PC-Compounds ::= { { id { id cid 6438437 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 8, 9, 16, 18, 31, 35, 75, 14, 16, 51, 26, 29, 62, 9, 11, 15, 13, 40, 11, 12, 14, 41, 17, 42, 13, 16, 18, 19, 43, 20, 44, 45, 46, 47, 48, 49, 50, 22, 21, 52, 23, 53, 54, 24, 55, 27, 56, 25, 26, 28, 57, 58, 29, 30, 59, 31, 60, 32, 33, 61, 34, 37, 63, 35, 36, 64, 65, 66, 67, 38, 68, 36, 69, 39, 38, 70, 71, 72, 73, 74 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 13, bottom 8, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 14, bottom 12, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 17, bottom 10, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 16, bottom 13, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 20, bottom 10, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 24, top 32, bottom 33, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 31, bottom 36, below 69, parity clockwise, type tetrahedral }, planar { left 19, ltop 13, lbottom 52, right 21, rtop 55, rbottom 24, parity opposite, type planar }, planar { left 22, ltop 18, lbottom 56, right 27, rtop 60, rbottom 31, parity opposite, type planar }, planar { left 32, ltop 28, lbottom 64, right 36, rtop 35, rbottom 39, parity same, type planar } }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -7683, 10, -4 }, { 675, 10, -4 }, { -5329, 10, -4 }, { -33552, 10, -4 }, { -59636, 10, -4 }, { 19255, 10, -4 }, { 59956, 10, -4 }, { 5008, 10, -4 }, { -6806, 10, -4 }, { 9494, 10, -4 }, { 8533, 10, -4 }, { -1917, 10, -4 }, { -13234, 10, -4 }, { 2266, 10, -3 }, { 15504, 10, -4 }, { 5701, 10, -4 }, { 20495, 10, -4 }, { -7721, 10, -4 }, { -25065, 10, -4 }, { 28255, 10, -4 }, { -37662, 10, -4 }, { -16579, 10, -4 }, { 42507, 10, -4 }, { -4965, 10, -3 }, { 53934, 10, -4 }, { 46269, 10, -4 }, { -27016, 10, -4 }, { -6133, 10, -3 }, { 64907, 10, -4 }, { 56242, 10, -4 }, { -36992, 10, -4 }, { -57319, 10, -4 }, { -73275, 10, -4 }, { 78125, 10, -4 }, { -51586, 10, -4 }, { -56112, 10, -4 }, { 69409, 10, -4 }, { 80168, 10, -4 }, { -58634, 10, -4 }, { -6924, 10, -4 }, { 8685, 10, -4 }, { 104, 10, -4 }, { -17323, 10, -4 }, { 30273, 10, -4 }, { 11628, 10, -4 }, { 23778, 10, -4 }, { 19498, 10, -4 }, { 1836, 10, -3 }, { 29645, 10, -4 }, { 2257, 10, -3 }, { 26209, 10, -4 }, { -23313, 10, -4 }, { 28005, 10, -4 }, { 2216, 10, -3 }, { -39521, 10, -4 }, { -14911, 10, -4 }, { -46853, 10, -4 }, { -53053, 10, -4 }, { 40618, 10, -4 }, { -29204, 10, -4 }, { -64631, 10, -4 }, { 65614, 10, -4 }, { 47971, 10, -4 }, { -54998, 10, -4 }, { -76584, 10, -4 }, { -81759, 10, -4 }, { -70761, 10, -4 }, { 86507, 10, -4 }, { -52475, 10, -4 }, { 71248, 10, -4 }, { 90314, 10, -4 }, { -50133, 10, -4 }, { -60091, 10, -4 }, { -67558, 10, -4 }, { -56916, 10, -4 } }, y { { 32177, 10, -4 }, { 16762, 10, -4 }, { -13182, 10, -4 }, { -32615, 10, -4 }, { -35182, 10, -4 }, { 11199, 10, -4 }, { -7102, 10, -4 }, { 27296, 10, -4 }, { 28385, 10, -4 }, { 348, 10, -3 }, { 13461, 10, -4 }, { 5506, 10, -4 }, { 15233, 10, -4 }, { 4194, 10, -4 }, { 37751, 10, -4 }, { 11977, 10, -4 }, { 13089, 10, -4 }, { -8166, 10, -4 }, { 16719, 10, -4 }, { -9624, 10, -4 }, { 18321, 10, -4 }, { -15182, 10, -4 }, { -8838, 10, -4 }, { 19038, 10, -4 }, { -9464, 10, -4 }, { -74, 10, -2 }, { -21973, 10, -4 }, { 10102, 10, -4 }, { -8342, 10, -4 }, { -10868, 10, -4 }, { -27669, 10, -4 }, { -4476, 10, -4 }, { 11638, 10, -4 }, { -8556, 10, -4 }, { -26695, 10, -4 }, { -12286, 10, -4 }, { -11097, 10, -4 }, { -9957, 10, -4 }, { -7657, 10, -4 }, { 36029, 10, -4 }, { -649, 10, -3 }, { 9893, 10, -4 }, { 10833, 10, -4 }, { 10183, 10, -4 }, { 4706, 10, -3 }, { 34454, 10, -4 }, { 40225, 10, -4 }, { 18964, 10, -4 }, { 17168, 10, -4 }, { 281, 10, -3 }, { 14899, 10, -4 }, { 16112, 10, -4 }, { -15981, 10, -4 }, { -14712, 10, -4 }, { 19096, 10, -4 }, { -1369, 10, -3 }, { 16391, 10, -4 }, { 29469, 10, -4 }, { -6551, 10, -4 }, { -22634, 10, -4 }, { 13733, 10, -4 }, { -6114, 10, -4 }, { -11744, 10, -4 }, { -8942, 10, -4 }, { 22074, 10, -4 }, { 5579, 10, -4 }, { 8534, 10, -4 }, { -7668, 10, -4 }, { -30189, 10, -4 }, { -1217, 10, -3 }, { -10157, 10, -4 }, { -10153, 10, -4 }, { 312, 10, -3 }, { -12542, 10, -4 }, { -44343, 10, -4 } }, z { { -19117, 10, -4 }, { 25255, 10, -4 }, { 18595, 10, -4 }, { -17391, 10, -4 }, { -10341, 10, -4 }, { 12645, 10, -4 }, { 21798, 10, -4 }, { -14564, 10, -4 }, { -5354, 10, -4 }, { -7365, 10, -4 }, { -19309, 10, -4 }, { 3453, 10, -4 }, { -1595, 10, -4 }, { 598, 10, -4 }, { -13621, 10, -4 }, { 15181, 10, -4 }, { -28824, 10, -4 }, { 7612, 10, -4 }, { 7756, 10, -4 }, { 3857, 10, -4 }, { 3384, 10, -4 }, { -2086, 10, -4 }, { 8625, 10, -4 }, { 1245, 10, -3 }, { 447, 10, -4 }, { 21612, 10, -4 }, { 2772, 10, -4 }, { 7713, 10, -4 }, { 9012, 10, -4 }, { -13382, 10, -4 }, { -6685, 10, -4 }, { 7024, 10, -4 }, { 17185, 10, -4 }, { 442, 10, -3 }, { -2345, 10, -4 }, { -3918, 10, -4 }, { -18119, 10, -4 }, { -9336, 10, -4 }, { -18041, 10, -4 }, { 2286, 10, -4 }, { -11898, 10, -4 }, { -25424, 10, -4 }, { -10814, 10, -4 }, { -445, 10, -3 }, { -9328, 10, -4 }, { -7264, 10, -4 }, { -23509, 10, -4 }, { -37827, 10, -4 }, { -2445, 10, -3 }, { -31986, 10, -4 }, { 19049, 10, -4 }, { 1845, 10, -3 }, { -5085, 10, -4 }, { 11433, 10, -4 }, { -7302, 10, -4 }, { -12683, 10, -4 }, { 22732, 10, -4 }, { 12695, 10, -4 }, { 30789, 10, -4 }, { 1337, 10, -3 }, { -2068, 10, -4 }, { 30114, 10, -4 }, { -20371, 10, -4 }, { 16697, 10, -4 }, { 17574, 10, -4 }, { 13808, 10, -4 }, { 27391, 10, -4 }, { 11249, 10, -4 }, { 8006, 10, -4 }, { -28776, 10, -4 }, { -13232, 10, -4 }, { -24475, 10, -4 }, { -18941, 10, -4 }, { -22084, 10, -4 }, { -8537, 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 "00623E2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 931383, 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 { 6618, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10815517 723 18410854339669432693", "10940486 97 18337951306957618591", "11062273 29 17387153029480157668", "11445158 3 15937850404072889983", "11672396 43 18197206157029832055", "12128747 34 16987726692663322922", "12422481 6 18060420239695185375", "12788726 201 17895187754260989848", "13782708 43 18131627906770351202", "13811026 1 17917991690030468951", "14068700 675 18411417341056758576", "14294032 229 18191028911124642132", "15021287 119 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{ -186, 10, -2 }, { 108, 10, -2 }, { 53, 10, -2 }, { -274, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1662296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4147, 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, 7, 6, 4, 5, 3, 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 { "49", "1 -0.3", "11 0.09", "12 0.12", "13 0.23", "14 0.3", "15 0.09", "16 0.57", "18 0.49", "19 -0.29", "2 -0.57", "20 0.18", "21 -0.29", "22 -0.14", "23 -0.18", "24 0.14", "26 -0.3", "27 -0.14", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.49", "32 -0.29", "34 -0.15", "35 0.48", "36 -0.28", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.57", "40 0.1", "5 -0.68", "51 0.37", "52 0.15", "55 0.15", "56 0.15", "59 0.15", "6 -0.73", "60 0.15", "62 0.27", "63 0.15", "64 0.15", "68 0.15", "7 0.03", "70 0.15", "71 0.15", "75 0.4", "8 -0.04", "9 -0.05" } }, { 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 { 34, 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 donor", "1 7 cation", "1 7 donor", "5 6 10 12 14 16 rings", "5 7 23 25 26 29 rings", "6 25 29 30 34 37 38 rings", "7 1 8 9 10 11 12 13 rings" } } }, count { heavy-atom 39, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 72 } } }