PC-Compounds ::= { { id { id cid 67694199 }, 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 }, element { s, o, o, 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, 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, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 30 }, aid2 { 20, 29, 15, 19, 18, 23, 17, 20, 29, 31, 13, 15, 17, 11, 29, 41, 31, 49, 50, 12, 20, 32, 14, 33, 34, 18, 35, 36, 21, 22, 37, 38, 17, 19, 24, 39, 40, 27, 25, 42, 26, 43, 25, 26, 28, 44, 45, 46, 30, 47, 30, 31, 48 }, order { single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 20, below 32, 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 }, conformers { { x { { -66936, 10, -4 }, { 3436, 10, -3 }, { 3767, 10, -4 }, { 3181, 10, -3 }, { -72012, 10, -4 }, { -46382, 10, -4 }, { 45046, 10, -4 }, { 26889, 10, -4 }, { -42669, 10, -4 }, { 50975, 10, -4 }, { -48871, 10, -4 }, { -47112, 10, -4 }, { 22176, 10, -4 }, { -33691, 10, -4 }, { 2428, 10, -3 }, { 35434, 10, -4 }, { 31173, 10, -4 }, { 7146, 10, -4 }, { 36966, 10, -4 }, { -63423, 10, -4 }, { -31748, 10, -4 }, { -23073, 10, -4 }, { -8574, 10, -4 }, { 3848, 10, -3 }, { -1919, 10, -3 }, { -10515, 10, -4 }, { 41791, 10, -4 }, { 43097, 10, -4 }, { -50267, 10, -4 }, { 44786, 10, -4 }, { 46286, 10, -4 }, { -44615, 10, -4 }, { -48824, 10, -4 }, { -54778, 10, -4 }, { 27163, 10, -4 }, { 25146, 10, -4 }, { 24106, 10, -4 }, { 14487, 10, -4 }, { 3978, 10, -4 }, { 2317, 10, -4 }, { -32645, 10, -4 }, { -39951, 10, -4 }, { -24446, 10, -4 }, { 37298, 10, -4 }, { -18179, 10, -4 }, { -2273, 10, -4 }, { 43168, 10, -4 }, { 48404, 10, -4 }, { 52325, 10, -4 }, { 53336, 10, -4 } }, y { { 24726, 10, -4 }, { -9943, 10, -4 }, { -2864, 10, -3 }, { -17231, 10, -4 }, { -934, 10, -4 }, { 40461, 10, -4 }, { 30612, 10, -4 }, { -23741, 10, -4 }, { 17541, 10, -4 }, { 43694, 10, -4 }, { 4607, 10, -4 }, { -4124, 10, -4 }, { -37044, 10, -4 }, { -10598, 10, -4 }, { -18955, 10, -4 }, { -1697, 10, -4 }, { -14868, 10, -4 }, { -37261, 10, -4 }, { 4, 10, -3 }, { 754, 10, -3 }, { -23121, 10, -4 }, { -4125, 10, -4 }, { -22698, 10, -4 }, { 8755, 10, -4 }, { -29172, 10, -4 }, { -10175, 10, -4 }, { 12116, 10, -4 }, { 20905, 10, -4 }, { 28931, 10, -4 }, { 22571, 10, -4 }, { 31829, 10, -4 }, { 55, 10, -4 }, { 1711, 10, -4 }, { -1199, 10, -3 }, { -40142, 10, -4 }, { -44024, 10, -4 }, { -27446, 10, -4 }, { -14015, 10, -4 }, { -47455, 10, -4 }, { -342, 10, -2 }, { 18259, 10, -4 }, { -28283, 10, -4 }, { 5625, 10, -4 }, { 7377, 10, -4 }, { -39045, 10, -4 }, { -5087, 10, -4 }, { 13468, 10, -4 }, { 31686, 10, -4 }, { 4553, 10, -3 }, { 51444, 10, -4 } }, z { { -6779, 10, -4 }, { -24495, 10, -4 }, { 1, 10, 0 }, { 15457, 10, -4 }, { -8956, 10, -4 }, { -2406, 10, -4 }, { 23306, 10, -4 }, { -6373, 10, -4 }, { -2687, 10, -4 }, { 5431, 10, -4 }, { -4385, 10, -4 }, { 8014, 10, -4 }, { -2897, 10, -4 }, { 854, 10, -3 }, { -19852, 10, -4 }, { -1744, 10, -4 }, { 3439, 10, -4 }, { -788, 10, -4 }, { -1551, 10, -3 }, { -6978, 10, -4 }, { 271, 10, -3 }, { 14859, 10, -4 }, { 9525, 10, -4 }, { 7021, 10, -4 }, { 3203, 10, -4 }, { 15353, 10, -4 }, { -20551, 10, -4 }, { 1935, 10, -4 }, { -3568, 10, -4 }, { -11815, 10, -4 }, { 10993, 10, -4 }, { -13399, 10, -4 }, { 17166, 10, -4 }, { 8229, 10, -4 }, { 636, 10, -3 }, { -10795, 10, -4 }, { -26759, 10, -4 }, { -20095, 10, -4 }, { 1692, 10, -4 }, { -10157, 10, -4 }, { -124, 10, -3 }, { -221, 10, -3 }, { 19458, 10, -4 }, { 17738, 10, -4 }, { -1204, 10, -4 }, { 2028, 10, -3 }, { -31245, 10, -4 }, { -16416, 10, -4 }, { -4426, 10, -4 }, { 1155, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0408EE7700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844518, 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 { 50782, 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 { "10498660 4 18270696379715006562", "10675989 125 18339643330524219625", "10842077 115 17027094650535071149", "10928967 22 11455630771614110271", "11331351 85 17109869051450100099", "11720765 8 18128548055244343806", "11828042 207 17687432725754501973", "12047536 79 12251902590667758247", "12422481 6 16588014676624381903", "12633257 1 15068624932525094746", "14187579 7 18269275673680344569", "14251764 30 9222965784646593272", "14468879 13 18115039583522174963", "14739800 52 18041551443710866371", "15082195 135 18269552737567016643", "15721738 15 18129666287863753579", "15979999 66 17838060303995133030", "16708801 149 18113620062803645365", "16988056 13 18196094339940561406", "19053607 189 18187931711027824692", "20715895 44 18336542716307884483", "21049683 118 17241048700363303419", "21388113 180 18411701010419327457", "21968339 14 17775004596615968472", "23559900 14 18200322021983970666", "2838139 119 18262232215050949803", "34797466 226 18130791136205521303", "376196 1 18409172116569965834", "3862424 121 15840973599413820637", "44249763 50 17986383614736755825", "44317340 157 18268717121846871699", "508180 173 17976275546882346290", "5223283 242 17195469395063520319", "550186 72 18191592054863125795", "550186 83 16298681494409838692", "56633871 153 10737283576123136857", "57091435 61 18187365394241542131", "5951187 136 18342177722121786430", "6036956 94 17324645973471508797", "9849439 229 18261951963459540706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59166, 10, -2 }, { 1653, 10, -2 }, { 551, 10, -2 }, { 178, 10, -2 }, { 1999, 10, -2 }, { 172, 10, -2 }, { 27, 10, -2 }, { 179, 10, -1 }, { 34, 10, -1 }, { -299, 10, -2 }, { -84, 10, -2 }, { -231, 10, -2 }, { 23, 10, -2 }, { 304, 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 { 1276304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 198, 158, 122, 97, 161, 233, 35, 73, 111, 120, 142, 22, 96, 130, 6, 146, 33, 29, 66, 40, 62, 101, 50, 136, 199, 43, 117, 210, 209, 93, 143, 211, 231, 187, 223, 154, 217, 64, 26, 191, 59, 134, 76, 65, 107, 184, 124, 42, 216, 79, 208, 31, 38, 224, 179, 12, 140, 155, 11, 10, 193, 49, 197, 147, 60, 48, 77, 138, 16, 153, 30, 123, 166, 72, 228, 82, 182, 206, 36, 183, 86, 131, 168, 177, 75, 141, 195, 129, 28, 45, 204, 128, 24, 57, 194, 71, 126, 162, 18, 114, 125, 157, 118, 139, 25, 9, 113, 163, 116, 15, 106, 181, 61, 169, 52, 34, 149, 196, 218, 55, 100, 220, 102, 229, 69, 19, 152, 104, 23, 95, 227, 63, 53, 221, 207, 230, 109, 176, 185, 178, 205, 167, 172, 70, 27, 14, 105, 232, 103, 21, 121, 212, 67, 108, 135, 201, 145, 119, 203, 214, 174, 188, 173, 213, 219, 80, 165, 170, 85, 68, 189, 171, 175, 133, 54, 225, 115, 3, 39, 156, 37, 88, 226, 78, 192, 4, 98, 41, 92, 32, 84, 74, 46, 137, 160, 99, 8, 186, 13, 112, 150, 89, 17, 190, 83, 51, 132, 2, 47, 222, 20, 148, 81, 110, 200, 90, 164, 58, 5, 151, 202, 44, 94, 144, 87, 91, 180, 159, 7, 215, 127, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.28", "10 -0.8", "11 0.36", "12 0.14", "13 0.3", "14 -0.14", "15 0.58", "16 0.09", "17 0.54", "18 0.28", "19 0.08", "2 -0.36", "20 0.65", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.77", "3 -0.36", "30 -0.15", "31 0.54", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.37", "6 -0.57", "7 -0.57", "8 -0.66", "9 -0.73" } }, { 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 { 82, 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 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "1 9 donor", "5 1 9 11 20 29 rings", "6 14 21 22 23 25 26 rings", "6 16 19 24 27 28 30 rings", "6 2 8 15 16 17 19 rings" } } }, count { heavy-atom 31, 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 8 } } }