, 10, -4 }, { 11494, 10, -4 }, { -7041, 10, -4 }, { -1196, 10, -3 }, { 36713, 10, -4 }, { 904, 10, -3 }, { -7556, 10, -4 }, { 44595, 10, -4 }, { 4576, 10, -3 }, { -19167, 10, -4 }, { -16907, 10, -4 }, { 18168, 10, -4 }, { 11069, 10, -4 }, { -5587, 10, -4 }, { -31321, 10, -4 }, { -2906, 10, -3 }, { 161, 10, -4 }, { -21462, 10, -4 }, { -36268, 10, -4 }, { -6026, 10, -4 }, { -2765, 10, -3 }, { -19931, 10, -4 }, { 31307, 10, -4 }, { 20746, 10, -4 }, { 2355, 10, -4 }, { 27191, 10, -4 }, { 18479, 10, -4 }, { 33887, 10, -4 }, { 48149, 10, -4 }, { 53318, 10, -4 }, { 38388, 10, -4 }, { 48399, 10, -4 }, { 41475, 10, -4 }, { 55206, 10, -4 }, { -15442, 10, -4 }, { -11365, 10, -4 }, { 16666, 10, -4 }, { 28731, 10, -4 }, { 16348, 10, -4 }, { 876, 10, -3 }, { 21465, 10, -4 }, { 4155, 10, -4 }, { -8328, 10, -4 }, { -7714, 10, -4 }, { -12313, 10, -4 }, { -36766, 10, -4 }, { -32769, 10, -4 }, { 10981, 10, -4 }, { -27813, 10, -4 }, { 126, 10, -4 }, { -38492, 10, -4 } }, z { { -3284, 10, -4 }, { 1615, 10, -3 }, { 21917, 10, -4 }, { 9152, 10, -4 }, { -3608, 10, -4 }, { -16714, 10, -4 }, { -12453, 10, -4 }, { 12095, 10, -4 }, { -3068, 10, -4 }, { -7676, 10, -4 }, { -1873, 10, -4 }, { -10522, 10, -4 }, { -1675, 10, -3 }, { -19162, 10, -4 }, { 12258, 10, -4 }, { 897, 10, -4 }, { -566, 10, -4 }, { -11474, 10, -4 }, { -13458, 10, -4 }, { -14313, 10, -4 }, { 24028, 10, -4 }, { 1428, 10, -4 }, { -264, 10, -2 }, { -5516, 10, -4 }, { -2199, 10, -4 }, { -21683, 10, -4 }, { 24971, 10, -4 }, { 36316, 10, -4 }, { 23256, 10, -4 }, { 833, 10, -4 }, { -18651, 10, -4 }, { 4902, 10, -4 }, { 2339, 10, -4 }, { -7394, 10, -4 }, { 929, 10, -3 }, { 6727, 10, -4 }, { 10203, 10, -4 }, { -2296, 10, -4 }, { -18357, 10, -4 }, { -27666, 10, -4 }, { -25693, 10, -4 }, { -25578, 10, -4 }, { -8719, 10, -4 }, { -32618, 10, -4 }, { -23211, 10, -4 }, { -32648, 10, -4 }, { -10395, 10, -4 }, { 4375, 10, -4 }, { -365, 10, -3 }, { 4668, 10, -4 }, { -30464, 10, -4 }, { 3448, 10, -3 }, { 24424, 10, -4 }, { 17041, 10, -4 }, { 45363, 10, -4 }, { 37644, 10, -4 }, { 3667, 10, -3 }, { 32198, 10, -4 }, { 14628, 10, -4 }, { 22795, 10, -4 }, { 9697, 10, -4 }, { -25158, 10, -4 }, { 4014, 10, -4 }, { 82, 10, -4 }, { 11894, 10, -4 }, { 7457, 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 "017A4E5900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1410628, 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 { 66674, 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 16343430522702345105", "10165383 225 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software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1588975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4155, 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, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "15 0.57", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.11", "21 0.3", "22 0.12", "25 -0.15", "26 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.11", "35 -0.15", "36 -0.15", "37 0.11", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.66", "8 -0.42", "9 -0.24" } }, { 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 { 56, 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 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 20 23 24 hydrophobe", "4 21 27 28 29 hydrophobe", "5 7 10 11 12 13 rings", "5 7 9 10 16 18 rings", "5 8 11 12 15 17 rings", "6 19 25 26 30 31 34 rings", "6 22 32 33 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }