PC-Compounds ::= { { id { id cid 53316195 }, 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 }, element { cl, f, f, f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 38, 39, 39, 40, 40, 40 }, aid2 { 37, 29, 29, 29, 21, 40, 21, 34, 39, 36, 39, 13, 15, 16, 12, 15, 15, 20, 44, 14, 17, 41, 14, 19, 21, 18, 42, 43, 24, 25, 22, 26, 45, 46, 47, 23, 48, 49, 27, 29, 28, 33, 30, 50, 31, 51, 32, 52, 35, 53, 34, 54, 37, 55, 37, 56, 35, 57, 38, 58, 36, 59, 38, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, 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, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 46816, 10, -4 }, { -55244, 10, -4 }, { -40682, 10, -4 }, { -39276, 10, -4 }, { 38588, 10, -4 }, { 44708, 10, -4 }, { 1555, 10, -4 }, { -19318, 10, -4 }, { -384, 10, -4 }, { 9547, 10, -4 }, { -13281, 10, -4 }, { 22932, 10, -4 }, { 12127, 10, -4 }, { 23416, 10, -4 }, { -833, 10, -4 }, { -12728, 10, -4 }, { 2896, 10, -3 }, { -1951, 10, -3 }, { 1211, 10, -3 }, { -1504, 10, -3 }, { 36886, 10, -4 }, { -33394, 10, -4 }, { -16533, 10, -4 }, { 20892, 10, -4 }, { 4255, 10, -3 }, { -11708, 10, -4 }, { -39475, 10, -4 }, { -5831, 10, -4 }, { -41956, 10, -4 }, { 26413, 10, -4 }, { 48072, 10, -4 }, { -1779, 10, -3 }, { -2871, 10, -3 }, { -7684, 10, -4 }, { -31674, 10, -4 }, { -19603, 10, -4 }, { 40003, 10, -4 }, { -30325, 10, -4 }, { -5888, 10, -4 }, { 51294, 10, -4 }, { 28948, 10, -4 }, { -11024, 10, -4 }, { -18936, 10, -4 }, { -21583, 10, -4 }, { 4914, 10, -4 }, { 9651, 10, -4 }, { 21742, 10, -4 }, { -7029, 10, -4 }, { -24171, 10, -4 }, { 10276, 10, -4 }, { 48957, 10, -4 }, { -878, 10, -4 }, { -50268, 10, -4 }, { 3625, 10, -4 }, { 19991, 10, -4 }, { 58677, 10, -4 }, { -11707, 10, -4 }, { -37002, 10, -4 }, { -36404, 10, -4 }, { -39693, 10, -4 }, { -6383, 10, -4 }, { -559, 10, -4 }, { 52697, 10, -4 }, { 59335, 10, -4 }, { 51441, 10, -4 } }, y { { 3425, 10, -3 }, { -25174, 10, -4 }, { -25763, 10, -4 }, { -39932, 10, -4 }, { -2951, 10, -3 }, { -285, 10, -2 }, { 47957, 10, -4 }, { 52134, 10, -4 }, { -21499, 10, -4 }, { -2811, 10, -4 }, { -5587, 10, -4 }, { -7118, 10, -4 }, { -27754, 10, -4 }, { -21083, 10, -4 }, { -9771, 10, -4 }, { -27257, 10, -4 }, { 3324, 10, -4 }, { -17404, 10, -4 }, { -41904, 10, -4 }, { 6003, 10, -4 }, { -2678, 10, -3 }, { -17243, 10, -4 }, { 18267, 10, -4 }, { 9853, 10, -4 }, { 6364, 10, -4 }, { -8341, 10, -4 }, { -8019, 10, -4 }, { 27148, 10, -4 }, { -26845, 10, -4 }, { 19425, 10, -4 }, { 15935, 10, -4 }, { 884, 10, -4 }, { 20705, 10, -4 }, { 38272, 10, -4 }, { 1046, 10, -4 }, { 40657, 10, -4 }, { 22465, 10, -4 }, { 32048, 10, -4 }, { 56708, 10, -4 }, { -35149, 10, -4 }, { -727, 10, -3 }, { -36192, 10, -4 }, { -30547, 10, -4 }, { -11145, 10, -4 }, { -48101, 10, -4 }, { -4201, 10, -3 }, { -46945, 10, -4 }, { 7233, 10, -4 }, { 4829, 10, -4 }, { 7884, 10, -4 }, { 1378, 10, -4 }, { -8601, 10, -4 }, { -7702, 10, -4 }, { 25463, 10, -4 }, { 24471, 10, -4 }, { 18202, 10, -4 }, { 7855, 10, -4 }, { 13749, 10, -4 }, { 8218, 10, -4 }, { 33953, 10, -4 }, { 66647, 10, -4 }, { 57502, 10, -4 }, { -44711, 10, -4 }, { -28175, 10, -4 }, { -36901, 10, -4 } }, z { { 23888, 10, -4 }, { 5077, 10, -4 }, { -1106, 10, -3 }, { 53, 10, -2 }, { 7903, 10, -4 }, { -14401, 10, -4 }, { -5697, 10, -4 }, { 56, 10, -2 }, { -5921, 10, -4 }, { -17403, 10, -4 }, { -17878, 10, -4 }, { -12952, 10, -4 }, { -384, 10, -3 }, { -7093, 10, -4 }, { -13718, 10, -4 }, { -37, 10, -3 }, { -3667, 10, -4 }, { 8738, 10, -4 }, { 1482, 10, -4 }, { -26, 10, -1 }, { -5251, 10, -4 }, { 10073, 10, -4 }, { -17431, 10, -4 }, { 5652, 10, -4 }, { -4471, 10, -4 }, { 15919, 10, -4 }, { 18586, 10, -4 }, { -16109, 10, -4 }, { 2488, 10, -4 }, { 14165, 10, -4 }, { 4041, 10, -4 }, { 24433, 10, -4 }, { -10838, 10, -4 }, { -8159, 10, -4 }, { 25766, 10, -4 }, { -1707, 10, -4 }, { 13359, 10, -4 }, { -2848, 10, -4 }, { 3023, 10, -4 }, { 11319, 10, -4 }, { -22148, 10, -4 }, { 5712, 10, -4 }, { -8743, 10, -4 }, { -16176, 10, -4 }, { -3984, 10, -4 }, { 12149, 10, -4 }, { 265, 10, -4 }, { -33396, 10, -4 }, { -31977, 10, -4 }, { 6377, 10, -4 }, { -11694, 10, -4 }, { 1564, 10, -3 }, { 19785, 10, -4 }, { -21145, 10, -4 }, { 21339, 10, -4 }, { 3303, 10, -4 }, { 30122, 10, -4 }, { -11889, 10, -4 }, { 3241, 10, -3 }, { 2264, 10, -4 }, { -157, 10, -3 }, { 12569, 10, -4 }, { 6187, 10, -4 }, { 8781, 10, -4 }, { 22109, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1128255, 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 { 50903, 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 18340193142483834423", "11445158 3 16270550476470330964", "11578080 2 18411419497183049817", "12156800 1 17681514252467146033", "13140716 1 18336255744010522326", "13692114 37 17975690598512707713", "14020679 6 17691127032961694704", "14725015 67 17834663912191622209", "15444296 121 17976260128545638302", "15968369 153 18200574935421900964", "17974551 9 17976260140903149724", "17980427 23 17913791654401529969", "19319366 153 17040914266060610268", "20764821 26 18335427811511934164", "3380486 145 18336001817291515297", "469060 322 17983273096273277021", "5171179 24 18341328903799209238", "56638632 10 17766270260422607669", "6004065 56 18049432949201792663", "9981440 41 18051373445332335368" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76481, 10, -2 }, { 91, 10, -1 }, { 751, 10, -2 }, { 221, 10, -2 }, { 534, 10, -2 }, { 616, 10, -2 }, { 42, 10, -2 }, { -448, 10, -2 }, { 331, 10, -2 }, { -164, 10, -2 }, { 78, 10, -2 }, { -62, 10, -2 }, { 53, 10, -2 }, { 287, 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 { 1672465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 205, 127, 31, 80, 189, 94, 138, 113, 159, 122, 73, 217, 49, 125, 104, 192, 75, 212, 109, 2, 195, 178, 116, 160, 196, 171, 45, 24, 47, 108, 78, 172, 48, 134, 115, 118, 132, 151, 170, 42, 98, 156, 61, 165, 175, 112, 70, 208, 88, 187, 153, 139, 34, 69, 25, 82, 89, 143, 86, 135, 174, 119, 20, 63, 200, 53, 133, 46, 149, 77, 93, 177, 111, 14, 72, 10, 144, 55, 203, 52, 211, 102, 128, 215, 64, 129, 79, 54, 136, 30, 50, 186, 87, 59, 83, 148, 182, 213, 210, 184, 8, 124, 57, 4, 84, 11, 179, 216, 158, 92, 106, 141, 173, 185, 51, 204, 194, 5, 105, 190, 7, 58, 206, 131, 62, 183, 152, 95, 41, 180, 157, 35, 9, 202, 110, 21, 140, 198, 117, 16, 44, 28, 22, 97, 188, 161, 126, 26, 214, 67, 146, 100, 17, 6, 39, 120, 18, 169, 201, 103, 168, 176, 154, 29, 19, 65, 114, 142, 56, 181, 71, 74, 96, 147, 167, 123, 32, 85, 81, 76, 145, 107, 163, 193, 155, 162, 36, 197, 207, 66, 191, 90, 121, 15, 99, 209, 60, 68, 137, 12, 40, 37, 164, 101, 43, 150, 38, 3, 33, 199, 13, 91, 166, 23, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 -0.15", "36 0.08", "37 0.18", "38 -0.15", "39 0.56", "4 -0.34", "40 0.28", "44 0.4", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.36", "8 -0.36", "9 -0.52" } }, { 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 { 1, 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 { "10", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 10 11 15 cation", "5 7 8 34 36 39 rings", "6 17 24 25 30 31 37 rings", "6 18 22 26 27 32 35 rings", "6 23 28 33 34 36 38 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }