PC-Compounds ::= { { id { id cid 5281239 }, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, element { 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, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48, 48 }, aid2 { 7, 8, 12, 65, 17, 26, 36, 24, 86, 36, 8, 9, 13, 10, 14, 11, 15, 16, 12, 49, 50, 12, 51, 52, 53, 17, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 18, 19, 20, 66, 67, 68, 21, 69, 23, 70, 25, 28, 29, 30, 32, 71, 27, 28, 31, 26, 72, 73, 27, 74, 75, 76, 33, 77, 78, 79, 80, 81, 82, 83, 84, 85, 34, 35, 37, 87, 88, 89, 40, 90, 38, 39, 91, 92, 93, 94, 41, 42, 43, 95, 96, 97, 98, 44, 99, 45, 100, 46, 101, 47, 102, 47, 103, 48, 104, 105, 106 }, order { single, single, single, single, double, single, single, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 10, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 28, bottom 27, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 25, bottom 27, below 74, parity clockwise, type tetrahedral }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 69, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 70, right 23, rtop 71, rbottom 32, parity opposite, type planar }, planar { left 32, ltop 23, lbottom 34, right 35, rtop 90, rbottom 40, parity opposite, type planar }, planar { left 39, ltop 37, lbottom 41, right 42, rtop 99, rbottom 44, parity opposite, type planar }, planar { left 40, ltop 35, lbottom 95, right 43, rtop 100, rbottom 45, parity opposite, type planar }, planar { left 44, ltop 42, lbottom 101, right 46, rtop 103, rbottom 47, parity opposite, type planar }, planar { left 45, ltop 43, lbottom 102, right 47, rtop 46, rbottom 48, parity same, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, conformers { { x { { -118737, 10, -4 }, { -136456, 10, -4 }, { -96326, 10, -4 }, { 114814, 10, -4 }, { 107394, 10, -4 }, { 125874, 10, -4 }, { -107968, 10, -4 }, { -121532, 10, -4 }, { -103912, 10, -4 }, { -131438, 10, -4 }, { -113708, 10, -4 }, { -128414, 10, -4 }, { -96998, 10, -4 }, { -123578, 10, -4 }, { -89872, 10, -4 }, { -103123, 10, -4 }, { -90343, 10, -4 }, { -75908, 10, -4 }, { -72642, 10, -4 }, { -67468, 10, -4 }, { -53118, 10, -4 }, { 85436, 10, -4 }, { -45309, 10, -4 }, { 108041, 10, -4 }, { 94016, 10, -4 }, { 107663, 10, -4 }, { 115481, 10, -4 }, { 93659, 10, -4 }, { 73169, 10, -4 }, { 80045, 10, -4 }, { 116376, 10, -4 }, { -30835, 10, -4 }, { 88112, 10, -4 }, { -25997, 10, -4 }, { -23072, 10, -4 }, { 123637, 10, -4 }, { 82686, 10, -4 }, { 130385, 10, -4 }, { 68639, 10, -4 }, { -8656, 10, -4 }, { 65388, 10, -4 }, { 58547, 10, -4 }, { -18, 10, -2 }, { 4431, 10, -3 }, { 12621, 10, -4 }, { 34962, 10, -4 }, { 20494, 10, -4 }, { 15465, 10, -4 }, { -13166, 10, -3 }, { -141564, 10, -4 }, { -111693, 10, -4 }, { -111995, 10, -4 }, { -130894, 10, -4 }, { -100433, 10, -4 }, { -89477, 10, -4 }, { -134286, 10, -4 }, { -119937, 10, -4 }, { -118942, 10, -4 }, { -81975, 10, -4 }, { -86982, 10, -4 }, { -89733, 10, -4 }, { -96139, 10, -4 }, { -112834, 10, -4 }, { -99707, 10, -4 }, { -145759, 10, -4 }, { -72213, 10, -4 }, { -6313, 10, -3 }, { -80348, 10, -4 }, { -71443, 10, -4 }, { -48685, 10, -4 }, { -49798, 10, -4 }, { 95544, 10, -4 }, { 88643, 10, -4 }, { 106134, 10, -4 }, { 117659, 10, -4 }, { 12524, 10, -3 }, { 69268, 10, -4 }, { 75689, 10, -4 }, { 64845, 10, -4 }, { 88001, 10, -4 }, { 74023, 10, -4 }, { 73647, 10, -4 }, { 116965, 10, -4 }, { 112285, 10, -4 }, { 1266, 10, -2 }, { 11647, 10, -3 }, { -31044, 10, -4 }, { -15268, 10, -4 }, { -2815, 10, -3 }, { -27809, 10, -4 }, { 89044, 10, -4 }, { 12294, 10, -3 }, { 137429, 10, -4 }, { 135932, 10, -4 }, { -3254, 10, -4 }, { 59441, 10, -4 }, { 74491, 10, -4 }, { 59968, 10, -4 }, { 61085, 10, -4 }, { -7223, 10, -4 }, { 41302, 10, -4 }, { 1736, 10, -3 }, { 38319, 10, -4 }, { 19838, 10, -4 }, { 463, 10, -3 }, { 18094, 10, -4 } }, y { { -8559, 10, -4 }, { 30367, 10, -4 }, { -298, 10, -4 }, { 29451, 10, -4 }, { -275, 10, -3 }, { 35505, 10, -4 }, { -1367, 10, -4 }, { -2925, 10, -4 }, { 11538, 10, -4 }, { 8217, 10, -4 }, { 23043, 10, -4 }, { 18879, 10, -4 }, { -10553, 10, -4 }, { -13415, 10, -4 }, { 15653, 10, -4 }, { 9444, 10, -4 }, { -6374, 10, -4 }, { -10076, 10, -4 }, { -24686, 10, -4 }, { 253, 10, -4 }, { -652, 10, -4 }, { 6396, 10, -4 }, { 10152, 10, -4 }, { -5321, 10, -4 }, { 17639, 10, -4 }, { 19388, 10, -4 }, { 629, 10, -3 }, { -6606, 10, -4 }, { 4436, 10, -4 }, { 10817, 10, -4 }, { -18146, 10, -4 }, { 9804, 10, -4 }, { -1835, 10, -3 }, { 20114, 10, -4 }, { 1219, 10, -4 }, { 36799, 10, -4 }, { -30066, 10, -4 }, { 46921, 10, -4 }, { -3215, 10, -3 }, { -105, 10, -4 }, { -43229, 10, -4 }, { -24966, 10, -4 }, { -9018, 10, -4 }, { -26087, 10, -4 }, { -10332, 10, -4 }, { -18419, 10, -4 }, { -18883, 10, -4 }, { -28993, 10, -4 }, { 12893, 10, -4 }, { 4325, 10, -4 }, { 26837, 10, -4 }, { 31627, 10, -4 }, { 15239, 10, -4 }, { -20867, 10, -4 }, { -11309, 10, -4 }, { -15477, 10, -4 }, { -9998, 10, -4 }, { -23038, 10, -4 }, { 8585, 10, -4 }, { 251, 10, -2 }, { 17744, 10, -4 }, { 1387, 10, -4 }, { 675, 10, -3 }, { 18535, 10, -4 }, { 27553, 10, -4 }, { -28403, 10, -4 }, { -26957, 10, -4 }, { -30338, 10, -4 }, { 10384, 10, -4 }, { -10558, 10, -4 }, { 20069, 10, -4 }, { 15615, 10, -4 }, { 27217, 10, -4 }, { 22503, 10, -4 }, { 3811, 10, -4 }, { 7859, 10, -4 }, { 14161, 10, -4 }, { -1165, 10, -4 }, { -411, 10, -4 }, { 13394, 10, -4 }, { 2916, 10, -4 }, { 19668, 10, -4 }, { -21212, 10, -4 }, { -26438, 10, -4 }, { -16658, 10, -4 }, { -1562, 10, -4 }, { 18812, 10, -4 }, { 19612, 10, -4 }, { 30215, 10, -4 }, { -5551, 10, -4 }, { -38867, 10, -4 }, { 53708, 10, -4 }, { 52772, 10, -4 }, { 41846, 10, -4 }, { 6416, 10, -4 }, { -39509, 10, -4 }, { -47568, 10, -4 }, { -51333, 10, -4 }, { -17559, 10, -4 }, { -15524, 10, -4 }, { -33624, 10, -4 }, { -3447, 10, -4 }, { -10932, 10, -4 }, { -27129, 10, -4 }, { -28866, 10, -4 }, { -39152, 10, -4 } }, z { { -14315, 10, -4 }, { -956, 10, -3 }, { 18124, 10, -4 }, { -9586, 10, -4 }, { 17902, 10, -4 }, { 9771, 10, -4 }, { -794, 10, -3 }, { -1506, 10, -4 }, { -1485, 10, -3 }, { -1561, 10, -4 }, { -11455, 10, -4 }, { -12089, 10, -4 }, { -3716, 10, -4 }, { 8931, 10, -4 }, { -9944, 10, -4 }, { -30096, 10, -4 }, { 9263, 10, -4 }, { 10935, 10, -4 }, { 10828, 10, -4 }, { 12656, 10, -4 }, { 14427, 10, -4 }, { -2772, 10, -4 }, { 16097, 10, -4 }, { 3826, 10, -4 }, { -9041, 10, -4 }, { -2459, 10, -4 }, { -2991, 10, -4 }, { -1356, 10, -4 }, { -12049, 10, -4 }, { 10995, 10, -4 }, { 2052, 10, -4 }, { 18053, 10, -4 }, { -306, 10, -3 }, { 27909, 10, -4 }, { 11129, 10, -4 }, { -2189, 10, -4 }, { -4735, 10, -4 }, { -10942, 10, -4 }, { -804, 10, -3 }, { 11854, 10, -4 }, { -17786, 10, -4 }, { -2684, 10, -4 }, { 4501, 10, -4 }, { -5152, 10, -4 }, { 5224, 10, -4 }, { 709, 10, -4 }, { -1655, 10, -4 }, { -11656, 10, -4 }, { 8372, 10, -4 }, { -3208, 10, -4 }, { -1332, 10, -4 }, { -18085, 10, -4 }, { -22118, 10, -4 }, { -2362, 10, -4 }, { -11659, 10, -4 }, { 10081, 10, -4 }, { 1866, 10, -3 }, { 6613, 10, -4 }, { -12611, 10, -4 }, { -14753, 10, -4 }, { 779, 10, -4 }, { -3263, 10, -3 }, { -34376, 10, -4 }, { -35172, 10, -4 }, { -9905, 10, -4 }, { 542, 10, -4 }, { 15707, 10, -4 }, { 16184, 10, -4 }, { 12762, 10, -4 }, { 14433, 10, -4 }, { 1627, 10, -3 }, { -19746, 10, -4 }, { -8723, 10, -4 }, { 7942, 10, -4 }, { -13473, 10, -4 }, { 1792, 10, -4 }, { -15322, 10, -4 }, { -21124, 10, -4 }, { -7, 10, -1 }, { 18038, 10, -4 }, { 15632, 10, -4 }, { 10016, 10, -4 }, { -8448, 10, -4 }, { 7944, 10, -4 }, { 5732, 10, -4 }, { 21183, 10, -4 }, { 37552, 10, -4 }, { 29878, 10, -4 }, { 24245, 10, -4 }, { 402, 10, -3 }, { -4529, 10, -4 }, { -15179, 10, -4 }, { -4958, 10, -4 }, { -18874, 10, -4 }, { 18638, 10, -4 }, { -26199, 10, -4 }, { -22083, 10, -4 }, { -12794, 10, -4 }, { 4893, 10, -4 }, { -2275, 10, -4 }, { -1236, 10, -3 }, { 12233, 10, -4 }, { 7886, 10, -4 }, { -21529, 10, -4 }, { -12989, 10, -4 }, { -8498, 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 "005095D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1299295, 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 { 76126, 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 { "11061554 47 17603581899171659757", "11146346 171 10447937157067540426", "11828042 206 18333731291837352197", "12559415 90 18114179731380543696", "131240 100 18335420162781711371", "15061470 23 18114180865056821960", "15065858 18 17968101910522538947", "15219723 13 9223232940498179897", "16728433 110 18408605846949267702", "20105231 36 12319738059579745939", "23528521 120 18408885148313486371", "4760202 70 17988649566594912338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 9526, 10, -1 }, { 7996, 10, -2 }, { 435, 10, -2 }, { 189, 10, -2 }, { 4354, 10, -2 }, { 129, 10, -2 }, { -7, 10, -2 }, { 5239, 10, -2 }, { 2291, 10, -2 }, { -178, 10, -1 }, { 181, 10, -2 }, { 444, 10, -2 }, { 62, 10, -2 }, { 339, 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 { 1958824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5467, 10, -1 } } } } }, 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, 26, 148, 99, 45, 130, 114, 109, 49, 88, 126, 127, 122, 128, 94, 91, 115, 48, 105, 69, 62, 145, 44, 108, 7, 146, 134, 42, 22, 90, 151, 72, 53, 10, 23, 139, 70, 4, 118, 60, 75, 58, 64, 138, 129, 84, 92, 125, 117, 155, 27, 95, 81, 16, 32, 89, 116, 119, 15, 19, 112, 102, 18, 135, 30, 41, 120, 74, 78, 77, 36, 103, 136, 31, 149, 63, 12, 98, 132, 43, 11, 100, 147, 106, 101, 140, 39, 76, 113, 133, 50, 57, 87, 153, 144, 96, 35, 107, 68, 82, 85, 40, 111, 38, 37, 73, 123, 152, 154, 86, 33, 6, 124, 52, 97, 28, 55, 46, 79, 2, 66, 9, 67, 25, 71, 150, 80, 17, 137, 61, 143, 142, 21, 110, 20, 65, 24, 3, 83, 141, 56, 13, 93, 34, 54, 14, 121, 47, 131, 8, 5, 59, 51, 29, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.3", "10 0.09", "100 0.15", "101 0.15", "102 0.15", "103 0.15", "12 0.28", "13 0.16", "14 0.09", "17 0.49", "18 -0.12", "19 0.14", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 0.42", "26 0.28", "28 -0.21", "3 -0.57", "32 -0.14", "33 -0.13", "34 0.14", "35 -0.15", "36 0.66", "37 -0.09", "38 0.06", "39 -0.14", "4 -0.43", "40 -0.15", "41 0.14", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "46 -0.15", "47 -0.14", "48 0.14", "5 -0.68", "6 -0.57", "65 0.4", "69 0.15", "7 -0.04", "70 0.15", "71 0.15", "8 -0.04", "86 0.4", "9 0.09", "90 0.15", "91 0.15", "95 0.15", "99 0.15" } }, { 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 { 14, 10, 0 } }, { 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 { "15", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 34 hydrophobe", "1 41 hydrophobe", "1 48 hydrophobe", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "3 22 29 30 hydrophobe", "3 9 15 16 hydrophobe", "6 22 24 25 26 27 28 rings", "7 1 7 8 9 10 11 12 rings" } } }, count { heavy-atom 48, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }