PC-Compounds ::= { { id { id cid 108065 }, 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 }, element { o, o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 43, 43, 43 }, aid2 { 16, 23, 18, 21, 14, 52, 20, 57, 24, 60, 26, 61, 27, 62, 32, 65, 39, 66, 40, 67, 42, 43, 41, 68, 14, 15, 17, 44, 16, 45, 18, 24, 25, 46, 23, 27, 19, 22, 26, 21, 22, 47, 29, 48, 49, 50, 30, 28, 33, 34, 28, 31, 51, 35, 36, 32, 53, 32, 54, 37, 55, 38, 56, 40, 58, 39, 59, 41, 63, 41, 64, 42, 42, 69, 70, 71 }, order { 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, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 17, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 25, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 21, bottom 22, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 29, below 48, parity any, 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 }, conformers { { x { { 36572, 10, -4 }, { -15286, 10, -4 }, { 9603, 10, -4 }, { -36002, 10, -4 }, { 29638, 10, -4 }, { -1587, 10, -4 }, { 6434, 10, -4 }, { 49196, 10, -4 }, { -47372, 10, -4 }, { -63743, 10, -4 }, { -64741, 10, -4 }, { 4303, 10, -3 }, { 10236, 10, -4 }, { 13942, 10, -4 }, { 69, 10, -2 }, { 29072, 10, -4 }, { 20854, 10, -4 }, { -6077, 10, -4 }, { -9191, 10, -4 }, { -33216, 10, -4 }, { -27377, 10, -4 }, { -23148, 10, -4 }, { 33144, 10, -4 }, { 16907, 10, -4 }, { 3281, 10, -3 }, { 973, 10, -4 }, { 18302, 10, -4 }, { 13958, 10, -4 }, { -37374, 10, -4 }, { 42589, 10, -4 }, { 2781, 10, -3 }, { 39944, 10, -4 }, { 32991, 10, -4 }, { 36051, 10, -4 }, { -46083, 10, -4 }, { -37832, 10, -4 }, { 36428, 10, -4 }, { 39487, 10, -4 }, { -47022, 10, -4 }, { -55273, 10, -4 }, { 39675, 10, -4 }, { -55745, 10, -4 }, { -59474, 10, -4 }, { 1278, 10, -4 }, { 845, 10, -3 }, { 32368, 10, -4 }, { -42664, 10, -4 }, { -24723, 10, -4 }, { -23253, 10, -4 }, { -25909, 10, -4 }, { 21777, 10, -4 }, { 1465, 10, -3 }, { 5205, 10, -3 }, { 25654, 10, -4 }, { 30455, 10, -4 }, { 35891, 10, -4 }, { -39866, 10, -4 }, { -45721, 10, -4 }, { -31131, 10, -4 }, { 3517, 10, -3 }, { 6607, 10, -4 }, { -185, 10, -4 }, { 36551, 10, -4 }, { 41978, 10, -4 }, { 45707, 10, -4 }, { -40618, 10, -4 }, { -61979, 10, -4 }, { 44972, 10, -4 }, { -5944, 10, -3 }, { -66082, 10, -4 }, { -49416, 10, -4 } }, y { { -5669, 10, -4 }, { 7157, 10, -4 }, { -16613, 10, -4 }, { 26813, 10, -4 }, { 22219, 10, -4 }, { 37171, 10, -4 }, { 31532, 10, -4 }, { 29841, 10, -4 }, { -172, 10, -3 }, { -27608, 10, -4 }, { -20856, 10, -4 }, { -62043, 10, -4 }, { 6558, 10, -4 }, { -7935, 10, -4 }, { 14712, 10, -4 }, { -9394, 10, -4 }, { 12779, 10, -4 }, { 14706, 10, -4 }, { 22395, 10, -4 }, { 17004, 10, -4 }, { 4385, 10, -4 }, { 22713, 10, -4 }, { 6427, 10, -4 }, { 22151, 10, -4 }, { -23503, 10, -4 }, { 29752, 10, -4 }, { 25013, 10, -4 }, { 29635, 10, -4 }, { -2372, 10, -4 }, { 12121, 10, -4 }, { 30751, 10, -4 }, { 24296, 10, -4 }, { -26923, 10, -4 }, { -32994, 10, -4 }, { -12002, 10, -4 }, { 1062, 10, -4 }, { -39883, 10, -4 }, { -45956, 10, -4 }, { -5152, 10, -4 }, { -18217, 10, -4 }, { -494, 10, -2 }, { -14791, 10, -4 }, { -28162, 10, -4 }, { 591, 10, -3 }, { -11179, 10, -4 }, { -2803, 10, -4 }, { 14803, 10, -4 }, { -2873, 10, -4 }, { 16685, 10, -4 }, { 33012, 10, -4 }, { 35401, 10, -4 }, { -14384, 10, -4 }, { 707, 10, -3 }, { 40226, 10, -4 }, { -19605, 10, -4 }, { -30568, 10, -4 }, { 34537, 10, -4 }, { -14643, 10, -4 }, { 8622, 10, -4 }, { 27921, 10, -4 }, { 4154, 10, -3 }, { 2585, 10, -3 }, { -42507, 10, -4 }, { -53282, 10, -4 }, { 38239, 10, -4 }, { 5069, 10, -4 }, { -28674, 10, -4 }, { -67285, 10, -4 }, { -21897, 10, -4 }, { -36682, 10, -4 }, { -3202, 10, -3 } }, z { { -10286, 10, -4 }, { 6182, 10, -4 }, { -11393, 10, -4 }, { 9919, 10, -4 }, { 9151, 10, -4 }, { 41664, 10, -4 }, { -18184, 10, -4 }, { -3887, 10, -3 }, { -30908, 10, -4 }, { 5911, 10, -4 }, { -20927, 10, -4 }, { 1699, 10, -3 }, { -4611, 10, -4 }, { -847, 10, -4 }, { 7794, 10, -4 }, { 1356, 10, -4 }, { -13486, 10, -4 }, { 12978, 10, -4 }, { 24262, 10, -4 }, { 19919, 10, -4 }, { 13431, 10, -4 }, { 29885, 10, -4 }, { -15738, 10, -4 }, { 14025, 10, -4 }, { 5543, 10, -4 }, { 30506, 10, -4 }, { -19905, 10, -4 }, { 25399, 10, -4 }, { 4231, 10, -4 }, { -24329, 10, -4 }, { -2835, 10, -3 }, { -3057, 10, -3 }, { 1905, 10, -3 }, { -4132, 10, -4 }, { 93, 10, -2 }, { -9273, 10, -4 }, { 22899, 10, -4 }, { -286, 10, -4 }, { -17728, 10, -4 }, { 846, 10, -4 }, { 1323, 10, -3 }, { -12668, 10, -4 }, { -31979, 10, -4 }, { -10955, 10, -4 }, { 8075, 10, -4 }, { 9481, 10, -4 }, { 25026, 10, -4 }, { 2126, 10, -3 }, { 39047, 10, -4 }, { 32432, 10, -4 }, { 30284, 10, -4 }, { -19396, 10, -4 }, { -26133, 10, -4 }, { -33228, 10, -4 }, { 26673, 10, -4 }, { -14721, 10, -4 }, { 14385, 10, -4 }, { 19841, 10, -4 }, { -13291, 10, -4 }, { 14759, 10, -4 }, { 44552, 10, -4 }, { -13981, 10, -4 }, { 33442, 10, -4 }, { -7915, 10, -4 }, { -42321, 10, -4 }, { -32606, 10, -4 }, { 15417, 10, -4 }, { 903, 10, -3 }, { -40943, 10, -4 }, { -33839, 10, -4 }, { -29978, 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 "0001A62100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype 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}, { -75, 10, -2 }, { 139, 10, -1 }, { -827, 10, -2 }, { -94, 10, -1 }, { 313, 10, -2 }, { -59, 10, -2 }, { -39, 10, -1 }, { -86, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1827784, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 424, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 4, 14, 20, 5, 26, 25, 18, 8, 22, 6, 3, 24, 23, 21, 16, 15, 1, 12, 10, 19, 27, 13, 9, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { 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software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 1 13 14 16 17 23 rings", "6 15 18 19 24 26 28 rings", "6 17 23 27 30 31 32 rings", "6 2 18 19 20 21 22 rings", "6 25 33 34 37 38 41 rings", "6 29 35 36 39 40 42 rings" } } }, count { heavy-atom 43, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 810 } } }