PC-Compounds ::= { { id { id cid 11765031 }, 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 }, element { s, s, o, o, o, o, o, o, o, o, o, o, n, 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, 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 }, charge { { aid 5, value -1 }, { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45 }, aid2 { 19, 24, 8, 9, 10, 39, 21, 26, 27, 27, 38, 71, 46, 72, 46, 19, 21, 22, 20, 26, 51, 25, 30, 31, 28, 38, 57, 42, 45, 44, 45, 69, 20, 47, 21, 48, 23, 27, 24, 25, 49, 50, 52, 53, 28, 29, 54, 36, 37, 33, 55, 34, 56, 33, 34, 35, 58, 59, 39, 60, 61, 40, 62, 41, 63, 42, 64, 65, 43, 66, 43, 67, 44, 68, 46, 70 }, order { single, single, single, double, double, single, double, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 13, bottom 20, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 19, bottom 21, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 16, top 26, bottom 29, below 54, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 8164, 10, -4 }, { 98614, 10, -4 }, { -3084, 10, -4 }, { -25176, 10, -4 }, { 18787, 10, -4 }, { 3323, 10, -3 }, { -64165, 10, -4 }, { 9239, 10, -3 }, { 108913, 10, -4 }, { 101183, 10, -4 }, { -106854, 10, -4 }, { -87989, 10, -4 }, { 1115, 10, -3 }, { -1716, 10, -3 }, { 52734, 10, -4 }, { -49661, 10, -4 }, { -71485, 10, -4 }, { -93067, 10, -4 }, { 8496, 10, -4 }, { -5141, 10, -4 }, { 567, 10, -4 }, { 21647, 10, -4 }, { 2888, 10, -3 }, { 25421, 10, -4 }, { 40843, 10, -4 }, { -26318, 10, -4 }, { 24891, 10, -4 }, { -37713, 10, -4 }, { -34486, 10, -4 }, { 60429, 10, -4 }, { 55482, 10, -4 }, { 74805, 10, -4 }, { 71708, 10, -4 }, { 66633, 10, -4 }, { 86848, 10, -4 }, { -28161, 10, -4 }, { -37828, 10, -4 }, { -62286, 10, -4 }, { 84204, 10, -4 }, { -25179, 10, -4 }, { -34845, 10, -4 }, { -73414, 10, -4 }, { -2852, 10, -3 }, { -86723, 10, -4 }, { -83515, 10, -4 }, { -9325, 10, -3 }, { 1518, 10, -3 }, { -6616, 10, -4 }, { 32008, 10, -4 }, { 26597, 10, -4 }, { -18942, 10, -4 }, { 39128, 10, -4 }, { 43233, 10, -4 }, { -39542, 10, -4 }, { 57492, 10, -4 }, { 4894, 10, -3 }, { -48816, 10, -4 }, { 77906, 10, -4 }, { 68852, 10, -4 }, { 91055, 10, -4 }, { 94731, 10, -4 }, { -25501, 10, -4 }, { -42617, 10, -4 }, { 80843, 10, -4 }, { 76452, 10, -4 }, { -20248, 10, -4 }, { -37412, 10, -4 }, { -26188, 10, -4 }, { -103003, 10, -4 }, { -85967, 10, -4 }, { 85612, 10, -4 }, { -111122, 10, -4 } }, y { { 2816, 10, -4 }, { 28432, 10, -4 }, { -35429, 10, -4 }, { 10534, 10, -4 }, { -46534, 10, -4 }, { -42176, 10, -4 }, { -5698, 10, -4 }, { 36281, 10, -4 }, { 19311, 10, -4 }, { 38072, 10, -4 }, { -4903, 10, -4 }, { -11034, 10, -4 }, { -19546, 10, -4 }, { -7778, 10, -4 }, { -13093, 10, -4 }, { 7093, 10, -4 }, { 16197, 10, -4 }, { 11347, 10, -4 }, { -5451, 10, -4 }, { -9895, 10, -4 }, { -24345, 10, -4 }, { -24377, 10, -4 }, { -16323, 10, -4 }, { -1685, 10, -4 }, { -20749, 10, -4 }, { 2436, 10, -4 }, { -39237, 10, -4 }, { 2846, 10, -4 }, { 11784, 10, -4 }, { -1786, 10, -3 }, { -1604, 10, -4 }, { 1114, 10, -4 }, { -10852, 10, -4 }, { 5825, 10, -4 }, { 8885, 10, -4 }, { 6499, 10, -4 }, { 25321, 10, -4 }, { 2372, 10, -4 }, { 1913, 10, -3 }, { 1475, 10, -3 }, { 33571, 10, -4 }, { 7405, 10, -4 }, { 28284, 10, -4 }, { 4253, 10, -4 }, { 18363, 10, -4 }, { -4356, 10, -4 }, { -911, 10, -4 }, { -6881, 10, -4 }, { 4842, 10, -4 }, { 653, 10, -4 }, { -13837, 10, -4 }, { -19132, 10, -4 }, { -31377, 10, -4 }, { -7333, 10, -4 }, { -27212, 10, -4 }, { 1486, 10, -4 }, { 13789, 10, -4 }, { -14724, 10, -4 }, { 15111, 10, -4 }, { 13983, 10, -4 }, { 1947, 10, -4 }, { -4028, 10, -4 }, { 29773, 10, -4 }, { 14032, 10, -4 }, { 26253, 10, -4 }, { 10635, 10, -4 }, { 44119, 10, -4 }, { 34711, 10, -4 }, { 11414, 10, -4 }, { 24816, 10, -4 }, { 43134, 10, -4 }, { -10875, 10, -4 } }, z { { 7462, 10, -4 }, { -14089, 10, -4 }, { -16489, 10, -4 }, { -18083, 10, -4 }, { 7836, 10, -4 }, { -9361, 10, -4 }, { 6886, 10, -4 }, { -26961, 10, -4 }, { -18714, 10, -4 }, { -3546, 10, -4 }, { -1452, 10, -4 }, { 9453, 10, -4 }, { -6482, 10, -4 }, { -6311, 10, -4 }, { 12809, 10, -4 }, { -5674, 10, -4 }, { -20745, 10, -4 }, { -18767, 10, -4 }, { -8604, 10, -4 }, { -14363, 10, -4 }, { -13343, 10, -4 }, { 639, 10, -4 }, { 8754, 10, -4 }, { 11376, 10, -4 }, { 16853, 10, -4 }, { -8901, 10, -4 }, { -403, 10, -4 }, { 1199, 10, -4 }, { 12945, 10, -4 }, { 2928, 10, -4 }, { 19134, 10, -4 }, { 5295, 10, -4 }, { -1101, 10, -4 }, { 15527, 10, -4 }, { 1176, 10, -4 }, { 24199, 10, -4 }, { 12536, 10, -4 }, { -2211, 10, -4 }, { -9891, 10, -4 }, { 35043, 10, -4 }, { 23381, 10, -4 }, { -10384, 10, -4 }, { 34635, 10, -4 }, { -896, 10, -3 }, { -25582, 10, -4 }, { 352, 10, -4 }, { -16016, 10, -4 }, { -2481, 10, -3 }, { 5563, 10, -4 }, { 21998, 10, -4 }, { 1664, 10, -4 }, { 27566, 10, -4 }, { 15743, 10, -4 }, { 4879, 10, -4 }, { -1677, 10, -4 }, { 27191, 10, -4 }, { -13279, 10, -4 }, { -9126, 10, -4 }, { 20691, 10, -4 }, { 9948, 10, -4 }, { -2036, 10, -4 }, { 2465, 10, -3 }, { 3862, 10, -4 }, { -18988, 10, -4 }, { -6866, 10, -4 }, { 43801, 10, -4 }, { 23052, 10, -4 }, { 43074, 10, -4 }, { -20658, 10, -4 }, { -33895, 10, -4 }, { -24879, 10, -4 }, { 5057, 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 "00B3852700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1073255, 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 { 112114, 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 { "10533779 1 18262797497773785692", "10842051 180 18272367555515503945", "10930396 42 14634863180304184188", "13383665 225 17346325830579113705", "14040221 97 18408321098906849463", "14118638 360 17916862409493734835", "14294032 229 16128364932097513345", "14664723 55 18413114957630952718", "15840311 113 18040715853934611670", "17899979 19 18271798009141545489", "20766409 102 18201441342654907513", "4258327 124 18408882958180722262", "4403749 210 18041001786291394802", "474113 269 10880003467211647644", "6057620 51 18342738490031465570", "6523845 18 13758059780280956231", "6703917 75 18343311383610058778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86578, 10, -2 }, { 3574, 10, -2 }, { 435, 10, -2 }, { 272, 10, -2 }, { 964, 10, -2 }, { 193, 10, -2 }, { -8, 10, -1 }, { -2772, 10, -2 }, { 205, 10, -1 }, { 836, 10, -2 }, { 14, 10, -2 }, { -134, 10, -2 }, { -26, 10, -1 }, { -506, 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 { 1850994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 48, 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, 13, 30, 20, 24, 11, 9, 43, 46, 33, 15, 32, 23, 2, 47, 49, 51, 31, 45, 36, 29, 26, 22, 38, 50, 25, 42, 39, 8, 35, 17, 27, 28, 5, 12, 3, 34, 4, 21, 7, 41, 10, 44, 19, 18, 14, 6, 16, 48, 37, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.45", "10 -0.65", "11 -0.65", "12 -0.57", "13 -0.39", "14 -0.65", "15 -0.21", "16 -0.73", "17 -0.57", "18 0.03", "19 0.44", "2 1.38", "20 0.28", "21 0.58", "22 -0.14", "23 -0.28", "24 0.37", "25 0.63", "26 0.57", "27 1.05", "28 0.5", "29 -0.14", "3 -0.57", "30 0.21", "31 0.21", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 0.72", "39 0.11", "4 -0.57", "40 -0.15", "41 -0.15", "42 0.14", "43 -0.15", "44 -0.24", "45 0.04", "46 0.81", "5 -0.9", "51 0.37", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.9", "62 0.15", "63 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.27", "7 -0.57", "70 0.15", "71 0.5", "72 0.5", "8 -0.68", "9 -0.65" } }, { 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 { 146, 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 { "22", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 donor", "1 16 donor", "1 18 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 12 46 anion", "3 17 18 45 cation", "3 5 6 27 anion", "4 13 19 20 21 rings", "4 2 8 9 10 anion", "5 17 18 42 44 45 rings", "6 1 13 19 22 23 24 rings", "6 15 30 31 32 33 34 rings", "6 29 36 37 40 41 43 rings" } } }, count { heavy-atom 46, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }