PC-Compounds ::= { { id { id cid 24825424 }, 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 }, element { o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 31, 3, 13, 41, 4, 5, 9, 6, 7, 32, 8, 33, 34, 8, 35, 36, 10, 37, 38, 39, 40, 10, 11, 12, 15, 16, 14, 17, 18, 19, 20, 42, 43, 22, 44, 23, 45, 21, 46, 25, 47, 26, 48, 27, 49, 50, 28, 51, 52, 24, 24, 53, 54, 29, 55, 29, 56, 57, 58, 59, 30, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { 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, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 4, below 9, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 6, below 32, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 10, lbottom 14, right 17, rtop 46, rbottom 21, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 555, 10, -3 }, { 20602, 10, -4 }, { 11528, 10, -4 }, { 8995, 10, -4 }, { 17558, 10, -4 }, { 9444, 10, -4 }, { -4683, 10, -4 }, { 10342, 10, -4 }, { -2233, 10, -4 }, { -11044, 10, -4 }, { -5085, 10, -4 }, { -24907, 10, -4 }, { 34219, 10, -4 }, { -34026, 10, -4 }, { 1676, 10, -4 }, { -1456, 10, -3 }, { -28929, 10, -4 }, { 39272, 10, -4 }, { 42888, 10, -4 }, { -34125, 10, -4 }, { -42956, 10, -4 }, { -1041, 10, -4 }, { -17276, 10, -4 }, { -10517, 10, -4 }, { 52995, 10, -4 }, { 56609, 10, -4 }, { -43543, 10, -4 }, { -4971, 10, -3 }, { 61663, 10, -4 }, { -63816, 10, -4 }, { 15109, 10, -4 }, { 1655, 10, -3 }, { 16273, 10, -4 }, { 28225, 10, -4 }, { 965, 10, -4 }, { 18527, 10, -4 }, { -10271, 10, -4 }, { -337, 10, -3 }, { 298, 10, -4 }, { 15671, 10, -4 }, { 18085, 10, -4 }, { -44334, 10, -4 }, { -31195, 10, -4 }, { 873, 10, -3 }, { -19861, 10, -4 }, { -21642, 10, -4 }, { 32642, 10, -4 }, { 39105, 10, -4 }, { -24132, 10, -4 }, { -37326, 10, -4 }, { -4895, 10, -3 }, { -42478, 10, -4 }, { -24642, 10, -4 }, { -12674, 10, -4 }, { 56926, 10, -4 }, { 63359, 10, -4 }, { -53805, 10, -4 }, { -4047, 10, -3 }, { -43524, 10, -4 }, { -50144, 10, -4 }, { -43842, 10, -4 }, { 72346, 10, -4 }, { -68454, 10, -4 }, { -70068, 10, -4 }, { -63727, 10, -4 }, { 19323, 10, -4 }, { 23426, 10, -4 }, { 10406, 10, -4 } }, y { { 43868, 10, -4 }, { -4022, 10, -4 }, { -1035, 10, -3 }, { -25119, 10, -4 }, { -11111, 10, -4 }, { -33109, 10, -4 }, { -2538, 10, -3 }, { -22844, 10, -4 }, { -417, 10, -3 }, { -12432, 10, -4 }, { 9234, 10, -4 }, { -10139, 10, -4 }, { -2838, 10, -4 }, { -21994, 10, -4 }, { 20309, 10, -4 }, { 10899, 10, -4 }, { 1933, 10, -4 }, { 837, 10, -3 }, { -12848, 10, -4 }, { -26522, 10, -4 }, { 6244, 10, -4 }, { 33053, 10, -4 }, { 2364, 10, -3 }, { 34718, 10, -4 }, { 9567, 10, -4 }, { -11649, 10, -4 }, { -38274, 10, -4 }, { 12658, 10, -4 }, { -443, 10, -4 }, { 17293, 10, -4 }, { 41457, 10, -4 }, { -29225, 10, -4 }, { -1926, 10, -4 }, { -13595, 10, -4 }, { -39887, 10, -4 }, { -39264, 10, -4 }, { -34335, 10, -4 }, { -25507, 10, -4 }, { -19882, 10, -4 }, { -26724, 10, -4 }, { -5015, 10, -4 }, { -19588, 10, -4 }, { -30278, 10, -4 }, { 18662, 10, -4 }, { 2389, 10, -4 }, { 9778, 10, -4 }, { 16191, 10, -4 }, { -21618, 10, -4 }, { -29469, 10, -4 }, { -18227, 10, -4 }, { -2104, 10, -4 }, { 13477, 10, -4 }, { 24935, 10, -4 }, { 44618, 10, -4 }, { 18281, 10, -4 }, { -19439, 10, -4 }, { -35631, 10, -4 }, { -46883, 10, -4 }, { -41306, 10, -4 }, { 5502, 10, -4 }, { 21254, 10, -4 }, { 488, 10, -4 }, { 21859, 10, -4 }, { 888, 10, -3 }, { 24725, 10, -4 }, { 51166, 10, -4 }, { 35313, 10, -4 }, { 37328, 10, -4 } }, z { { 187, 10, -4 }, { 8661, 10, -4 }, { -623, 10, -4 }, { 3274, 10, -4 }, { -14667, 10, -4 }, { -9903, 10, -4 }, { 1024, 10, -3 }, { -21115, 10, -4 }, { 3, 10, -2 }, { 6193, 10, -4 }, { -4937, 10, -4 }, { 9024, 10, -4 }, { 647, 10, -3 }, { 6829, 10, -4 }, { 182, 10, -4 }, { -15037, 10, -4 }, { 1345, 10, -3 }, { -12, 10, -3 }, { 10854, 10, -4 }, { -7795, 10, -4 }, { 16749, 10, -4 }, { -48, 10, -2 }, { -20018, 10, -4 }, { -149, 10, -2 }, { -2323, 10, -4 }, { 8652, 10, -4 }, { -9905, 10, -4 }, { 4611, 10, -4 }, { 2063, 10, -4 }, { 7903, 10, -4 }, { 105, 10, -2 }, { 10082, 10, -4 }, { -2049, 10, -3 }, { -14812, 10, -4 }, { -11267, 10, -4 }, { -9981, 10, -4 }, { 7425, 10, -4 }, { 21131, 10, -4 }, { -24358, 10, -4 }, { -29847, 10, -4 }, { 18467, 10, -4 }, { 9627, 10, -4 }, { 13436, 10, -4 }, { 8231, 10, -4 }, { -19242, 10, -4 }, { 15352, 10, -4 }, { -3692, 10, -4 }, { 16037, 10, -4 }, { -11172, 10, -4 }, { -14221, 10, -4 }, { 20518, 10, -4 }, { 24987, 10, -4 }, { -27893, 10, -4 }, { -18824, 10, -4 }, { -7477, 10, -4 }, { 12073, 10, -4 }, { -7157, 10, -4 }, { -388, 10, -3 }, { -20421, 10, -4 }, { -3689, 10, -4 }, { 1151, 10, -4 }, { 343, 10, -4 }, { -897, 10, -4 }, { 11061, 10, -4 }, { 15939, 10, -4 }, { 1331, 10, -3 }, { 6939, 10, -4 }, { 1949, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017ACE5000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1123931, 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 { 46159, 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 { "10006869 2 18046339730802499233", "10169797 241 17104297147764703507", "10906281 52 18263662726311273537", "1100329 8 18410296934392456561", "11513181 2 17913218829685416316", "12107698 1 18267021846631676059", "12422481 6 18334582317066191720", "12633257 1 18410296903937068089", "13140716 1 18335988665859016169", "133893 2 17681853017801017239", "13402501 40 18334295318994218857", "14068700 675 18128246990763429727", "14955137 171 18121252928035922515", "15238133 3 17096105588594772339", "15420108 30 18269562808975395977", "17980427 23 18200040667334175403", "20600515 1 17749970932305839518", "20775438 99 12870300309739388222", "23558518 356 17188116904431266052", "3380486 145 18336837407252119851", "34934 24 18337393747367339451", "3493558 16 17845949458452236729", "350125 39 18045229245559967210", "392239 28 18120096078531902489", "4409770 3 18116138987606690036", "5171179 24 18266724969395683869", "59755656 215 18268157452916317566", "6004065 56 18411980261367687833", "9981440 41 17978767049052501394" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62712, 10, -2 }, { 1063, 10, -2 }, { 507, 10, -2 }, { 161, 10, -2 }, { 356, 10, -2 }, { 265, 10, -2 }, { -51, 10, -2 }, { -86, 10, -2 }, { 387, 10, -2 }, { -268, 10, -2 }, { -134, 10, -2 }, { -71, 10, -2 }, { 1, 10, -2 }, { -37, 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 { 1340412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3513, 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 { 2, 64, 50, 17, 40, 52, 35, 7, 34, 21, 83, 26, 70, 33, 41, 81, 24, 72, 58, 45, 84, 22, 71, 11, 53, 82, 39, 31, 60, 75, 86, 62, 63, 32, 46, 19, 37, 15, 44, 77, 55, 38, 79, 6, 65, 47, 25, 1, 57, 78, 85, 5, 4, 49, 74, 69, 61, 14, 80, 8, 9, 28, 54, 76, 16, 3, 10, 56, 42, 30, 23, 67, 43, 73, 66, 20, 59, 51, 12, 18, 48, 36, 68, 13, 27, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 -0.14", "11 0.03", "12 -0.14", "13 0.1", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.29", "18 -0.15", "19 -0.15", "2 -0.87", "21 0.14", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 -0.15", "3 0.51", "31 0.28", "41 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "62 0.15", "7 0.14", "9 -0.17" } }, { 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 { 98, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 27 hydrophobe", "1 30 hydrophobe", "5 3 4 5 6 8 rings", "5 3 4 7 9 10 rings", "6 11 15 16 22 23 24 rings", "6 13 18 19 25 26 29 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }