PC-Compound ::= { id { id cid 4794557 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 21, 21, 22, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 22, 29, 23, 24, 10, 11, 14, 11, 12, 8, 18, 40, 23, 43, 21, 24, 44, 12, 15, 13, 16, 18, 31, 32, 33, 34, 35, 17, 36, 19, 37, 19, 38, 39, 22, 24, 25, 23, 41, 42, 26, 27, 45, 28, 46, 28, 47, 48, 30, 49, 50, 51, 52, 53 }, order { double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -12655, 10, -4 }, { 27106, 10, -4 }, { 5661, 10, -4 }, { 32026, 10, -4 }, { -37517, 10, -4 }, { -40785, 10, -4 }, { -11725, 10, -4 }, { 1918, 10, -4 }, { 32232, 10, -4 }, { -41579, 10, -4 }, { -372, 10, -2 }, { -43554, 10, -4 }, { -33135, 10, -4 }, { -34181, 10, -4 }, { -43632, 10, -4 }, { -4783, 10, -3 }, { -4789, 10, -3 }, { -18158, 10, -4 }, { -49956, 10, -4 }, { 43708, 10, -4 }, { 24526, 10, -4 }, { 39217, 10, -4 }, { 9837, 10, -4 }, { 3542, 10, -3 }, { 56129, 10, -4 }, { 47147, 10, -4 }, { 64057, 10, -4 }, { 59566, 10, -4 }, { 17594, 10, -4 }, { 3653, 10, -4 }, { -37976, 10, -4 }, { -36301, 10, -4 }, { -4116, 10, -3 }, { -23907, 10, -4 }, { -34973, 10, -4 }, { -42056, 10, -4 }, { -49464, 10, -4 }, { -49619, 10, -4 }, { -53265, 10, -4 }, { -16429, 10, -4 }, { 27511, 10, -4 }, { 26505, 10, -4 }, { 5516, 10, -4 }, { 35456, 10, -4 }, { 59753, 10, -4 }, { 43823, 10, -4 }, { 73731, 10, -4 }, { 65749, 10, -4 }, { 19096, 10, -4 }, { 1877, 10, -3 }, { 229, 10, -3 }, { 1974, 10, -4 }, { -3923, 10, -4 } }, y { { 20363, 10, -4 }, { -13743, 10, -4 }, { 14505, 10, -4 }, { 13268, 10, -4 }, { 3256, 10, -4 }, { 2999, 10, -4 }, { 32628, 10, -4 }, { 33978, 10, -4 }, { 15764, 10, -4 }, { -9506, 10, -4 }, { 1034, 10, -3 }, { -9412, 10, -4 }, { 24805, 10, -4 }, { 8275, 10, -4 }, { -20779, 10, -4 }, { -21176, 10, -4 }, { -32399, 10, -4 }, { 25644, 10, -4 }, { -32616, 10, -4 }, { -2936, 10, -4 }, { 27833, 10, -4 }, { -13953, 10, -4 }, { 24392, 10, -4 }, { 9339, 10, -4 }, { -3358, 10, -4 }, { -25391, 10, -4 }, { -14796, 10, -4 }, { -25812, 10, -4 }, { -23592, 10, -4 }, { -17918, 10, -4 }, { 29704, 10, -4 }, { 30196, 10, -4 }, { 16301, 10, -4 }, { 11976, 10, -4 }, { 341, 10, -4 }, { -2071, 10, -3 }, { -21447, 10, -4 }, { -41431, 10, -4 }, { -41798, 10, -4 }, { 36897, 10, -4 }, { 33474, 10, -4 }, { 33849, 10, -4 }, { 42211, 10, -4 }, { 11789, 10, -4 }, { 5164, 10, -4 }, { -34021, 10, -4 }, { -15122, 10, -4 }, { -34709, 10, -4 }, { -26552, 10, -4 }, { -32422, 10, -4 }, { -9188, 10, -4 }, { -14596, 10, -4 }, { -25374, 10, -4 } }, z { { 16535, 10, -4 }, { -9804, 10, -4 }, { -14673, 10, -4 }, { 16007, 10, -4 }, { -7404, 10, -4 }, { 14579, 10, -4 }, { -3148, 10, -4 }, { -2621, 10, -4 }, { -706, 10, -3 }, { -4456, 10, -4 }, { 4284, 10, -4 }, { 9324, 10, -4 }, { 4759, 10, -4 }, { -20545, 10, -4 }, { -12419, 10, -4 }, { 15709, 10, -4 }, { -5899, 10, -4 }, { 6885, 10, -4 }, { 7914, 10, -4 }, { 3727, 10, -4 }, { -757, 10, -3 }, { -3556, 10, -4 }, { -8689, 10, -4 }, { 4875, 10, -4 }, { 10062, 10, -4 }, { -4503, 10, -4 }, { 9115, 10, -4 }, { 1833, 10, -4 }, { -5825, 10, -4 }, { -7436, 10, -4 }, { 13286, 10, -4 }, { -422, 10, -3 }, { -23056, 10, -4 }, { -20351, 10, -4 }, { -27995, 10, -4 }, { -2314, 10, -3 }, { 26434, 10, -4 }, { -11699, 10, -4 }, { 12698, 10, -4 }, { -11058, 10, -4 }, { -16455, 10, -4 }, { 1357, 10, -4 }, { 2089, 10, -4 }, { -15837, 10, -4 }, { 15753, 10, -4 }, { -10208, 10, -4 }, { 1404, 10, -3 }, { 108, 10, -3 }, { 4632, 10, -4 }, { -12199, 10, -4 }, { -971, 10, -4 }, { -17732, 10, -4 }, { -4857, 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 "004928BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712935, 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 { 57474, 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 18270976751285574238", "10391435 84 18336814330630494648", "10928967 22 17985553488090343269", "11135609 12 18408892828010384841", "11136131 41 18334286588195832586", "11315621 136 18261401087112869244", "12166972 35 17748830751659079222", "12422481 6 17775569702215828230", "12655387 17 18265918938190625467", "14347329 18 9943507614933678430", "14429380 30 18335423478132753050", "14848178 5 18409158943825582361", "14950920 106 17346316037573182993", "15274700 147 11519985299232945666", "17492 89 18336831991103355937", "19319366 153 17618790596693586685", "20764821 26 18189642542598780923", "21458453 9 18058430119775807048", "21585480 29 17915723461724179578", "23572383 38 18337378413922330441", "3383291 50 18338803291705067449", "354706 109 18126540367790015841", "373842 8 18337953523076256290", "392239 28 18411143532401992819", "4403749 210 18271225146429783840", "44062 13 18186515493365478965", "463206 1 18339928108441751649", "508706 21 18266734680189795252", "6431902 208 18411976962205018006", "7970288 3 18408885161113940066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 569, 10, 0 }, { 1504, 10, -2 }, { 466, 10, -2 }, { 148, 10, -2 }, { 811, 10, -2 }, { 94, 10, -2 }, { 2, 10, -2 }, { -1339, 10, -2 }, { 341, 10, -2 }, { -195, 10, -2 }, { -28, 10, -2 }, { -105, 10, -2 }, { 12, 10, -2 }, { 1, 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 { 1214286, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3168, 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, 199, 46, 40, 145, 143, 114, 115, 192, 171, 126, 205, 69, 94, 71, 135, 80, 184, 156, 159, 110, 169, 139, 97, 128, 20, 201, 142, 168, 164, 83, 165, 170, 59, 72, 122, 190, 32, 75, 43, 117, 125, 38, 90, 191, 141, 200, 53, 160, 95, 227, 182, 104, 50, 221, 106, 178, 57, 16, 219, 67, 36, 42, 138, 130, 222, 131, 225, 93, 56, 213, 119, 224, 175, 35, 34, 123, 17, 202, 186, 152, 112, 149, 103, 23, 37, 29, 233, 226, 220, 163, 207, 78, 173, 133, 105, 235, 65, 13, 101, 176, 22, 85, 70, 216, 212, 195, 187, 12, 132, 68, 166, 61, 15, 174, 2, 52, 155, 49, 66, 96, 84, 188, 218, 161, 214, 87, 19, 107, 183, 99, 193, 14, 91, 44, 86, 21, 210, 9, 31, 60, 47, 92, 51, 129, 76, 150, 230, 33, 209, 73, 64, 121, 41, 108, 151, 181, 77, 180, 204, 232, 127, 162, 172, 48, 147, 6, 116, 185, 215, 198, 24, 153, 118, 63, 11, 111, 203, 134, 100, 98, 8, 136, 154, 179, 45, 81, 206, 3, 197, 30, 140, 62, 217, 74, 58, 137, 223, 18, 167, 113, 148, 231, 7, 25, 211, 228, 196, 55, 82, 54, 88, 120, 144, 39, 27, 234, 189, 4, 26, 89, 208, 157, 109, 102, 28, 124, 146, 177, 79, 5, 194, 158, 10, 229 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.57", "10 -0.15", "11 0.01", "12 0.23", "13 0.24", "14 0.26", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.36", "20 0.09", "21 0.36", "22 0.08", "23 0.57", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.05", "6 -0.57", "7 -0.43", "8 -0.43", "9 -0.73" } }, { 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 { 11, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "3 5 6 11 cation", "5 5 6 10 11 12 rings", "6 10 12 15 16 17 19 rings", "6 20 22 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 20 } }