PC-Compounds ::= { { id { id cid 49789823 }, 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 }, element { o, o, n, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 22, 29, 8, 9, 11, 9, 14, 19, 22, 46, 20, 26, 27, 12, 29, 48, 10, 14, 12, 16, 18, 13, 35, 15, 15, 24, 36, 37, 17, 38, 21, 22, 23, 39, 20, 40, 41, 42, 43, 23, 44, 45, 25, 47, 28, 49, 50, 51, 52, 53, 54, 55, 30, 31, 56, 32, 57, 33, 58, 34, 59, 34, 60, 61 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 24, ltop 13, lbottom 47, right 25, rtop 49, rbottom 28, parity opposite, 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 }, conformers { { x { { 33947, 10, -4 }, { -72, 10, -1 }, { -25585, 10, -4 }, { -44493, 10, -4 }, { 2608, 10, -3 }, { 59638, 10, -4 }, { -55507, 10, -4 }, { -23535, 10, -4 }, { -38515, 10, -4 }, { -1134, 10, -3 }, { -16906, 10, -4 }, { -42873, 10, -4 }, { -20886, 10, -4 }, { -35272, 10, -4 }, { -34516, 10, -4 }, { 641, 10, -4 }, { 12419, 10, -4 }, { -11545, 10, -4 }, { 37757, 10, -4 }, { 47833, 10, -4 }, { 12215, 10, -4 }, { 24914, 10, -4 }, { 233, 10, -4 }, { -11853, 10, -4 }, { 1392, 10, -4 }, { 5708, 10, -3 }, { 71126, 10, -4 }, { 10982, 10, -4 }, { -6084, 10, -3 }, { 6607, 10, -4 }, { 2444, 10, -3 }, { 1569, 10, -3 }, { 33524, 10, -4 }, { 29148, 10, -4 }, { -7273, 10, -4 }, { -37607, 10, -4 }, { -36906, 10, -4 }, { 5, 10, -2 }, { -20783, 10, -4 }, { 42245, 10, -4 }, { 341, 10, -2 }, { 43271, 10, -4 }, { 5062, 10, -3 }, { 21291, 10, -4 }, { 78, 10, -4 }, { 18745, 10, -4 }, { -16544, 10, -4 }, { -61315, 10, -4 }, { 6165, 10, -4 }, { 54365, 10, -4 }, { 65996, 10, -4 }, { 4912, 10, -3 }, { 80053, 10, -4 }, { 69338, 10, -4 }, { 73507, 10, -4 }, { -54218, 10, -4 }, { -3722, 10, -4 }, { 28035, 10, -4 }, { 12299, 10, -4 }, { 44003, 10, -4 }, { 36222, 10, -4 } }, y { { 38967, 10, -4 }, { -22652, 10, -4 }, { 9165, 10, -4 }, { 19296, 10, -4 }, { 18738, 10, -4 }, { 4525, 10, -4 }, { -7607, 10, -4 }, { 22624, 10, -4 }, { 7625, 10, -4 }, { 28602, 10, -4 }, { -144, 10, -3 }, { -5714, 10, -4 }, { -14124, 10, -4 }, { 28604, 10, -4 }, { -16027, 10, -4 }, { 26667, 10, -4 }, { 32431, 10, -4 }, { 36301, 10, -4 }, { 15443, 10, -4 }, { 7494, 10, -4 }, { 40132, 10, -4 }, { 30436, 10, -4 }, { 42065, 10, -4 }, { -25102, 10, -4 }, { -23516, 10, -4 }, { -6748, 10, -4 }, { 1639, 10, -4 }, { -34368, 10, -4 }, { -19999, 10, -4 }, { -46244, 10, -4 }, { -32762, 10, -4 }, { -56513, 10, -4 }, { -43031, 10, -4 }, { -54907, 10, -4 }, { 1217, 10, -4 }, { 39157, 10, -4 }, { -26456, 10, -4 }, { 20989, 10, -4 }, { 37892, 10, -4 }, { 24725, 10, -4 }, { 9763, 10, -4 }, { -1586, 10, -4 }, { 13685, 10, -4 }, { 44672, 10, -4 }, { 48046, 10, -4 }, { 11734, 10, -4 }, { -34845, 10, -4 }, { 583, 10, -4 }, { -13884, 10, -4 }, { -15866, 10, -4 }, { -892, 10, -3 }, { -4494, 10, -4 }, { -363, 10, -4 }, { -7002, 10, -4 }, { 10285, 10, -4 }, { -28486, 10, -4 }, { -47865, 10, -4 }, { -23586, 10, -4 }, { -65744, 10, -4 }, { -4178, 10, -3 }, { -62898, 10, -4 } }, z { { 1022, 10, -4 }, { 18173, 10, -4 }, { -1116, 10, -4 }, { 5162, 10, -4 }, { 9182, 10, -4 }, { 16872, 10, -4 }, { 11065, 10, -4 }, { -2797, 10, -4 }, { 3761, 10, -4 }, { -7705, 10, -4 }, { -3591, 10, -4 }, { 6283, 10, -4 }, { -1251, 10, -4 }, { 1122, 10, -4 }, { 3909, 10, -4 }, { -83, 10, -3 }, { -5584, 10, -4 }, { -19335, 10, -4 }, { 17036, 10, -4 }, { 8862, 10, -4 }, { -17214, 10, -4 }, { 1584, 10, -4 }, { -24089, 10, -4 }, { -3829, 10, -4 }, { -4718, 10, -4 }, { 25859, 10, -4 }, { 8264, 10, -4 }, { -7425, 10, -4 }, { 13881, 10, -4 }, { -13291, 10, -4 }, { -413, 10, -3 }, { -15862, 10, -4 }, { -6702, 10, -4 }, { -12566, 10, -4 }, { -7726, 10, -4 }, { 1268, 10, -4 }, { 552, 10, -3 }, { 8442, 10, -4 }, { -24847, 10, -4 }, { 20758, 10, -4 }, { 25643, 10, -4 }, { 4698, 10, -4 }, { 223, 10, -4 }, { -21106, 10, -4 }, { -33154, 10, -4 }, { 8886, 10, -4 }, { -4785, 10, -4 }, { 12642, 10, -4 }, { -315, 10, -3 }, { 20411, 10, -4 }, { 31857, 10, -4 }, { 33021, 10, -4 }, { 14294, 10, -4 }, { 1761, 10, -4 }, { 1966, 10, -4 }, { 12025, 10, -4 }, { -16225, 10, -4 }, { 463, 10, -4 }, { -20474, 10, -4 }, { -4135, 10, -4 }, { -14577, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BB7F0000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 980675, 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 { 5086, 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 { "10939801 23 18264485269222342024", "10940486 97 18049719926321486900", "11445158 3 17970062451407403389", "11763389 116 18198046003566595262", "12788726 201 16754387630584450687", "13561361 72 18264480677706571330", "14415360 78 17185030562265070812", "14647877 51 17909260287784561186", "14747282 125 18130794413197542926", "15064986 96 18264208007334424305", "15444296 8 16588010299641147126", "15721738 15 15962274204207171830", "21133410 221 17475756929297072818", "21344244 246 18196912424068259197", "22223350 30 18051147895003518469", "22956985 138 18336564762992336095", "229767 44 18339911736410852728", "4017518 198 18341045332788638676", "437795 96 18050834534400566390", "4461854 278 18268156525045470810", "5265222 85 18340768243464380912", "9961470 85 17837771127814727072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66306, 10, -2 }, { 1276, 10, -2 }, { 883, 10, -2 }, { 187, 10, -2 }, { 68, 10, -2 }, { 603, 10, -2 }, { -1, 10, -1 }, { 445, 10, -2 }, { -1125, 10, -2 }, { 595, 10, -2 }, { 627, 10, -2 }, { 115, 10, -2 }, { -39, 10, -2 }, { 455, 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 { 1437141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 364, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 13, 39, 28, 73, 41, 4, 40, 64, 6, 21, 32, 56, 19, 71, 38, 14, 60, 23, 63, 9, 47, 68, 66, 29, 36, 5, 44, 70, 12, 59, 26, 50, 3, 51, 55, 43, 65, 8, 25, 24, 57, 37, 52, 31, 45, 61, 67, 35, 58, 17, 15, 27, 46, 33, 18, 20, 16, 42, 22, 53, 62, 48, 72, 7, 11, 30, 54, 69, 10, 34, 49, 1, 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 { "50", "1 -0.57", "10 0.05", "11 -0.18", "12 0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 0.3", "2 -0.57", "20 0.27", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.18", "26 0.27", "27 0.27", "28 0.03", "29 0.57", "3 0.33", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.37", "49 0.15", "5 -0.73", "56 0.06", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 -0.54", "8 -0.2", "9 0.14" } }, { 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 { 1, 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 5 donor", "1 6 cation", "1 7 donor", "3 3 4 9 cation", "5 3 4 8 9 14 rings", "6 10 16 17 18 21 23 rings", "6 28 30 31 32 33 34 rings", "6 3 9 11 12 13 15 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }