PC-Compounds ::= { { id { id cid 5281718 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 11, 13, 10, 36, 9, 37, 13, 15, 12, 38, 14, 39, 19, 45, 28, 50, 10, 11, 30, 12, 29, 14, 31, 13, 32, 33, 34, 35, 16, 17, 18, 40, 19, 41, 20, 21, 20, 42, 22, 43, 23, 44, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49 }, order { 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, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 13, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 4, bottom 12, below 33, parity clockwise, type tetrahedral }, planar { left 21, ltop 18, lbottom 43, right 22, rtop 44, rbottom 23, 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 }, conformers { { x { { 21258, 10, -4 }, { 60714, 10, -4 }, { 40406, 10, -4 }, { 25656, 10, -4 }, { 5022, 10, -3 }, { 901, 10, -4 }, { 7709, 10, -4 }, { -75836, 10, -4 }, { 38193, 10, -4 }, { 47236, 10, -4 }, { 23459, 10, -4 }, { 43532, 10, -4 }, { 28481, 10, -4 }, { 14299, 10, -4 }, { 14948, 10, -4 }, { 2248, 10, -4 }, { 16835, 10, -4 }, { -8669, 10, -4 }, { 5916, 10, -4 }, { -6834, 10, -4 }, { -21964, 10, -4 }, { -24613, 10, -4 }, { -38083, 10, -4 }, { -489, 10, -2 }, { -39659, 10, -4 }, { -61646, 10, -4 }, { -52405, 10, -4 }, { -634, 10, -2 }, { 46873, 10, -4 }, { 40846, 10, -4 }, { 20456, 10, -4 }, { 46982, 10, -4 }, { 25488, 10, -4 }, { 16411, 10, -4 }, { 1521, 10, -3 }, { 62709, 10, -4 }, { 38006, 10, -4 }, { 4727, 10, -3 }, { 158, 10, -4 }, { 1, 10, -1 }, { 26779, 10, -4 }, { -15309, 10, -4 }, { -30057, 10, -4 }, { -16549, 10, -4 }, { -888, 10, -4 }, { -47982, 10, -4 }, { -31197, 10, -4 }, { -70168, 10, -4 }, { -53638, 10, -4 }, { -75198, 10, -4 } }, y { { -10258, 10, -4 }, { -18171, 10, -4 }, { -37489, 10, -4 }, { 12473, 10, -4 }, { 9239, 10, -4 }, { -28473, 10, -4 }, { 54245, 10, -4 }, { -19718, 10, -4 }, { -26167, 10, -4 }, { -14699, 10, -4 }, { -22098, 10, -4 }, { -1635, 10, -4 }, { 953, 10, -4 }, { -32957, 10, -4 }, { 20074, 10, -4 }, { 144, 10, -2 }, { 33427, 10, -4 }, { 22153, 10, -4 }, { 41178, 10, -4 }, { 35542, 10, -4 }, { 16276, 10, -4 }, { 3015, 10, -4 }, { -2956, 10, -4 }, { 4866, 10, -4 }, { -16282, 10, -4 }, { -794, 10, -4 }, { -21944, 10, -4 }, { -14199, 10, -4 }, { -13458, 10, -4 }, { -29087, 10, -4 }, { -20121, 10, -4 }, { -181, 10, -3 }, { 2889, 10, -4 }, { -34982, 10, -4 }, { -42289, 10, -4 }, { -26562, 10, -4 }, { -35016, 10, -4 }, { 9579, 10, -4 }, { -20328, 10, -4 }, { 4109, 10, -4 }, { 37801, 10, -4 }, { 41635, 10, -4 }, { 23505, 10, -4 }, { -4244, 10, -4 }, { 58084, 10, -4 }, { 15262, 10, -4 }, { -22441, 10, -4 }, { 5271, 10, -4 }, { -32397, 10, -4 }, { -29052, 10, -4 } }, z { { 6221, 10, -4 }, { -198, 10, -3 }, { -9048, 10, -4 }, { 9121, 10, -4 }, { -4552, 10, -4 }, { 3147, 10, -4 }, { -5421, 10, -4 }, { -1302, 10, -4 }, { -679, 10, -4 }, { -5194, 10, -4 }, { -1463, 10, -4 }, { 1831, 10, -4 }, { 118, 10, -3 }, { 4093, 10, -4 }, { 529, 10, -3 }, { 4855, 10, -4 }, { 1855, 10, -4 }, { 946, 10, -4 }, { -2052, 10, -4 }, { -2507, 10, -4 }, { 472, 10, -4 }, { -216, 10, -4 }, { -5, 10, -2 }, { -4204, 10, -4 }, { 2942, 10, -4 }, { -4472, 10, -4 }, { 2673, 10, -4 }, { -1035, 10, -4 }, { -16088, 10, -4 }, { 9556, 10, -4 }, { -11845, 10, -4 }, { 12238, 10, -4 }, { -9229, 10, -4 }, { 14646, 10, -4 }, { -1538, 10, -4 }, { -6476, 10, -4 }, { -18142, 10, -4 }, { -13813, 10, -4 }, { 8406, 10, -4 }, { 8031, 10, -4 }, { 2208, 10, -4 }, { -5579, 10, -4 }, { 997, 10, -4 }, { -752, 10, -4 }, { -7863, 10, -4 }, { -7177, 10, -4 }, { 5867, 10, -4 }, { -7415, 10, -4 }, { 5377, 10, -4 }, { 1357, 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 "005097B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 911368, 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 { 76186, 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 { "10316853 100 18336263569398808891", "10411042 1 18410573955118335130", "10580692 12 18411138053268031929", "10622 236 17414412194992412047", "11513181 2 17551239892349069982", "11719270 70 18122900095249946520", "12107183 9 18270411490946242657", "12166972 35 17894634738129373390", "12553582 1 18339624677417507309", "12788726 201 17971753272536369065", "13008946 62 16453506227190602461", "13383661 66 17559129678937674918", "13402501 40 18408322198497520211", "13533116 47 18199467843778396625", "1361 2 18338233894019076961", "13631057 29 18268995285329703744", "13692114 37 17333074829287954696", "13785724 45 18341903948480347381", "138480 1 18410292531850316417", "13955234 65 18054788644381098793", "13989917 61 18194685002384008883", "14866123 147 18053385393029880033", "15320467 1 18410855494979244619", "15352361 1 18411418384570274707", "15400415 2 17474106983346066165", "15927050 60 17764309839647718908", "17492 89 18123469376533385358", "1979834 28 18198329839815119649", "20645477 70 18189889993388190209", "21033650 10 16878502311525373589", "21133410 171 17394962680057815243", "221357 26 18412545371009605710", "22849339 104 17476656273509573884", "23559900 14 18337664317706889513", "24771750 20 17754749551632585061", "24893989 43 17485371410730682791", "3004659 81 18113897160701570450", "329604 57 18336830797313561230", "3421961 26 18340766035065200769", "3882209 13 17253109105785307707", "46194498 28 17676766582400826501", "463206 1 18408046221020679259", "5309563 4 18411135814445514365", "613672 6 18194374780662924861", "6443956 14 18408602574078550085", "7970288 3 18411980234891171279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52927, 10, -2 }, { 1435, 10, -2 }, { 578, 10, -2 }, { 73, 10, -2 }, { 1753, 10, -2 }, { 496, 10, -2 }, { 0, 10, 0 }, { -1423, 10, -2 }, { 194, 10, -2 }, { -422, 10, -2 }, { 62, 10, -2 }, { -17, 10, -2 }, { -2, 10, -2 }, { 75, 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 { 113331, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2909, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 136, 134, 183, 12, 194, 89, 185, 179, 211, 133, 94, 5, 31, 202, 148, 115, 199, 195, 8, 37, 112, 180, 139, 182, 168, 206, 81, 126, 10, 127, 22, 21, 142, 105, 43, 23, 190, 218, 163, 131, 15, 144, 69, 80, 118, 219, 7, 51, 178, 162, 108, 106, 171, 39, 224, 2, 172, 91, 78, 154, 205, 34, 53, 42, 16, 79, 86, 228, 82, 4, 159, 177, 169, 109, 187, 114, 74, 98, 200, 18, 141, 153, 11, 196, 210, 203, 13, 110, 3, 9, 26, 184, 167, 212, 204, 124, 71, 117, 188, 76, 197, 33, 191, 208, 231, 128, 157, 14, 129, 186, 229, 24, 226, 217, 221, 6, 216, 222, 175, 90, 227, 62, 60, 56, 198, 140, 213, 55, 96, 95, 147, 63, 104, 72, 230, 193, 88, 113, 65, 19, 64, 35, 107, 215, 209, 174, 145, 164, 73, 149, 92, 125, 220, 138, 40, 151, 20, 143, 85, 41, 155, 146, 49, 99, 111, 66, 181, 27, 150, 77, 132, 135, 36, 59, 158, 225, 67, 189, 101, 214, 122, 17, 207, 93, 103, 97, 61, 100, 47, 116, 165, 75, 121, 232, 54, 38, 58, 166, 156, 201, 84, 68, 223, 32, 48, 120, 50, 57, 161, 83, 137, 30, 87, 130, 173, 102, 29, 160, 152, 123, 25, 176, 28, 52, 192, 44, 119, 46, 170, 45, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.08", "16 -0.15", "17 -0.15", "18 0.03", "19 0.08", "2 -0.68", "20 -0.15", "21 -0.18", "22 -0.18", "23 0.03", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "3 -0.68", "36 0.4", "37 0.4", "38 0.4", "39 0.4", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.45", "6 -0.68", "7 -0.53", "8 -0.53", "9 0.28" } }, { 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 { 62, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 1 9 10 11 12 13 rings", "6 15 16 17 18 19 20 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }