PC-Compounds ::= { { id { id cid 60183760 }, 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, 76, 77, 78 }, element { o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 10, 19, 16, 23, 73, 31, 36, 31, 11, 12, 16, 15, 21, 25, 13, 30, 31, 10, 11, 14, 42, 13, 43, 44, 45, 23, 24, 46, 47, 48, 49, 50, 51, 16, 17, 18, 20, 21, 26, 22, 52, 53, 22, 27, 28, 29, 54, 55, 56, 57, 58, 59, 60, 61, 32, 62, 34, 63, 33, 64, 35, 65, 66, 67, 68, 33, 69, 70, 35, 71, 72, 37, 38, 39, 74, 40, 75, 41, 76, 41, 77, 78 }, order { 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, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 23, bottom 24, below 46, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -1824, 10, -4 }, { 35279, 10, -4 }, { 61751, 10, -4 }, { -25839, 10, -4 }, { -38337, 10, -4 }, { 27343, 10, -4 }, { 3309, 10, -4 }, { -16176, 10, -4 }, { 1882, 10, -3 }, { 5353, 10, -4 }, { 16958, 10, -4 }, { 40251, 10, -4 }, { -3946, 10, -4 }, { 27055, 10, -4 }, { 13056, 10, -4 }, { 26006, 10, -4 }, { 8123, 10, -4 }, { -4868, 10, -4 }, { -784, 10, -4 }, { 15595, 10, -4 }, { -7629, 10, -4 }, { 11615, 10, -4 }, { 51071, 10, -4 }, { 43797, 10, -4 }, { 457, 10, -3 }, { -14535, 10, -4 }, { 27124, 10, -4 }, { -19606, 10, -4 }, { 1941, 10, -3 }, { -16596, 10, -4 }, { -27781, 10, -4 }, { -26563, 10, -4 }, { -29051, 10, -4 }, { 34724, 10, -4 }, { 30877, 10, -4 }, { -36981, 10, -4 }, { -42214, 10, -4 }, { -42858, 10, -4 }, { -53326, 10, -4 }, { -53969, 10, -4 }, { -59203, 10, -4 }, { 24506, 10, -4 }, { 7462, 10, -4 }, { 7209, 10, -4 }, { 17015, 10, -4 }, { 39447, 10, -4 }, { -6327, 10, -4 }, { 735, 10, -4 }, { 27368, 10, -4 }, { 37406, 10, -4 }, { 2293, 10, -3 }, { -9525, 10, -4 }, { -1731, 10, -4 }, { 47238, 10, -4 }, { 55216, 10, -4 }, { 46277, 10, -4 }, { 52544, 10, -4 }, { 3555, 10, -3 }, { -4389, 10, -4 }, { 13302, 10, -4 }, { 5521, 10, -4 }, { -12754, 10, -4 }, { 30296, 10, -4 }, { -21591, 10, -4 }, { 16577, 10, -4 }, { -14913, 10, -4 }, { -2623, 10, -3 }, { -8701, 10, -4 }, { -34031, 10, -4 }, { -38455, 10, -4 }, { 43622, 10, -4 }, { 36763, 10, -4 }, { 68367, 10, -4 }, { -37626, 10, -4 }, { -38813, 10, -4 }, { -57364, 10, -4 }, { -58539, 10, -4 }, { -6784, 10, -3 } }, y { { -1293, 10, -3 }, { 20772, 10, -4 }, { -12358, 10, -4 }, { -15409, 10, -4 }, { -30437, 10, -4 }, { -251, 10, -4 }, { 2232, 10, -3 }, { -35551, 10, -4 }, { -20321, 10, -4 }, { -24542, 10, -4 }, { -10716, 10, -4 }, { -4084, 10, -4 }, { -31981, 10, -4 }, { -32647, 10, -4 }, { 16333, 10, -4 }, { 12663, 10, -4 }, { 15488, 10, -4 }, { 21505, 10, -4 }, { -10126, 10, -4 }, { 9671, 10, -4 }, { 25558, 10, -4 }, { -2345, 10, -4 }, { -3737, 10, -4 }, { 508, 10, -3 }, { 25366, 10, -4 }, { 23997, 10, -4 }, { 16361, 10, -4 }, { 31821, 10, -4 }, { -7294, 10, -4 }, { -48591, 10, -4 }, { -27451, 10, -4 }, { 3025, 10, -3 }, { 34076, 10, -4 }, { 11229, 10, -4 }, { -599, 10, -4 }, { -6952, 10, -4 }, { -234, 10, -3 }, { -3133, 10, -4 }, { 6094, 10, -4 }, { 53, 10, -2 }, { 9913, 10, -4 }, { -15043, 10, -4 }, { -31081, 10, -4 }, { -5812, 10, -4 }, { -16124, 10, -4 }, { -14206, 10, -4 }, { -25683, 10, -4 }, { -41084, 10, -4 }, { -39885, 10, -4 }, { -29967, 10, -4 }, { -37679, 10, -4 }, { -4138, 10, -4 }, { -19423, 10, -4 }, { -7342, 10, -4 }, { 6274, 10, -4 }, { 15305, 10, -4 }, { 1161, 10, -4 }, { 561, 10, -3 }, { 2176, 10, -3 }, { 20431, 10, -4 }, { 36204, 10, -4 }, { 21105, 10, -4 }, { 25676, 10, -4 }, { 34899, 10, -4 }, { -16499, 10, -4 }, { -56426, 10, -4 }, { -50324, 10, -4 }, { -4893, 10, -3 }, { 32132, 10, -4 }, { 3892, 10, -3 }, { 16483, 10, -4 }, { -4613, 10, -4 }, { -11979, 10, -4 }, { -5064, 10, -4 }, { -6693, 10, -4 }, { 9732, 10, -4 }, { 8283, 10, -4 }, { 16497, 10, -4 } }, z { { -6978, 10, -4 }, { 10704, 10, -4 }, { 15001, 10, -4 }, { 6955, 10, -4 }, { -5449, 10, -4 }, { 16415, 10, -4 }, { 13179, 10, -4 }, { 505, 10, -4 }, { 384, 10, -3 }, { -2578, 10, -4 }, { 15831, 10, -4 }, { 22013, 10, -4 }, { 7007, 10, -4 }, { 7772, 10, -4 }, { 554, 10, -3 }, { 10921, 10, -4 }, { -7418, 10, -4 }, { -7532, 10, -4 }, { -2092, 10, -3 }, { -18482, 10, -4 }, { 5523, 10, -4 }, { -24747, 10, -4 }, { 1124, 10, -3 }, { 33654, 10, -4 }, { 27309, 10, -4 }, { -17513, 10, -4 }, { -22947, 10, -4 }, { 9157, 10, -4 }, { -35361, 10, -4 }, { -6242, 10, -4 }, { 126, 10, -4 }, { -14042, 10, -4 }, { -889, 10, -4 }, { -3344, 10, -3 }, { -39638, 10, -4 }, { 6934, 10, -4 }, { -5144, 10, -4 }, { 18993, 10, -4 }, { -5165, 10, -4 }, { 18974, 10, -4 }, { 6894, 10, -4 }, { -3895, 10, -4 }, { -11143, 10, -4 }, { 15323, 10, -4 }, { 25372, 10, -4 }, { 26137, 10, -4 }, { 15643, 10, -4 }, { 10895, 10, -4 }, { -445, 10, -4 }, { 10023, 10, -4 }, { 16572, 10, -4 }, { -23684, 10, -4 }, { -26666, 10, -4 }, { 1636, 10, -4 }, { 9708, 10, -4 }, { 30693, 10, -4 }, { 38972, 10, -4 }, { 40851, 10, -4 }, { 32434, 10, -4 }, { 316, 10, -2 }, { 28363, 10, -4 }, { -27832, 10, -4 }, { -183, 10, -2 }, { 19368, 10, -4 }, { -40419, 10, -4 }, { 1203, 10, -4 }, { -11097, 10, -4 }, { -13798, 10, -4 }, { -21709, 10, -4 }, { 1608, 10, -4 }, { -36779, 10, -4 }, { -47834, 10, -4 }, { 7885, 10, -4 }, { -14612, 10, -4 }, { 28427, 10, -4 }, { -14568, 10, -4 }, { 28363, 10, -4 }, { 6879, 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 "039654D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1278516, 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 { 50837, 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 { "10032420 55 17413344327812928645", "11135609 12 17750240210044993001", "11421498 54 16879931878404250629", "11513181 2 18055895628930216359", "12156800 1 18339938047523140798", "12422481 6 18335973207870590232", "12633257 1 18343014523690911009", "13165054 342 18192432090094282828", "14004853 49 18192170229943134561", "15328829 1 17749400277961486668", "19315092 285 15792598360219373099", "20764821 26 18335133237412413735", "23419403 2 16916247493597574566", "24941158 1 16415214393841738758", "3052486 1 18264782123621682541", "392239 28 17911225135878825019", "513532 50 17632303349975078175", "550186 7 16757194683754488040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79947, 10, -2 }, { 977, 10, -2 }, { 473, 10, -2 }, { 347, 10, -2 }, { 47, 10, -1 }, { 336, 10, -2 }, { -18, 10, -1 }, { 4, 10, -2 }, { 461, 10, -2 }, { 296, 10, -2 }, { -9, 10, -2 }, { -512, 10, -2 }, { -122, 10, -2 }, { -66, 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 { 1730372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 75, 23, 64, 59, 67, 17, 51, 39, 68, 55, 60, 74, 31, 13, 15, 43, 18, 40, 52, 30, 6, 53, 35, 33, 41, 19, 70, 5, 61, 28, 14, 27, 8, 50, 25, 4, 21, 66, 22, 58, 24, 12, 44, 63, 48, 65, 9, 54, 76, 71, 56, 7, 16, 62, 45, 49, 34, 3, 73, 26, 29, 10, 37, 32, 36, 47, 72, 42, 69, 46, 20, 38, 11, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "10 0.28", "11 0.3", "12 0.3", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "19 0.42", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.14", "23 0.28", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.3", "31 0.78", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.15", "5 -0.57", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.66" } }, { 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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 7 cation", "5 7 15 17 18 21 rings", "6 18 21 26 28 32 33 rings", "6 20 22 27 29 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }