PC-Compounds ::= { { id { id cid 41165088 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 22, 14, 27, 30, 28, 31, 23, 9, 12, 14, 20, 22, 22, 23, 45, 10, 13, 32, 11, 33, 34, 12, 15, 16, 35, 36, 37, 17, 18, 38, 19, 39, 20, 40, 41, 19, 42, 43, 21, 44, 24, 25, 26, 28, 46, 27, 47, 29, 29, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, double, 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, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 32, 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 }, conformers { { x { { -8016, 10, -4 }, { 26777, 10, -4 }, { -73798, 10, -4 }, { -65318, 10, -4 }, { -21961, 10, -4 }, { 44404, 10, -4 }, { -55, 10, -4 }, { -23281, 10, -4 }, { 50917, 10, -4 }, { 65976, 10, -4 }, { 65893, 10, -4 }, { 53461, 10, -4 }, { 45368, 10, -4 }, { 3181, 10, -3 }, { 76574, 10, -4 }, { 51508, 10, -4 }, { 23977, 10, -4 }, { 74639, 10, -4 }, { 62202, 10, -4 }, { 10829, 10, -4 }, { 8467, 10, -4 }, { -10533, 10, -4 }, { -28361, 10, -4 }, { -42737, 10, -4 }, { -47335, 10, -4 }, { -51629, 10, -4 }, { -6512, 10, -3 }, { -60825, 10, -4 }, { -69716, 10, -4 }, { -68425, 10, -4 }, { -55693, 10, -4 }, { 49223, 10, -4 }, { 71276, 10, -4 }, { 70666, 10, -4 }, { 46699, 10, -4 }, { 50556, 10, -4 }, { 34718, 10, -4 }, { 86248, 10, -4 }, { 42024, 10, -4 }, { 2201, 10, -3 }, { 29739, 10, -4 }, { 82835, 10, -4 }, { 60863, 10, -4 }, { 15384, 10, -4 }, { -29513, 10, -4 }, { -40047, 10, -4 }, { -47909, 10, -4 }, { -80229, 10, -4 }, { -76696, 10, -4 }, { -64539, 10, -4 }, { -61007, 10, -4 }, { -61006, 10, -4 }, { -48056, 10, -4 }, { -51344, 10, -4 } }, y { { 30506, 10, -4 }, { 3459, 10, -4 }, { 14141, 10, -4 }, { -32275, 10, -4 }, { -8276, 10, -4 }, { 2856, 10, -4 }, { 11165, 10, -4 }, { 11093, 10, -4 }, { 6456, 10, -4 }, { 367, 10, -3 }, { -5416, 10, -4 }, { -5287, 10, -4 }, { -2004, 10, -4 }, { 6648, 10, -4 }, { -12627, 10, -4 }, { -12406, 10, -4 }, { 15629, 10, -4 }, { -19925, 10, -4 }, { -19795, 10, -4 }, { 1931, 10, -3 }, { 30281, 10, -4 }, { 16098, 10, -4 }, { -498, 10, -4 }, { -3494, 10, -4 }, { -16641, 10, -4 }, { 6852, 10, -4 }, { 4048, 10, -4 }, { -19445, 10, -4 }, { -91, 10, -2 }, { 27345, 10, -4 }, { -42368, 10, -4 }, { 17048, 10, -4 }, { 12908, 10, -4 }, { -901, 10, -4 }, { -12712, 10, -4 }, { 411, 10, -4 }, { -36, 10, -3 }, { -1255, 10, -3 }, { -12607, 10, -4 }, { 10497, 10, -4 }, { 24706, 10, -4 }, { -25682, 10, -4 }, { -25506, 10, -4 }, { 37936, 10, -4 }, { 1649, 10, -3 }, { -24363, 10, -4 }, { 17016, 10, -4 }, { -11284, 10, -4 }, { 34072, 10, -4 }, { 30565, 10, -4 }, { 28328, 10, -4 }, { -5194, 10, -3 }, { -43113, 10, -4 }, { -40948, 10, -4 } }, z { { 10639, 10, -4 }, { 11837, 10, -4 }, { 5721, 10, -4 }, { -1489, 10, -4 }, { -1153, 10, -3 }, { -3411, 10, -4 }, { -4554, 10, -4 }, { 1841, 10, -4 }, { -16359, 10, -4 }, { -14451, 10, -4 }, { -2572, 10, -4 }, { 3812, 10, -4 }, { -27877, 10, -4 }, { 105, 10, -3 }, { 2533, 10, -4 }, { 15555, 10, -4 }, { -8224, 10, -4 }, { 14255, 10, -4 }, { 20723, 10, -4 }, { -2108, 10, -4 }, { 5907, 10, -4 }, { 1665, 10, -4 }, { -4534, 10, -4 }, { -2219, 10, -4 }, { -2955, 10, -4 }, { 693, 10, -4 }, { 2869, 10, -4 }, { -778, 10, -4 }, { 2132, 10, -4 }, { 6331, 10, -4 }, { -4501, 10, -4 }, { -18564, 10, -4 }, { -11875, 10, -4 }, { -23214, 10, -4 }, { -25956, 10, -4 }, { -37217, 10, -4 }, { -29563, 10, -4 }, { -2375, 10, -4 }, { 2078, 10, -3 }, { -17647, 10, -4 }, { -10293, 10, -4 }, { 18462, 10, -4 }, { 29874, 10, -4 }, { 9131, 10, -4 }, { 7769, 10, -4 }, { -5172, 10, -4 }, { 746, 10, -4 }, { 383, 10, -3 }, { 8828, 10, -4 }, { -3391, 10, -4 }, { 14331, 10, -4 }, { -4685, 10, -4 }, { 3315, 10, -4 }, { -14453, 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 "0274212000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1048029, 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 { 45759, 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 { "10050765 1 18341050821710253185", "10299344 5 18186241718774077573", "10319926 262 18201435909282991417", "10622 236 17534038815027759210", "11963148 33 18410568471010711510", "12144603 126 18261403234633687388", "12166972 35 17894630357747930596", "12592606 108 18409162225924089627", "1361 4 17979635959676135767", "13690498 29 17967523554716196325", "13782708 43 18189331428564320319", "14068700 675 18410012130526265896", "14190465 44 9727048929758074310", "14420673 8 18412262857314895579", "15119646 104 18040719126034740632", "15183329 4 18407761439225008357", "15230672 131 18408601445018836635", "15352257 5 18260265261051451515", "15392192 104 16271357647181099476", "16992752 21 18341339933507548484", "17134984 74 16660361485576250618", "20028762 73 18261387794669564938", "21585483 132 18190161559480359835", "23522609 53 18043277723890017757", "3004659 81 18411709811018417892", "3383291 50 18060420244386324215", "394071 54 14692855791925090532", "397830 11 14907888435803716878", "4098825 35 17096082485254018085", "4107672 100 17749381513181279637", "4169191 19 11887955453979917683", "439807 62 18186238424449791566", "44389302 135 18265041450597897450", "5104073 3 17916873559867236441", "559249 180 18413389843901081653", "5874358 3 17129563899596902639", "6636735 143 16845277359156216547", "6697151 62 18057864987942828917", "6700243 42 18125746508106557164", "7970288 3 18410287025644552074", "96874 4 18259978259000385906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 2581, 10, -2 }, { 355, 10, -2 }, { 154, 10, -2 }, { 307, 10, -2 }, { 133, 10, -2 }, { -42, 10, -2 }, { 1558, 10, -2 }, { 286, 10, -2 }, { 628, 10, -2 }, { 79, 10, -2 }, { -377, 10, -2 }, { 27, 10, -2 }, { -357, 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 { 1295737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3368, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 37, 133, 192, 51, 103, 30, 108, 127, 79, 136, 15, 58, 18, 77, 44, 61, 193, 81, 96, 170, 85, 52, 190, 120, 188, 49, 55, 16, 181, 144, 162, 63, 141, 90, 189, 94, 128, 119, 76, 75, 86, 17, 180, 25, 126, 43, 38, 187, 46, 40, 59, 9, 152, 135, 42, 167, 107, 67, 116, 171, 154, 172, 24, 29, 117, 98, 134, 106, 22, 13, 196, 71, 113, 95, 19, 130, 69, 132, 53, 142, 70, 157, 72, 14, 41, 47, 23, 138, 155, 28, 32, 191, 118, 54, 68, 56, 109, 149, 131, 160, 78, 31, 102, 137, 197, 84, 178, 7, 11, 92, 83, 80, 26, 125, 65, 186, 173, 166, 64, 66, 182, 35, 6, 121, 105, 176, 60, 111, 39, 62, 198, 169, 150, 124, 93, 87, 5, 199, 168, 195, 185, 74, 143, 45, 97, 91, 21, 57, 200, 139, 177, 50, 194, 12, 174, 4, 88, 3, 36, 148, 164, 175, 147, 183, 104, 112, 10, 27, 184, 122, 33, 34, 159, 161, 8, 20, 73, 156, 179, 2, 101, 114, 115, 89, 110, 151, 163, 158, 140, 153, 145, 146, 100, 129, 48, 99, 165, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.14", "11 -0.14", "12 0.12", "14 0.57", "15 -0.15", "16 -0.15", "17 0.24", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.05", "21 -0.11", "22 0.44", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "38 0.15", "39 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.48", "7 -0.57", "8 -0.49", "9 0.3" } }, { 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 { 86, 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 5 acceptor", "1 8 donor", "5 1 7 20 21 22 rings", "5 6 9 10 11 12 rings", "6 11 12 15 16 18 19 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }