PC-Compound ::= { id { id cid 13457798 }, 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 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 13, 26, 21, 5, 6, 7, 15, 17, 22, 8, 38, 39, 9, 40, 41, 10, 42, 43, 11, 44, 45, 12, 46, 47, 13, 48, 49, 18, 50, 51, 19, 52, 53, 54, 55, 15, 16, 20, 21, 17, 24, 23, 56, 57, 58, 59, 60, 61, 29, 30, 25, 27, 62, 28, 63, 64, 65, 66, 31, 32, 33, 34, 28, 67, 68, 35, 69, 36, 70, 33, 71, 34, 72, 73, 74, 37, 75, 37, 76, 77 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -25706, 10, -4 }, { 30867, 10, -4 }, { -47373, 10, -4 }, { 44929, 10, -4 }, { -47143, 10, -4 }, { -56442, 10, -4 }, { -51308, 10, -4 }, { -34545, 10, -4 }, { -49592, 10, -4 }, { -46906, 10, -4 }, { -33998, 10, -4 }, { -58824, 10, -4 }, { -31778, 10, -4 }, { 28643, 10, -4 }, { 32698, 10, -4 }, { 38696, 10, -4 }, { 48652, 10, -4 }, { -21664, 10, -4 }, { -52208, 10, -4 }, { 16249, 10, -4 }, { 25739, 10, -4 }, { 528, 10, -2 }, { 61126, 10, -4 }, { 38559, 10, -4 }, { 12055, 10, -4 }, { -13327, 10, -4 }, { 64546, 10, -4 }, { 68744, 10, -4 }, { 4693, 10, -4 }, { 15772, 10, -4 }, { 808, 10, -3 }, { 3339, 10, -4 }, { -461, 10, -3 }, { -9353, 10, -4 }, { -7337, 10, -4 }, { 374, 10, -3 }, { -7813, 10, -4 }, { -5615, 10, -3 }, { -46981, 10, -4 }, { -65791, 10, -4 }, { -59368, 10, -4 }, { -46967, 10, -4 }, { -6218, 10, -3 }, { -25639, 10, -4 }, { -34267, 10, -4 }, { -40448, 10, -4 }, { -46553, 10, -4 }, { -50075, 10, -4 }, { -51748, 10, -4 }, { -4295, 10, -3 }, { -33946, 10, -4 }, { -68097, 10, -4 }, { -61578, 10, -4 }, { -28559, 10, -4 }, { -29027, 10, -4 }, { -12491, 10, -4 }, { -21302, 10, -4 }, { -21802, 10, -4 }, { -43036, 10, -4 }, { -58972, 10, -4 }, { -49658, 10, -4 }, { 492, 10, -2 }, { 64429, 10, -4 }, { 43599, 10, -4 }, { 4366, 10, -3 }, { 28348, 10, -4 }, { 70985, 10, -4 }, { 78272, 10, -4 }, { 4906, 10, -4 }, { 24686, 10, -4 }, { 14768, 10, -4 }, { 6221, 10, -4 }, { -7185, 10, -4 }, { -16086, 10, -4 }, { -16319, 10, -4 }, { 3363, 10, -4 }, { -1717, 10, -3 } }, y { { 29214, 10, -4 }, { 20566, 10, -4 }, { 283, 10, -3 }, { 2903, 10, -4 }, { -866, 10, -4 }, { -597, 10, -3 }, { 16776, 10, -4 }, { 4589, 10, -4 }, { -19276, 10, -4 }, { 21984, 10, -4 }, { 653, 10, -4 }, { -28545, 10, -4 }, { 21335, 10, -4 }, { -10997, 10, -4 }, { 2175, 10, -4 }, { -18639, 10, -4 }, { -9924, 10, -4 }, { 6343, 10, -4 }, { -41947, 10, -4 }, { -15389, 10, -4 }, { 13527, 10, -4 }, { 14172, 10, -4 }, { -11389, 10, -4 }, { -33266, 10, -4 }, { 177, 10, -2 }, { 25434, 10, -4 }, { 1274, 10, -3 }, { -525, 10, -4 }, { -15904, 10, -4 }, { -19129, 10, -4 }, { 15191, 10, -4 }, { 24079, 10, -4 }, { 19058, 10, -4 }, { 27946, 10, -4 }, { -20162, 10, -4 }, { -23385, 10, -4 }, { -23901, 10, -4 }, { 2698, 10, -4 }, { -1174, 10, -3 }, { -7591, 10, -4 }, { -1633, 10, -4 }, { 23304, 10, -4 }, { 17941, 10, -4 }, { 893, 10, -4 }, { 15508, 10, -4 }, { -17461, 10, -4 }, { -24427, 10, -4 }, { 32468, 10, -4 }, { 16727, 10, -4 }, { 4303, 10, -4 }, { -10263, 10, -4 }, { -30233, 10, -4 }, { -23839, 10, -4 }, { 10851, 10, -4 }, { 25549, 10, -4 }, { 2979, 10, -4 }, { 3133, 10, -4 }, { 17289, 10, -4 }, { -40652, 10, -4 }, { -48399, 10, -4 }, { -47087, 10, -4 }, { 23837, 10, -4 }, { -21211, 10, -4 }, { -38366, 10, -4 }, { -35976, 10, -4 }, { -37153, 10, -4 }, { 21195, 10, -4 }, { -1416, 10, -4 }, { -13294, 10, -4 }, { -18783, 10, -4 }, { 10444, 10, -4 }, { 26061, 10, -4 }, { 17206, 10, -4 }, { 32931, 10, -4 }, { -2063, 10, -3 }, { -26296, 10, -4 }, { -27256, 10, -4 } }, z { { 9948, 10, -4 }, { -16468, 10, -4 }, { 3321, 10, -4 }, { 4139, 10, -4 }, { -10843, 10, -4 }, { 10715, 10, -4 }, { 4926, 10, -4 }, { -17546, 10, -4 }, { 13787, 10, -4 }, { 18569, 10, -4 }, { -32312, 10, -4 }, { 21702, 10, -4 }, { 20179, 10, -4 }, { -224, 10, -3 }, { -2132, 10, -4 }, { 4172, 10, -4 }, { 8038, 10, -4 }, { -39144, 10, -4 }, { 24495, 10, -4 }, { -8042, 10, -4 }, { -7511, 10, -4 }, { 6528, 10, -4 }, { 14772, 10, -4 }, { 6338, 10, -4 }, { -2867, 10, -4 }, { 5746, 10, -4 }, { 12879, 10, -4 }, { 17094, 10, -4 }, { -245, 10, -4 }, { -21472, 10, -4 }, { 10266, 10, -4 }, { -11695, 10, -4 }, { 14571, 10, -4 }, { -7388, 10, -4 }, { -5876, 10, -4 }, { -27103, 10, -4 }, { -19304, 10, -4 }, { -16019, 10, -4 }, { -12157, 10, -4 }, { 5182, 10, -4 }, { 20336, 10, -4 }, { -2712, 10, -4 }, { 3871, 10, -4 }, { -12373, 10, -4 }, { -17039, 10, -4 }, { 19582, 10, -4 }, { 4613, 10, -4 }, { 19284, 10, -4 }, { 26853, 10, -4 }, { -37481, 10, -4 }, { -33268, 10, -4 }, { 16104, 10, -4 }, { 31211, 10, -4 }, { 19867, 10, -4 }, { 2992, 10, -3 }, { -34228, 10, -4 }, { -496, 10, -2 }, { -38964, 10, -4 }, { 30327, 10, -4 }, { 30188, 10, -4 }, { 15172, 10, -4 }, { 3228, 10, -4 }, { 17978, 10, -4 }, { -1936, 10, -4 }, { 15639, 10, -4 }, { 7017, 10, -4 }, { 14972, 10, -4 }, { 22198, 10, -4 }, { 10303, 10, -4 }, { -27691, 10, -4 }, { 17394, 10, -4 }, { -21983, 10, -4 }, { 24957, 10, -4 }, { -14306, 10, -4 }, { 214, 10, -4 }, { -37559, 10, -4 }, { -23674, 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 "00CD598600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 892428, 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 { 50847, 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 { "10169797 241 18126865999177712608", "10939801 23 18197784508266056072", "11578080 2 14129351663685540852", "12422481 6 18057885749144194759", "12788726 201 17488155215463506036", "13782708 43 16298098787865246658", "14040221 299 18333735710895028531", "14068700 675 14418147188080959197", "14394314 77 18059852844783617321", "14840074 17 18060131046488137893", "15484559 13 16109506902415415029", "15968369 153 18060144257728503265", "19319366 153 17328035768120518445", "20511986 3 18128528276408184201", "21796203 349 17986970728434946793", "439807 62 17968949720603954899", "469060 322 17676492717699514174", "581034 39 17131256979134269639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73974, 10, -2 }, { 1496, 10, -2 }, { 418, 10, -2 }, { 299, 10, -2 }, { 486, 10, -2 }, { 167, 10, -2 }, { 227, 10, -2 }, { 418, 10, -2 }, { -1146, 10, -2 }, { -348, 10, -2 }, { -162, 10, -2 }, { -36, 10, -1 }, { 91, 10, -2 }, { 162, 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 { 1571468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 415, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 47, 24, 53, 6, 25, 50, 48, 43, 3, 13, 19, 15, 40, 52, 46, 22, 60, 44, 63, 23, 32, 65, 11, 62, 51, 37, 31, 41, 28, 49, 20, 16, 34, 64, 59, 5, 18, 55, 35, 8, 58, 33, 14, 10, 26, 29, 27, 45, 4, 42, 39, 30, 21, 7, 12, 57, 9, 38, 2, 17, 61, 54, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.36", "13 0.28", "14 -0.05", "15 -0.24", "16 -0.18", "17 -0.2", "2 -0.57", "20 0.05", "21 0.57", "22 -0.18", "23 -0.11", "24 0.18", "25 0.09", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 0.33", "5 0.27", "6 0.27", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.27", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 cation", "5 4 14 15 16 17 rings", "6 20 29 30 35 36 37 rings", "6 25 26 31 32 33 34 rings", "6 4 17 22 23 27 28 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }