PC-Compounds ::= { { id { id cid 128563 }, 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 }, element { 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, 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, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 23, 21, 28, 17, 23, 24, 29, 24, 27, 30, 28, 11, 13, 14, 19, 11, 12, 16, 20, 17, 32, 15, 23, 33, 15, 34, 35, 18, 24, 36, 37, 38, 22, 39, 40, 21, 21, 41, 42, 43, 44, 45, 46, 47, 48, 49, 25, 50, 26, 27, 30, 51, 52, 31, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 11, top 13, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 16, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 17, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 15, bottom 23, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 18, bottom 24, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 18, bottom 17, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 16, bottom 25, 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 }, conformers { { x { { 34465, 10, -4 }, { -25235, 10, -4 }, { -4415, 10, -4 }, { 25649, 10, -4 }, { -50698, 10, -4 }, { -4306, 10, -3 }, { 59542, 10, -4 }, { -4004, 10, -4 }, { -18114, 10, -4 }, { 7943, 10, -4 }, { -5744, 10, -4 }, { 10576, 10, -4 }, { -14094, 10, -4 }, { -29325, 10, -4 }, { -931, 10, -4 }, { 19441, 10, -4 }, { -9967, 10, -4 }, { -33327, 10, -4 }, { -23491, 10, -4 }, { 8601, 10, -4 }, { -21414, 10, -4 }, { 33342, 10, -4 }, { 23986, 10, -4 }, { -41643, 10, -4 }, { 43816, 10, -4 }, { 48623, 10, -4 }, { 50713, 10, -4 }, { -15511, 10, -4 }, { -62971, 10, -4 }, { 58207, 10, -4 }, { -20959, 10, -4 }, { -3898, 10, -4 }, { 11317, 10, -4 }, { -21737, 10, -4 }, { -13113, 10, -4 }, { -25394, 10, -4 }, { 1315, 10, -4 }, { -1933, 10, -4 }, { 18507, 10, -4 }, { 18648, 10, -4 }, { -40929, 10, -4 }, { -38121, 10, -4 }, { -18492, 10, -4 }, { -34148, 10, -4 }, { -22112, 10, -4 }, { 18054, 10, -4 }, { 817, 10, -4 }, { 7741, 10, -4 }, { -17865, 10, -4 }, { 3559, 10, -3 }, { 4555, 10, -3 }, { 50567, 10, -4 }, { -68172, 10, -4 }, { -69288, 10, -4 }, { -61031, 10, -4 }, { 6463, 10, -3 }, { -29257, 10, -4 }, { -24231, 10, -4 }, { -13109, 10, -4 } }, y { { 17751, 10, -4 }, { -3122, 10, -3 }, { -19361, 10, -4 }, { 38207, 10, -4 }, { 8274, 10, -4 }, { 24157, 10, -4 }, { -17081, 10, -4 }, { -39464, 10, -4 }, { 11052, 10, -4 }, { 6627, 10, -4 }, { 1451, 10, -4 }, { 20558, 10, -4 }, { 25168, 10, -4 }, { 5202, 10, -4 }, { 30362, 10, -4 }, { -2244, 10, -4 }, { -12779, 10, -4 }, { -9077, 10, -4 }, { 12183, 10, -4 }, { 6981, 10, -4 }, { -18571, 10, -4 }, { 3273, 10, -4 }, { 2633, 10, -3 }, { 13811, 10, -4 }, { -2911, 10, -4 }, { 1909, 10, -4 }, { -14449, 10, -4 }, { -40879, 10, -4 }, { 15485, 10, -4 }, { -7078, 10, -4 }, { -5367, 10, -3 }, { 486, 10, -4 }, { 19528, 10, -4 }, { 32652, 10, -4 }, { 25011, 10, -4 }, { 5024, 10, -4 }, { 40016, 10, -4 }, { 32482, 10, -4 }, { -2999, 10, -4 }, { -12531, 10, -4 }, { -13127, 10, -4 }, { -916, 10, -3 }, { 20069, 10, -4 }, { 14445, 10, -4 }, { 2842, 10, -4 }, { 11113, 10, -4 }, { 13171, 10, -4 }, { -3008, 10, -4 }, { -1982, 10, -3 }, { 776, 10, -4 }, { 10777, 10, -4 }, { -21599, 10, -4 }, { 16107, 10, -4 }, { 10036, 10, -4 }, { 25481, 10, -4 }, { -7752, 10, -4 }, { -57177, 10, -4 }, { -52097, 10, -4 }, { -61286, 10, -4 } }, z { { 4369, 10, -4 }, { 2095, 10, -4 }, { 1401, 10, -3 }, { 7495, 10, -4 }, { -15909, 10, -4 }, { -975, 10, -4 }, { -1073, 10, -3 }, { -1782, 10, -4 }, { 2542, 10, -4 }, { 6965, 10, -4 }, { 129, 10, -3 }, { 795, 10, -4 }, { -2472, 10, -4 }, { -6804, 10, -4 }, { 3363, 10, -4 }, { 1593, 10, -4 }, { 5256, 10, -4 }, { -2877, 10, -4 }, { 17026, 10, -4 }, { 22405, 10, -4 }, { -2958, 10, -4 }, { 5054, 10, -4 }, { 4874, 10, -4 }, { -735, 10, -3 }, { -3413, 10, -4 }, { -15764, 10, -4 }, { -742, 10, -4 }, { 2132, 10, -4 }, { -17384, 10, -4 }, { -19833, 10, -4 }, { 7727, 10, -4 }, { -955, 10, -3 }, { -10148, 10, -4 }, { -181, 10, -4 }, { -1341, 10, -3 }, { -17078, 10, -4 }, { -1355, 10, -4 }, { 14062, 10, -4 }, { -934, 10, -3 }, { 5314, 10, -4 }, { -9678, 10, -4 }, { 7004, 10, -4 }, { 22704, 10, -4 }, { 17702, 10, -4 }, { 22573, 10, -4 }, { 26069, 10, -4 }, { 26831, 10, -4 }, { 26759, 10, -4 }, { -13273, 10, -4 }, { 15504, 10, -4 }, { -21123, 10, -4 }, { 7357, 10, -4 }, { -7778, 10, -4 }, { -2445, 10, -3 }, { -21389, 10, -4 }, { -28491, 10, -4 }, { 1541, 10, -4 }, { 18035, 10, -4 }, { 7681, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software 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{ -1, 10, 0 }, { 796, 10, -2 }, { -344, 10, -2 }, { -124, 10, -2 }, { 16, 10, -2 }, { -26, 10, -2 }, { 212, 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 { 1274221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3189, 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, 6, 7, 2, 8, 5, 4, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "11 0.06", "12 0.06", "14 0.06", "17 0.45", "2 -0.43", "21 0.34", "22 0.46", "23 0.66", "24 0.66", "25 -0.18", "26 -0.15", "27 -0.01", "28 0.66", "29 0.28", "3 -0.57", "30 -0.01", "31 0.06", "4 -0.57", "5 -0.43", "51 0.15", "52 0.15", "56 0.15", "6 -0.57", "7 -0.28", "8 -0.57" } }, { 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 { 66, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 7 25 26 27 30 rings", "6 1 10 12 16 22 23 rings", "6 9 10 11 12 13 15 rings", "6 9 11 14 17 18 21 rings" } } }, count { heavy-atom 31, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }