PC-Compounds ::= { { id { id cid 46883034 }, 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 }, element { cl, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 16, 19, 45, 19, 10, 13, 16, 16, 22, 43, 18, 21, 9, 10, 11, 14, 12, 28, 29, 30, 31, 15, 32, 33, 13, 34, 35, 36, 37, 17, 18, 19, 38, 39, 20, 40, 41, 21, 42, 44, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49 }, order { single, double, single, single, double, 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, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 14, 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 }, conformers { { x { { 64359, 10, -4 }, { 18904, 10, -4 }, { -60228, 10, -4 }, { -5172, 10, -3 }, { -1766, 10, -4 }, { 17445, 10, -4 }, { -4578, 10, -4 }, { -20173, 10, -4 }, { -27253, 10, -4 }, { -1115, 10, -3 }, { -312, 10, -2 }, { -17567, 10, -4 }, { -8394, 10, -4 }, { -12131, 10, -4 }, { -40546, 10, -4 }, { 12147, 10, -4 }, { -5348, 10, -4 }, { -11438, 10, -4 }, { -51259, 10, -4 }, { 1819, 10, -4 }, { 1889, 10, -4 }, { 28657, 10, -4 }, { 32691, 10, -4 }, { 35666, 10, -4 }, { 4373, 10, -3 }, { 46705, 10, -4 }, { 50737, 10, -4 }, { -34286, 10, -4 }, { -33282, 10, -4 }, { -5986, 10, -4 }, { -17276, 10, -4 }, { -37082, 10, -4 }, { -26796, 10, -4 }, { -11406, 10, -4 }, { -23337, 10, -4 }, { -111, 10, -3 }, { -14164, 10, -4 }, { -45774, 10, -4 }, { -35209, 10, -4 }, { -5454, 10, -4 }, { -16759, 10, -4 }, { 7203, 10, -4 }, { 12776, 10, -4 }, { 734, 10, -3 }, { -67053, 10, -4 }, { 2731, 10, -3 }, { 32872, 10, -4 }, { 46756, 10, -4 }, { 52037, 10, -4 } }, y { { -22446, 10, -4 }, { 28753, 10, -4 }, { -21651, 10, -4 }, { -15547, 10, -4 }, { 23764, 10, -4 }, { 11683, 10, -4 }, { -12328, 10, -4 }, { 7164, 10, -4 }, { 17884, 10, -4 }, { 1495, 10, -3 }, { -241, 10, -4 }, { 2792, 10, -3 }, { 34203, 10, -4 }, { -3509, 10, -4 }, { -8115, 10, -4 }, { 21845, 10, -4 }, { -13625, 10, -4 }, { -3305, 10, -4 }, { -15279, 10, -4 }, { -23095, 10, -4 }, { -22014, 10, -4 }, { 3528, 10, -4 }, { -6272, 10, -4 }, { 53, 10, -2 }, { -14303, 10, -4 }, { -2732, 10, -4 }, { -12532, 10, -4 }, { 23622, 10, -4 }, { 1338, 10, -3 }, { 8063, 10, -4 }, { 2142, 10, -3 }, { 6995, 10, -4 }, { -6972, 10, -4 }, { 23318, 10, -4 }, { 3581, 10, -3 }, { 40744, 10, -4 }, { 40402, 10, -4 }, { -1506, 10, -4 }, { -15798, 10, -4 }, { -14335, 10, -4 }, { 3769, 10, -4 }, { -31052, 10, -4 }, { 9514, 10, -4 }, { -29141, 10, -4 }, { -26357, 10, -4 }, { -776, 10, -3 }, { 12515, 10, -4 }, { -21903, 10, -4 }, { -1293, 10, -4 } }, z { { 876, 10, -4 }, { 4314, 10, -4 }, { -677, 10, -4 }, { -20834, 10, -4 }, { -4782, 10, -4 }, { -11281, 10, -4 }, { 27061, 10, -4 }, { -1879, 10, -4 }, { 703, 10, -3 }, { -11958, 10, -4 }, { -98, 10, -2 }, { 13451, 10, -4 }, { 3025, 10, -4 }, { 5856, 10, -4 }, { -761, 10, -4 }, { -336, 10, -3 }, { -851, 10, -4 }, { 19693, 10, -4 }, { -8601, 10, -4 }, { 6382, 10, -4 }, { 20195, 10, -4 }, { -8376, 10, -4 }, { -17447, 10, -4 }, { 3552, 10, -4 }, { -14586, 10, -4 }, { 6414, 10, -4 }, { -2655, 10, -4 }, { 828, 10, -4 }, { 14986, 10, -4 }, { -18652, 10, -4 }, { -18375, 10, -4 }, { -15619, 10, -4 }, { -17276, 10, -4 }, { 21211, 10, -4 }, { 18416, 10, -4 }, { 7915, 10, -4 }, { -3939, 10, -4 }, { 6213, 10, -4 }, { 4913, 10, -4 }, { -11684, 10, -4 }, { 25897, 10, -4 }, { 1364, 10, -4 }, { -20022, 10, -4 }, { 26294, 10, -4 }, { -592, 10, -3 }, { -26773, 10, -4 }, { 11125, 10, -4 }, { -21743, 10, -4 }, { 15778, 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 "02CB60DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790346, 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 { 4573, 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 { "10693767 8 18198325455255208879", "10906281 52 17904769126003386441", "11513181 2 17903916661153056210", "1200032 147 15648722706933238237", "12035759 4 18337102376843786437", "12166972 35 17967816054694309142", "12363563 72 18411430500878966300", "12403260 363 18411140208434532534", "12422481 6 17559421118337854875", "13583140 156 15769202835596571544", "15209289 33 18263938635295530072", "15420108 30 17691695489485501001", "16752209 62 17822289050860125452", "17349148 13 18114190708968708286", "20775438 99 17834657671635822231", "20832881 197 18409731794216574173", "21781051 124 16805891800957209019", "22393880 68 18115288073782697759", "23536364 44 18335127675545823205", "23559900 14 17896323682721445716", "3633792 109 17676483939250643694", "463206 1 18340767164684031815", "484989 97 17604441828443938451", "57527585 103 17389138635178060307", "58260988 393 15913337874748071490", "6669772 16 17972584756661401066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52497, 10, -2 }, { 1108, 10, -2 }, { 344, 10, -2 }, { 18, 10, -1 }, { 568, 10, -2 }, { 202, 10, -2 }, { 53, 10, -2 }, { -965, 10, -2 }, { -399, 10, -2 }, { -16, 10, -1 }, { 61, 10, -2 }, { -54, 10, -2 }, { -75, 10, -2 }, { -96, 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 { 110606, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2928, 10, -1 } } } } }, 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 { 1, 43, 98, 20, 111, 72, 30, 75, 91, 66, 25, 97, 76, 109, 64, 55, 77, 18, 90, 54, 94, 101, 40, 8, 28, 69, 39, 74, 102, 99, 46, 108, 15, 41, 34, 61, 48, 84, 33, 68, 27, 35, 96, 29, 100, 13, 80, 103, 88, 106, 89, 81, 56, 59, 57, 110, 23, 17, 71, 105, 14, 104, 112, 50, 53, 82, 24, 31, 37, 22, 83, 62, 5, 58, 73, 10, 67, 95, 63, 49, 26, 87, 12, 6, 78, 44, 92, 7, 93, 38, 9, 60, 51, 70, 4, 52, 79, 65, 86, 107, 85, 36, 47, 16, 45, 32, 3, 42, 11, 21, 2, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.3", "13 0.3", "14 -0.14", "15 0.06", "16 0.69", "17 -0.15", "18 0.16", "19 0.66", "2 -0.57", "20 -0.15", "21 0.16", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "3 -0.65", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.5", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.55", "7 -0.62", "8 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 { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "3 3 4 19 anion", "6 22 23 24 25 26 27 rings", "6 5 8 9 10 12 13 rings", "6 7 14 17 18 20 21 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }