PC-Compounds ::= { { id { id cid 44503604 }, 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, 79, 80, 81 }, element { o, o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43 }, aid2 { 10, 16, 15, 18, 68, 32, 11, 13, 15, 12, 19, 21, 22, 32, 67, 42, 43, 10, 11, 14, 44, 12, 45, 46, 47, 48, 49, 18, 20, 50, 51, 52, 53, 17, 17, 22, 23, 54, 55, 24, 56, 57, 58, 59, 60, 61, 62, 63, 25, 26, 64, 27, 28, 26, 65, 66, 29, 69, 30, 70, 31, 71, 31, 72, 33, 34, 35, 36, 37, 38, 39, 73, 40, 74, 42, 75, 43, 76, 41, 77, 41, 78, 79, 80, 81 }, order { single, single, double, single, single, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 18, bottom 20, below 50, 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, 79, 80, 81 }, conformers { { x { { -5212, 10, -4 }, { 20282, 10, -4 }, { 9533, 10, -4 }, { 17027, 10, -4 }, { 207, 10, -4 }, { -14472, 10, -4 }, { 4092, 10, -4 }, { -22878, 10, -4 }, { -2, 10, 0 }, { -12309, 10, -4 }, { -10456, 10, -4 }, { -21831, 10, -4 }, { -2607, 10, -4 }, { -30064, 10, -4 }, { 11885, 10, -4 }, { 7004, 10, -4 }, { 14909, 10, -4 }, { 8332, 10, -4 }, { -23192, 10, -4 }, { -4001, 10, -4 }, { -8506, 10, -4 }, { 11847, 10, -4 }, { 27392, 10, -4 }, { -1535, 10, -3 }, { 24178, 10, -4 }, { 31978, 10, -4 }, { -16254, 10, -4 }, { -7176, 10, -4 }, { -8984, 10, -4 }, { 94, 10, -4 }, { -809, 10, -4 }, { 7028, 10, -4 }, { 6726, 10, -4 }, { -3356, 10, -4 }, { 1098, 10, -4 }, { 19616, 10, -4 }, { 213, 10, -4 }, { -16675, 10, -4 }, { 8361, 10, -4 }, { 26878, 10, -4 }, { 21251, 10, -4 }, { -9834, 10, -4 }, { -25966, 10, -4 }, { -2564, 10, -3 }, { -5479, 10, -4 }, { -6052, 10, -4 }, { -15894, 10, -4 }, { -28127, 10, -4 }, { -28551, 10, -4 }, { -12091, 10, -4 }, { -34652, 10, -4 }, { -38221, 10, -4 }, { -25286, 10, -4 }, { 18129, 10, -4 }, { 5625, 10, -4 }, { -29985, 10, -4 }, { -29704, 10, -4 }, { 5303, 10, -4 }, { -722, 10, -3 }, { -11559, 10, -4 }, { -2837, 10, -4 }, { -16043, 10, -4 }, { -1286, 10, -4 }, { 33686, 10, -4 }, { 28494, 10, -4 }, { 41613, 10, -4 }, { -4539, 10, -4 }, { 16389, 10, -4 }, { -22573, 10, -4 }, { -641, 10, -3 }, { -9801, 10, -4 }, { 6404, 10, -4 }, { -8938, 10, -4 }, { 24153, 10, -4 }, { 10489, 10, -4 }, { -2018, 10, -3 }, { 398, 10, -3 }, { 36915, 10, -4 }, { 26907, 10, -4 }, { -7572, 10, -4 }, { -36494, 10, -4 } }, y { { -2198, 10, -4 }, { 17184, 10, -4 }, { 4942, 10, -4 }, { -39313, 10, -4 }, { 7376, 10, -4 }, { 18868, 10, -4 }, { -21662, 10, -4 }, { -40398, 10, -4 }, { 2936, 10, -4 }, { 8241, 10, -4 }, { -2273, 10, -4 }, { 14173, 10, -4 }, { 17626, 10, -4 }, { -8127, 10, -4 }, { 8233, 10, -4 }, { -6563, 10, -4 }, { -2478, 10, -4 }, { 1787, 10, -3 }, { 19519, 10, -4 }, { 31211, 10, -4 }, { 32003, 10, -4 }, { -16876, 10, -4 }, { -8656, 10, -4 }, { 18871, 10, -4 }, { -22967, 10, -4 }, { -18838, 10, -4 }, { 29266, 10, -4 }, { 7879, 10, -4 }, { 28667, 10, -4 }, { 7281, 10, -4 }, { 17675, 10, -4 }, { -32214, 10, -4 }, { 17051, 10, -4 }, { -35071, 10, -4 }, { 11152, 10, -4 }, { 22349, 10, -4 }, { -40848, 10, -4 }, { -31955, 10, -4 }, { 1055, 10, -3 }, { 21747, 10, -4 }, { 15848, 10, -4 }, { -43288, 10, -4 }, { -34793, 10, -4 }, { 11349, 10, -4 }, { 16244, 10, -4 }, { -1186, 10, -3 }, { -427, 10, -3 }, { 22033, 10, -4 }, { 6131, 10, -4 }, { 15145, 10, -4 }, { -1207, 10, -3 }, { -4382, 10, -4 }, { -16488, 10, -4 }, { 20846, 10, -4 }, { 2491, 10, -3 }, { 10885, 10, -4 }, { 28357, 10, -4 }, { 34913, 10, -4 }, { 38693, 10, -4 }, { 30993, 10, -4 }, { 35529, 10, -4 }, { 39586, 10, -4 }, { 31616, 10, -4 }, { -5623, 10, -4 }, { -3082, 10, -3 }, { -23477, 10, -4 }, { -16481, 10, -4 }, { 5537, 10, -4 }, { 37895, 10, -4 }, { -312, 10, -4 }, { 36856, 10, -4 }, { -1372, 10, -4 }, { 6972, 10, -4 }, { 26982, 10, -4 }, { -43381, 10, -4 }, { -27747, 10, -4 }, { 5956, 10, -4 }, { 25872, 10, -4 }, { 1538, 10, -3 }, { -47763, 10, -4 }, { -32626, 10, -4 } }, z { { 19493, 10, -4 }, { 45409, 10, -4 }, { 78427, 10, -4 }, { -3927, 10, -4 }, { 51968, 10, -4 }, { 4008, 10, -4 }, { 4663, 10, -4 }, { -3359, 10, -3 }, { 38447, 10, -4 }, { 26062, 10, -4 }, { 49349, 10, -4 }, { 15632, 10, -4 }, { 61946, 10, -4 }, { 3508, 10, -3 }, { 44321, 10, -4 }, { 23691, 10, -4 }, { 34531, 10, -4 }, { 72599, 10, -4 }, { -7753, 10, -4 }, { 55196, 10, -4 }, { 659, 10, -3 }, { 15413, 10, -4 }, { 3673, 10, -3 }, { -20589, 10, -4 }, { 17707, 10, -4 }, { 28399, 10, -4 }, { -29847, 10, -4 }, { -2322, 10, -3 }, { -41736, 10, -4 }, { -35109, 10, -4 }, { -44367, 10, -4 }, { -4059, 10, -4 }, { -56702, 10, -4 }, { -14304, 10, -4 }, { -68019, 10, -4 }, { -57278, 10, -4 }, { -26439, 10, -4 }, { -11802, 10, -4 }, { -79914, 10, -4 }, { -69171, 10, -4 }, { -80489, 10, -4 }, { -35663, 10, -4 }, { -21682, 10, -4 }, { 42692, 10, -4 }, { 28968, 10, -4 }, { 46419, 10, -4 }, { 58661, 10, -4 }, { 19994, 10, -4 }, { 12418, 10, -4 }, { 66866, 10, -4 }, { 44216, 10, -4 }, { 28829, 10, -4 }, { 2987, 10, -3 }, { 68779, 10, -4 }, { 80547, 10, -4 }, { -8104, 10, -4 }, { -7426, 10, -4 }, { 50811, 10, -4 }, { 6253, 10, -3 }, { 47283, 10, -4 }, { -2098, 10, -4 }, { 9018, 10, -4 }, { 14804, 10, -4 }, { 45079, 10, -4 }, { 117, 10, -2 }, { 30282, 10, -4 }, { 3278, 10, -4 }, { 85297, 10, -4 }, { -27924, 10, -4 }, { -16126, 10, -4 }, { -48845, 10, -4 }, { -37004, 10, -4 }, { -67743, 10, -4 }, { -48548, 10, -4 }, { -28813, 10, -4 }, { -2449, 10, -4 }, { -88727, 10, -4 }, { -69621, 10, -4 }, { -89749, 10, -4 }, { -45286, 10, -4 }, { -20196, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A7123400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 159758, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60899, 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 { "10675989 125 15754772806176195941", "11607047 403 13884632363146850075", "11991303 11 15162530827639517647", "13165054 342 15519731361137157303", "1361 2 14460542346376648044", "13726171 33 16607365106458692353", "14068700 686 15460055337353739676", "15264996 19 15089347359507034663", "15276724 80 15741261203971430809", "15406563 5 15804877572717863801", "15444296 8 15947587675355329751", "15790856 291 15154953951373953380", "15968369 26 15175762359332037967", "16067689 391 16408100618805034922", "16067689 68 14147530898438895411", "16993438 75 15960804985567036775", "17909252 39 14466466488935521154", "19315092 285 12956081766858749430", "20587220 17 13715200572001035524", "20764821 26 15743795591194855998", "20775438 99 15682145828450067546", "21057603 238 16897569015919974258", "23516275 137 15761273406950773782", "25223398 141 15956582847973076409", "354706 132 15308335982878927574", "354706 35 15678483363633462558", "437795 51 16037930185763225167", "45266715 3 15605859439440197666", "86090 222 15100886794285805805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 84152, 10, -2 }, { 1825, 10, -2 }, { 554, 10, -2 }, { 31, 10, -1 }, { 1058, 10, -2 }, { 649, 10, -2 }, { -48, 10, -2 }, { -172, 10, -1 }, { -1065, 10, -2 }, { 521, 10, -2 }, { 171, 10, -2 }, { -42, 10, -2 }, { 95, 10, -2 }, { 355, 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 { 1819312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 26, 34, 45, 25, 55, 28, 75, 5, 17, 9, 10, 58, 59, 66, 7, 87, 44, 76, 36, 84, 82, 71, 19, 67, 12, 11, 39, 8, 88, 53, 22, 18, 46, 4, 30, 62, 56, 64, 83, 23, 74, 63, 61, 86, 20, 38, 68, 48, 41, 72, 37, 35, 29, 24, 40, 43, 32, 2, 80, 52, 65, 77, 81, 73, 16, 50, 78, 6, 79, 15, 51, 3, 21, 49, 42, 54, 69, 31, 60, 47, 57, 33, 27, 85, 70, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 0.28", "11 0.3", "12 0.27", "13 0.3", "15 0.54", "16 0.08", "17 0.09", "18 0.28", "19 0.41", "2 -0.57", "21 0.27", "22 0.12", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "32 0.54", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 0.16", "43 0.16", "5 -0.66", "6 -0.81", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.4", "69 0.15", "7 -0.55", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.62", "80 0.15", "81 0.15" } }, { 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 { 11, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 16 17 22 23 25 26 rings", "6 24 27 28 29 30 31 rings", "6 33 35 36 39 40 41 rings", "6 8 34 37 38 42 43 rings" } } }, count { heavy-atom 43, 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 2 } } }