PC-Compounds ::= { { id { id cid 2998485 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28 }, aid2 { 8, 43, 17, 18, 17, 19, 27, 28, 21, 23, 25, 11, 12, 13, 17, 11, 14, 15, 12, 14, 16, 29, 13, 15, 16, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 19, 44, 45, 20, 21, 22, 24, 23, 46, 26, 49, 50, 51, 27, 47, 48, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, 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, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 12, top 14, bottom 16, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 13, top 15, bottom 16, below 30, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 52229, 10, -4 }, { 1193, 10, -3 }, { 21356, 10, -4 }, { -8397, 10, -4 }, { -80392, 10, -4 }, { -47588, 10, -4 }, { 3519, 10, -3 }, { 50441, 10, -4 }, { 60245, 10, -4 }, { 4816, 10, -3 }, { 372, 10, -2 }, { 46958, 10, -4 }, { 34931, 10, -4 }, { 62083, 10, -4 }, { 5006, 10, -3 }, { 59822, 10, -4 }, { 22237, 10, -4 }, { -1081, 10, -4 }, { -11711, 10, -4 }, { -25862, 10, -4 }, { -36083, 10, -4 }, { -30831, 10, -4 }, { -4451, 10, -3 }, { -36261, 10, -4 }, { -60952, 10, -4 }, { -54858, 10, -4 }, { -67496, 10, -4 }, { -86819, 10, -4 }, { 68565, 10, -4 }, { 47927, 10, -4 }, { 37163, 10, -4 }, { 28939, 10, -4 }, { 47285, 10, -4 }, { 45698, 10, -4 }, { 26594, 10, -4 }, { 33323, 10, -4 }, { 62626, 10, -4 }, { 71649, 10, -4 }, { 41961, 10, -4 }, { 59316, 10, -4 }, { 69305, 10, -4 }, { 58679, 10, -4 }, { 60698, 10, -4 }, { -1407, 10, -4 }, { -3167, 10, -4 }, { -25359, 10, -4 }, { -60626, 10, -4 }, { -67052, 10, -4 }, { -29233, 10, -4 }, { -33428, 10, -4 }, { -45951, 10, -4 }, { -50391, 10, -4 }, { -62364, 10, -4 }, { -59881, 10, -4 }, { -61362, 10, -4 }, { -68439, 10, -4 }, { -81026, 10, -4 }, { -88194, 10, -4 }, { -96651, 10, -4 } }, y { { 18043, 10, -4 }, { -4316, 10, -4 }, { -25301, 10, -4 }, { 12406, 10, -4 }, { 12045, 10, -4 }, { -2071, 10, -4 }, { -5565, 10, -4 }, { 10403, 10, -4 }, { -7669, 10, -4 }, { 11862, 10, -4 }, { 2604, 10, -4 }, { -15398, 10, -4 }, { 4037, 10, -4 }, { 475, 10, -4 }, { 19912, 10, -4 }, { 1934, 10, -4 }, { -13112, 10, -4 }, { -10197, 10, -4 }, { 554, 10, -4 }, { -3426, 10, -4 }, { 5363, 10, -4 }, { -16441, 10, -4 }, { -1537, 10, -3 }, { 20113, 10, -4 }, { 3295, 10, -4 }, { -25915, 10, -4 }, { 6471, 10, -4 }, { 15265, 10, -4 }, { -14702, 10, -4 }, { 18658, 10, -4 }, { -3951, 10, -4 }, { 9648, 10, -4 }, { -22452, 10, -4 }, { -21449, 10, -4 }, { 11137, 10, -4 }, { -1577, 10, -4 }, { -6187, 10, -4 }, { 5854, 10, -4 }, { 27226, 10, -4 }, { 25794, 10, -4 }, { 7395, 10, -4 }, { -3769, 10, -4 }, { 22766, 10, -4 }, { -16794, 10, -4 }, { -15789, 10, -4 }, { -25701, 10, -4 }, { 12116, 10, -4 }, { -3921, 10, -4 }, { 24652, 10, -4 }, { 23197, 10, -4 }, { 24604, 10, -4 }, { -35743, 10, -4 }, { -24236, 10, -4 }, { -26393, 10, -4 }, { 13616, 10, -4 }, { -263, 10, -3 }, { 22721, 10, -4 }, { 6278, 10, -4 }, { 19474, 10, -4 } }, z { { 21484, 10, -4 }, { -155, 10, -4 }, { -2258, 10, -4 }, { 3054, 10, -4 }, { -4445, 10, -4 }, { 5256, 10, -4 }, { -2543, 10, -4 }, { 9645, 10, -4 }, { -4923, 10, -4 }, { -15413, 10, -4 }, { 10359, 10, -4 }, { -417, 10, -3 }, { -14602, 10, -4 }, { 7984, 10, -4 }, { -2453, 10, -4 }, { -16946, 10, -4 }, { -1668, 10, -4 }, { 812, 10, -4 }, { 2466, 10, -4 }, { 3352, 10, -4 }, { 4833, 10, -4 }, { 2827, 10, -4 }, { 4036, 10, -4 }, { 5915, 10, -4 }, { 6754, 10, -4 }, { 4129, 10, -4 }, { -6624, 10, -4 }, { -16703, 10, -4 }, { -6088, 10, -4 }, { -24004, 10, -4 }, { 19178, 10, -4 }, { 12038, 10, -4 }, { 4239, 10, -4 }, { -13247, 10, -4 }, { -13835, 10, -4 }, { -239, 10, -2 }, { 16691, 10, -4 }, { 7766, 10, -4 }, { -1257, 10, -4 }, { -2948, 10, -4 }, { -17703, 10, -4 }, { -26248, 10, -4 }, { 20763, 10, -4 }, { 9552, 10, -4 }, { -8374, 10, -4 }, { 1707, 10, -4 }, { 13241, 10, -4 }, { 12307, 10, -4 }, { -1144, 10, -4 }, { 16031, 10, -4 }, { 3615, 10, -4 }, { 2273, 10, -4 }, { -365, 10, -3 }, { 13843, 10, -4 }, { -12246, 10, -4 }, { -12662, 10, -4 }, { -22233, 10, -4 }, { -22793, 10, -4 }, { -14432, 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 "002DC0D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638109, 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 { 68368, 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 { "10 15 17385449821649457033", "10066227 112 18260547802013079333", "10595046 47 18408611374260700818", "10835480 77 18412260649432680169", "11719270 70 18410573972536380106", "12166972 35 18334022717878754188", "12236239 1 17967255329323183726", "125118 31 17822013082184709965", "12516196 113 18131635599347006905", "12596602 18 16805612511385440296", "12730499 353 17774734142578444126", "13533116 47 14707200020626564984", "14117953 113 18334017159731813086", "14528608 73 18341619243340239198", "15183329 4 18261114058864861437", "1577012 14 17821732770653311438", "17349148 13 17676494964363107198", "17844677 252 17988934383192848728", "1818759 1 15195275466386330429", "20511986 3 18335413578470668375", "20554085 129 18040987437079082195", "21150785 3 16558744620895000317", "21315759 40 14620798184511689311", "21424621 283 16878224169901797937", "220451 1 14634873071429263618", "221357 26 17632584829679331496", "22149856 69 18198926840617709251", "23081809 10 17240765128920149283", "23559900 14 18271238426495043737", "23569943 247 13181368091744228748", "300161 21 18408040706673119779", "3004659 81 18187370939313190732", "34797466 226 17060626611133925056", "3918712 181 18409729607825565008", "4073 2 18041288750035667626", "4325135 7 18334298651650853142", "504579 68 18343023268028002431", "5104073 3 18340774753801274658", "5385378 56 13767920187780036385", "54039377 194 17346305065277044311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5419, 10, -1 }, { 2297, 10, -2 }, { 216, 10, -2 }, { 132, 10, -2 }, { 272, 10, -1 }, { 52, 10, -2 }, { -9, 10, -2 }, { -777, 10, -2 }, { -465, 10, -2 }, { 144, 10, -2 }, { 2, 10, -2 }, { -133, 10, -2 }, { -64, 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 { 116633, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 133, 135, 158, 132, 145, 111, 60, 136, 155, 31, 67, 176, 5, 156, 121, 175, 4, 161, 83, 39, 127, 178, 74, 134, 123, 97, 164, 46, 146, 2, 172, 103, 65, 171, 58, 151, 22, 110, 165, 36, 109, 125, 173, 82, 106, 105, 15, 128, 167, 47, 38, 64, 87, 8, 76, 35, 113, 34, 63, 95, 72, 49, 163, 78, 32, 179, 55, 40, 16, 126, 108, 143, 28, 129, 51, 88, 48, 33, 93, 69, 26, 86, 44, 101, 119, 54, 11, 92, 122, 100, 59, 23, 53, 14, 13, 21, 117, 169, 84, 3, 118, 57, 112, 19, 6, 160, 177, 120, 70, 99, 66, 96, 12, 116, 91, 154, 27, 159, 42, 153, 71, 45, 24, 75, 89, 170, 37, 174, 115, 94, 7, 148, 81, 56, 73, 85, 144, 157, 41, 138, 162, 124, 140, 114, 168, 102, 61, 17, 130, 52, 137, 30, 141, 77, 166, 29, 152, 20, 43, 107, 9, 104, 150, 142, 79, 68, 147, 131, 98, 10, 18, 80, 25, 149, 139, 62, 90, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "17 0.66", "18 0.34", "19 0.6", "2 -0.43", "20 -0.09", "21 -0.33", "22 -0.15", "23 -0.33", "24 0.18", "25 0.26", "26 0.18", "27 0.28", "28 0.28", "3 -0.57", "4 -0.57", "43 0.4", "46 0.15", "5 -0.56", "6 0.05", "7 0.06", "8 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 { 92, 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 { "11", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 20 21 22 23 rings", "6 7 8 10 11 13 15 rings", "6 7 8 9 11 12 14 rings", "6 7 9 10 12 13 16 rings", "6 8 9 10 14 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }