PC-Compounds ::= { { id { id cid 59052424 }, 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 { f, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 26, 15, 23, 31, 25, 32, 7, 10, 13, 12, 14, 15, 8, 11, 33, 9, 34, 35, 10, 36, 37, 38, 39, 12, 40, 41, 42, 43, 44, 45, 46, 16, 47, 48, 17, 18, 19, 20, 21, 49, 50, 51, 22, 52, 23, 53, 24, 54, 26, 27, 25, 25, 55, 28, 29, 56, 30, 57, 30, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, 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, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 11, below 33, parity any, type tetrahedral }, planar { left 16, ltop 14, lbottom 18, right 19, rtop 52, rbottom 22, 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 }, conformers { { x { { 59915, 10, -4 }, { 43, 10, -4 }, { -2548, 10, -3 }, { -50351, 10, -4 }, { -28229, 10, -4 }, { 2683, 10, -4 }, { -1808, 10, -3 }, { -25776, 10, -4 }, { -37053, 10, -4 }, { -35356, 10, -4 }, { -12344, 10, -4 }, { -2527, 10, -4 }, { -22586, 10, -4 }, { 14958, 10, -4 }, { -3684, 10, -4 }, { 26961, 10, -4 }, { -15876, 10, -4 }, { 31699, 10, -4 }, { 33136, 10, -4 }, { -14954, 10, -4 }, { -28355, 10, -4 }, { 44508, 10, -4 }, { -26511, 10, -4 }, { -39912, 10, -4 }, { -3899, 10, -3 }, { 57563, 10, -4 }, { 42232, 10, -4 }, { 68343, 10, -4 }, { 53012, 10, -4 }, { 66067, 10, -4 }, { -12357, 10, -4 }, { -627, 10, -2 }, { -9941, 10, -4 }, { -30106, 10, -4 }, { -1932, 10, -3 }, { -46735, 10, -4 }, { -36568, 10, -4 }, { -29441, 10, -4 }, { -45017, 10, -4 }, { -2048, 10, -3 }, { -713, 10, -3 }, { 578, 10, -3 }, { -7169, 10, -4 }, { -17816, 10, -4 }, { -30515, 10, -4 }, { -15183, 10, -4 }, { 15068, 10, -4 }, { 14939, 10, -4 }, { 24474, 10, -4 }, { 41415, 10, -4 }, { 32714, 10, -4 }, { 29636, 10, -4 }, { -4974, 10, -4 }, { -29206, 10, -4 }, { -49252, 10, -4 }, { 32112, 10, -4 }, { 78507, 10, -4 }, { 51241, 10, -4 }, { 7446, 10, -3 }, { -13416, 10, -4 }, { -7584, 10, -4 }, { -6193, 10, -4 }, { -70666, 10, -4 }, { -63236, 10, -4 }, { -64631, 10, -4 } }, y { { 13375, 10, -4 }, { -14227, 10, -4 }, { -34958, 10, -4 }, { -2545, 10, -3 }, { 39193, 10, -4 }, { 3868, 10, -4 }, { 29173, 10, -4 }, { 1972, 10, -3 }, { 28135, 10, -4 }, { 41926, 10, -4 }, { 21848, 10, -4 }, { 10873, 10, -4 }, { 51366, 10, -4 }, { 9261, 10, -4 }, { -7619, 10, -4 }, { 2921, 10, -4 }, { -12306, 10, -4 }, { -992, 10, -3 }, { 767, 10, -3 }, { -21516, 10, -4 }, { -7535, 10, -4 }, { 1425, 10, -4 }, { -25957, 10, -4 }, { -11974, 10, -4 }, { -21185, 10, -4 }, { 4601, 10, -4 }, { -7723, 10, -4 }, { -1368, 10, -4 }, { -13693, 10, -4 }, { -10515, 10, -4 }, { -39331, 10, -4 }, { -2008, 10, -3 }, { 33841, 10, -4 }, { 11212, 10, -4 }, { 1575, 10, -3 }, { 23807, 10, -4 }, { 28519, 10, -4 }, { 48267, 10, -4 }, { 46767, 10, -4 }, { 17837, 10, -4 }, { 29008, 10, -4 }, { 15298, 10, -4 }, { 3833, 10, -4 }, { 49337, 10, -4 }, { 58676, 10, -4 }, { 56032, 10, -4 }, { 2016, 10, -3 }, { 7181, 10, -4 }, { -17934, 10, -4 }, { -1343, 10, -3 }, { -861, 10, -3 }, { 1689, 10, -3 }, { -24849, 10, -4 }, { -466, 10, -4 }, { -7856, 10, -4 }, { -10301, 10, -4 }, { 1106, 10, -4 }, { -20817, 10, -4 }, { -15164, 10, -4 }, { -4644, 10, -3 }, { -44736, 10, -4 }, { -31065, 10, -4 }, { -24545, 10, -4 }, { -9248, 10, -4 }, { -22918, 10, -4 } }, z { { 8859, 10, -4 }, { 28549, 10, -4 }, { -14952, 10, -4 }, { -696, 10, -3 }, { -2379, 10, -4 }, { 13648, 10, -4 }, { -5918, 10, -4 }, { -15166, 10, -4 }, { -21041, 10, -4 }, { -14884, 10, -4 }, { 6146, 10, -4 }, { 2238, 10, -4 }, { 3324, 10, -4 }, { 19604, 10, -4 }, { 18861, 10, -4 }, { 13076, 10, -4 }, { 12083, 10, -4 }, { 19396, 10, -4 }, { 208, 10, -3 }, { 1648, 10, -4 }, { 16092, 10, -4 }, { -4755, 10, -4 }, { -4778, 10, -4 }, { 9665, 10, -4 }, { -769, 10, -4 }, { -1007, 10, -4 }, { -15036, 10, -4 }, { -7544, 10, -4 }, { -21572, 10, -4 }, { -17826, 10, -4 }, { -18429, 10, -4 }, { -2253, 10, -4 }, { -11648, 10, -4 }, { -9789, 10, -4 }, { -23075, 10, -4 }, { -18257, 10, -4 }, { -3197, 10, -3 }, { -21615, 10, -4 }, { -13143, 10, -4 }, { 12257, 10, -4 }, { 12622, 10, -4 }, { -3372, 10, -4 }, { -4701, 10, -4 }, { 12964, 10, -4 }, { 5264, 10, -4 }, { -3274, 10, -4 }, { 18451, 10, -4 }, { 30363, 10, -4 }, { 17571, 10, -4 }, { 1583, 10, -3 }, { 30226, 10, -4 }, { -2497, 10, -4 }, { -1011, 10, -4 }, { 24304, 10, -4 }, { 13326, 10, -4 }, { -18068, 10, -4 }, { -4626, 10, -4 }, { -29577, 10, -4 }, { -22915, 10, -4 }, { -2669, 10, -3 }, { -10184, 10, -4 }, { -22127, 10, -4 }, { -8296, 10, -4 }, { -3792, 10, -4 }, { 8149, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038511880000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102207, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40601, 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 { "10049733 16 18340484479354621181", "105312 117 18190469246678758132", "11069576 57 16616713360413021367", "12107698 1 18261675965072313940", "12788726 201 18187638124443143187", "12954195 1 18335983082127328609", "13402501 40 17703802443857252542", "13540713 5 17677881345478082584", "13690498 29 18411706508383186988", "14910302 57 18059855103677360642", "14930077 153 18114475555510831020", "14955137 171 18118696650102523579", "15001296 14 18271247222699419990", "15276724 80 18334016124407622388", "15775530 1 17914305087245239952", "18603816 31 16486971769961283958", "19958102 18 18272937106955231694", "21033650 10 18260555502646731232", "21641784 216 17748821925675268477", "22393880 68 18410578345492926442", "22620623 9 18410290306920035768", "22907989 373 18263628616039873705", "23559900 14 17202198719072709930", "244849 19 17631715137071794072", "25147074 1 17531514387790611832", "3552219 110 14927938060575284256", "3610482 184 17460057123107175564", "46194498 28 18270682095028157328", "469060 322 12902134005693732985", "497634 4 17774738531733970400", "59755656 520 18127145077505241272", "6086070 43 18336546020245582608", "7237137 82 18260263040542660513" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6237, 10, -1 }, { 1402, 10, -2 }, { 534, 10, -2 }, { 231, 10, -2 }, { 2174, 10, -2 }, { 447, 10, -2 }, { 28, 10, -2 }, { -302, 10, -2 }, { -68, 10, -1 }, { -1106, 10, -2 }, { -266, 10, -2 }, { 82, 10, -2 }, { -61, 10, -2 }, { 192, 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 { 1310241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 265, 3, 268, 171, 103, 286, 109, 294, 187, 288, 245, 284, 196, 81, 243, 104, 234, 262, 250, 252, 11, 180, 128, 238, 65, 46, 50, 92, 293, 132, 220, 189, 157, 102, 116, 48, 274, 21, 192, 217, 112, 147, 251, 84, 256, 64, 177, 223, 292, 61, 121, 244, 190, 247, 38, 66, 283, 139, 266, 291, 106, 270, 240, 35, 77, 15, 193, 277, 170, 97, 138, 27, 125, 133, 203, 272, 111, 136, 55, 237, 276, 122, 182, 273, 210, 135, 227, 146, 93, 226, 145, 155, 249, 60, 82, 99, 198, 269, 230, 108, 110, 205, 62, 163, 239, 137, 74, 131, 34, 197, 123, 47, 124, 181, 20, 56, 267, 141, 115, 264, 169, 248, 75, 89, 40, 118, 33, 29, 58, 94, 216, 114, 71, 57, 113, 285, 222, 91, 225, 200, 213, 59, 149, 95, 42, 178, 233, 96, 63, 228, 37, 5, 183, 13, 229, 206, 232, 204, 275, 231, 278, 254, 159, 271, 45, 158, 195, 80, 117, 199, 90, 184, 134, 287, 28, 7, 221, 101, 279, 242, 8, 22, 54, 26, 119, 289, 246, 52, 173, 218, 160, 68, 88, 166, 18, 253, 214, 261, 72, 153, 73, 202, 236, 241, 175, 1, 41, 127, 107, 219, 167, 148, 207, 87, 194, 168, 105, 280, 86, 201, 120, 188, 143, 140, 4, 151, 17, 76, 25, 30, 186, 211, 224, 85, 6, 16, 258, 39, 24, 130, 235, 51, 215, 174, 179, 162, 150, 185, 49, 23, 260, 78, 14, 208, 126, 36, 212, 154, 100, 98, 281, 156, 263, 152, 32, 161, 83, 144, 209, 70, 9, 142, 282, 172, 259, 255, 43, 53, 31, 44, 176, 290, 12, 164, 191, 129, 2, 165, 69, 67, 19, 79, 257 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "10 0.27", "12 0.3", "13 0.27", "14 0.44", "15 0.54", "16 -0.28", "17 0.09", "18 0.14", "19 -0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.03", "23 0.08", "24 -0.15", "25 0.08", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "4 -0.36", "5 -0.81", "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 -0.66", "7 0.27" } }, { 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 { 11, 10, 0 } }, { 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 { "8", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 5 7 8 9 10 rings", "6 17 20 21 23 24 25 rings", "6 22 26 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }