PC-Compounds ::= { { id { id cid 2977 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 10, 14, 46, 4, 5, 6, 24, 7, 8, 25, 11, 12, 13, 26, 27, 9, 28, 29, 10, 14, 13, 16, 15, 30, 31, 32, 33, 34, 35, 36, 18, 17, 37, 38, 39, 40, 18, 19, 41, 20, 42, 43, 21, 44, 45, 22, 47, 48, 23, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 8, below 25, 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 }, conformers { { x { { -6906, 10, -4 }, { -1704, 10, -4 }, { -25473, 10, -4 }, { -20056, 10, -4 }, { -21221, 10, -4 }, { -40492, 10, -4 }, { -28522, 10, -4 }, { -5695, 10, -4 }, { -43353, 10, -4 }, { -171, 10, -4 }, { -24264, 10, -4 }, { -27793, 10, -4 }, { -48613, 10, -4 }, { 2376, 10, -4 }, { 13223, 10, -4 }, { -51966, 10, -4 }, { 21129, 10, -4 }, { 15701, 10, -4 }, { 3541, 10, -3 }, { 45269, 10, -4 }, { 59875, 10, -4 }, { 69354, 10, -4 }, { 83892, 10, -4 }, { -2038, 10, -3 }, { -20228, 10, -4 }, { -41549, 10, -4 }, { -45049, 10, -4 }, { -2531, 10, -3 }, { -26616, 10, -4 }, { -34984, 10, -4 }, { -19773, 10, -4 }, { -19837, 10, -4 }, { -24704, 10, -4 }, { -3871, 10, -3 }, { -24597, 10, -4 }, { -59406, 10, -4 }, { 17461, 10, -4 }, { -50506, 10, -4 }, { -62619, 10, -4 }, { -49379, 10, -4 }, { 21964, 10, -4 }, { 36489, 10, -4 }, { 38273, 10, -4 }, { 42784, 10, -4 }, { 4402, 10, -3 }, { 5457, 10, -4 }, { 61229, 10, -4 }, { 62326, 10, -4 }, { 67106, 10, -4 }, { 67867, 10, -4 }, { 86546, 10, -4 }, { 90492, 10, -4 }, { 85801, 10, -4 } }, y { { 18965, 10, -4 }, { -2832, 10, -3 }, { 8498, 10, -4 }, { -563, 10, -3 }, { 18923, 10, -4 }, { 7986, 10, -4 }, { -13895, 10, -4 }, { -4873, 10, -4 }, { -11556, 10, -4 }, { 7108, 10, -4 }, { 33209, 10, -4 }, { 17386, 10, -4 }, { -1717, 10, -4 }, { -16363, 10, -4 }, { 7585, 10, -4 }, { -20879, 10, -4 }, { -3885, 10, -4 }, { -15875, 10, -4 }, { -3265, 10, -4 }, { 224, 10, -4 }, { 114, 10, -4 }, { 3367, 10, -4 }, { 2895, 10, -4 }, { 11753, 10, -4 }, { -10955, 10, -4 }, { 5106, 10, -4 }, { 17891, 10, -4 }, { -12155, 10, -4 }, { -24546, 10, -4 }, { 35283, 10, -4 }, { 40692, 10, -4 }, { 34911, 10, -4 }, { 25562, 10, -4 }, { 17546, 10, -4 }, { 8274, 10, -4 }, { -512, 10, -4 }, { 16992, 10, -4 }, { -31206, 10, -4 }, { -18537, 10, -4 }, { -20247, 10, -4 }, { -24756, 10, -4 }, { 4055, 10, -4 }, { -1289, 10, -3 }, { 1011, 10, -3 }, { -6938, 10, -4 }, { -34867, 10, -4 }, { 7411, 10, -4 }, { -9756, 10, -4 }, { 13337, 10, -4 }, { -3787, 10, -4 }, { -7059, 10, -4 }, { 5265, 10, -4 }, { 10151, 10, -4 } }, z { { 3014, 10, -4 }, { -7702, 10, -4 }, { -9731, 10, -4 }, { -6802, 10, -4 }, { 1045, 10, -4 }, { -13174, 10, -4 }, { 3107, 10, -4 }, { -227, 10, -3 }, { 2261, 10, -4 }, { 2329, 10, -4 }, { -3953, 10, -4 }, { 14824, 10, -4 }, { -5184, 10, -4 }, { -2662, 10, -4 }, { 6354, 10, -4 }, { 10265, 10, -4 }, { 5939, 10, -4 }, { 1433, 10, -4 }, { 1019, 10, -3 }, { -1114, 10, -4 }, { 3502, 10, -4 }, { -8048, 10, -4 }, { -3623, 10, -4 }, { -18956, 10, -4 }, { -16437, 10, -4 }, { -23718, 10, -4 }, { -12342, 10, -4 }, { 13444, 10, -4 }, { 1221, 10, -4 }, { -453, 10, -3 }, { 2695, 10, -4 }, { -13835, 10, -4 }, { 21458, 10, -4 }, { 14244, 10, -4 }, { 1992, 10, -3 }, { -5666, 10, -4 }, { 9807, 10, -4 }, { 6935, 10, -4 }, { 9288, 10, -4 }, { 20885, 10, -4 }, { 965, 10, -4 }, { 18305, 10, -4 }, { 14636, 10, -4 }, { -5181, 10, -4 }, { -9337, 10, -4 }, { -7087, 10, -4 }, { 11575, 10, -4 }, { 7609, 10, -4 }, { -12011, 10, -4 }, { -1622, 10, -3 }, { 79, 10, -4 }, { -12027, 10, -4 }, { 4349, 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 "00000BA10000001B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586437, 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 { 40663, 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 { "10366900 7 18200577143256552715", "10411042 1 18050848024740447127", "10591671 39 18334583460218725606", "10670039 82 18411417277118046012", "10730089 173 18410011044510677038", "10906281 52 18269270154641763357", "11315181 36 18186240636648287692", "11578080 2 17170377529777910911", "12011746 2 18342167878167546055", "12166972 35 17676490592366417068", "12236239 1 17822005402962201002", "12390115 104 18131076974320346168", "12403259 415 17988914575104411912", "12596602 18 17675918794695599434", "12616971 3 12895066341293237432", "13140716 1 18054502775451994203", "13288520 33 18411136952427309373", "13631057 29 17894912983507163171", "14787075 74 18114179808431680739", "15042514 8 18197496435697618367", "15183329 4 18410858716932119422", "16945 1 18340481193413950005", "17093844 174 9367341518803418588", "17980427 23 17822020769722495836", "18335252 98 18334582360675845530", "18608769 82 18341050826189290922", "18681886 176 18262232326572426048", "19427546 20 18260545593846527541", "21236236 1 18343303639140036848", "21267235 1 18339924922018824135", "2297311 6 18411420634874642436", "23366157 5 17901948535101615946", "23402539 116 18272642484877724367", "23559900 14 18336815472511819361", "2748010 2 18057036905236001815", "335352 9 18409441502109536821", "34797466 226 17846508080270989796", "350125 39 18412826893193767280", "4325135 7 17749108906636372622", "497634 4 18113614565002309012", "5104073 3 18270111302221737834", "5486654 2 18409725175345066327", "59755656 215 18131633370201191918", "59755656 520 14764346050304636908", "9709674 26 18197208149419286279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 1485, 10, -2 }, { 249, 10, -2 }, { 107, 10, -2 }, { 3498, 10, -2 }, { 72, 10, -2 }, { 7, 10, -2 }, { -44, 10, -2 }, { -169, 10, -2 }, { -348, 10, -2 }, { 3, 10, -2 }, { -56, 10, -2 }, { 12, 10, -2 }, { 36, 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 { 968181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2596, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 27, 38, 40, 5, 44, 17, 49, 10, 46, 47, 29, 45, 12, 39, 48, 26, 15, 25, 32, 11, 34, 3, 20, 31, 43, 41, 22, 42, 33, 28, 2, 35, 37, 13, 9, 24, 6, 16, 30, 18, 21, 23, 8, 36, 4, 14, 19, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.08", "13 -0.29", "14 0.08", "15 -0.15", "16 0.14", "17 -0.14", "18 -0.15", "19 0.14", "2 -0.53", "36 0.15", "37 0.15", "4 0.14", "41 0.15", "46 0.45", "5 0.28", "6 0.14", "7 0.14", "8 -0.14", "9 -0.28" } }, { 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 { 48, 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 { "8", "1 1 acceptor", "1 2 donor", "1 23 hydrophobe", "3 5 11 12 hydrophobe", "4 19 20 21 22 hydrophobe", "6 1 3 4 5 8 10 rings", "6 3 4 6 7 9 13 rings", "6 8 10 14 15 17 18 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }