PC-Compounds ::= { { id { id cid 56642899 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 27 }, aid2 { 25, 43, 26, 44, 22, 8, 10, 15, 6, 20, 22, 39, 8, 9, 11, 12, 10, 13, 14, 16, 28, 17, 29, 18, 30, 19, 31, 32, 33, 34, 17, 20, 35, 19, 36, 37, 38, 22, 23, 24, 26, 40, 25, 41, 27, 27, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 20, rtop 16, rbottom 38, parity same, 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 }, conformers { { x { { 69283, 10, -4 }, { 77221, 10, -4 }, { 27363, 10, -4 }, { -52875, 10, -4 }, { 9786, 10, -4 }, { 23207, 10, -4 }, { -32813, 10, -4 }, { -39369, 10, -4 }, { -42864, 10, -4 }, { -55267, 10, -4 }, { -18707, 10, -4 }, { -32535, 10, -4 }, { -42539, 10, -4 }, { -67385, 10, -4 }, { -63195, 10, -4 }, { -11733, 10, -4 }, { -18566, 10, -4 }, { -54575, 10, -4 }, { -66804, 10, -4 }, { 2816, 10, -4 }, { 45978, 10, -4 }, { 31364, 10, -4 }, { 54846, 10, -4 }, { 5083, 10, -3 }, { 64549, 10, -4 }, { 68565, 10, -4 }, { 73417, 10, -4 }, { -13517, 10, -4 }, { -37739, 10, -4 }, { -3308, 10, -3 }, { -76973, 10, -4 }, { -65635, 10, -4 }, { -59593, 10, -4 }, { -72016, 10, -4 }, { -13107, 10, -4 }, { -54359, 10, -4 }, { -7604, 10, -3 }, { 7831, 10, -4 }, { 26632, 10, -4 }, { 51121, 10, -4 }, { 44173, 10, -4 }, { 8411, 10, -3 }, { 61788, 10, -4 }, { 72159, 10, -4 } }, y { { 22524, 10, -4 }, { -21273, 10, -4 }, { -18603, 10, -4 }, { 11028, 10, -4 }, { 2233, 10, -4 }, { 403, 10, -3 }, { 1345, 10, -4 }, { 13585, 10, -4 }, { -8775, 10, -4 }, { -2424, 10, -4 }, { 1208, 10, -4 }, { 25718, 10, -4 }, { -22789, 10, -4 }, { -9375, 10, -4 }, { 21146, 10, -4 }, { 13263, 10, -4 }, { 25326, 10, -4 }, { -29879, 10, -4 }, { -2325, 10, -3 }, { 13179, 10, -4 }, { -4376, 10, -4 }, { -706, 10, -3 }, { -14201, 10, -4 }, { 7965, 10, -4 }, { 10482, 10, -4 }, { -11684, 10, -4 }, { 658, 10, -4 }, { -8276, 10, -4 }, { 3517, 10, -3 }, { -28103, 10, -4 }, { -4338, 10, -4 }, { 22328, 10, -4 }, { 30569, 10, -4 }, { 1806, 10, -3 }, { 34674, 10, -4 }, { -40676, 10, -4 }, { -28942, 10, -4 }, { 22977, 10, -4 }, { 13471, 10, -4 }, { -23825, 10, -4 }, { 15687, 10, -4 }, { 2619, 10, -4 }, { 28117, 10, -4 }, { -29157, 10, -4 } }, z { { -8955, 10, -4 }, { 8292, 10, -4 }, { -1845, 10, -4 }, { 1275, 10, -4 }, { 468, 10, -4 }, { 676, 10, -4 }, { 253, 10, -4 }, { 1615, 10, -4 }, { -931, 10, -4 }, { -263, 10, -4 }, { 287, 10, -4 }, { 3012, 10, -4 }, { -2518, 10, -4 }, { -1104, 10, -4 }, { 2388, 10, -4 }, { 167, 10, -3 }, { 301, 10, -3 }, { -337, 10, -3 }, { -2671, 10, -4 }, { 1685, 10, -4 }, { -48, 10, -3 }, { -556, 10, -4 }, { 3923, 10, -4 }, { -4808, 10, -4 }, { -4731, 10, -4 }, { 4002, 10, -4 }, { -326, 10, -4 }, { -771, 10, -4 }, { 4111, 10, -4 }, { -308, 10, -3 }, { -524, 10, -4 }, { 12973, 10, -4 }, { -1799, 10, -4 }, { -3266, 10, -4 }, { 4091, 10, -4 }, { -4588, 10, -4 }, { -3342, 10, -4 }, { 2783, 10, -4 }, { 2111, 10, -4 }, { 735, 10, -3 }, { -8561, 10, -4 }, { -266, 10, -4 }, { -11625, 10, -4 }, { 10904, 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 "03604D5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705252, 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 { 50931, 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 { "10299344 5 18409450288668462866", "10319926 262 18201990028377795673", "10411042 1 18268428126814955303", "10595046 47 18408324372140985272", "10939801 23 18270118049810466590", "11135926 11 18261667074305836311", "11315181 36 18408323302894543085", "11524674 6 16630806625558503951", "117089 54 17829895687578057299", "11719270 70 18201436948686799854", "11724838 91 18334575759806463948", "11963148 33 18413100646284166150", "11991303 11 14418146139813138032", "12166972 35 18040156215111162924", "12236239 1 18334014982220362052", "12516196 113 18131913758435112592", "12643181 29 18411694353947512049", "13288520 33 18413107278050254477", "1361 4 18412262814028314046", "13631057 29 18341893000255308011", "14394314 77 18335986368373480657", "14461889 52 18341607162219611474", "15183329 4 7997971288902693566", "15352257 5 18342738533086776010", "15461852 350 18411144632646343550", "1577012 14 18334299769002070868", "15927050 60 17481419800642999652", "16989713 51 17703218637647825719", "17780758 139 17846787304410011401", "18608769 82 18271804648453843362", "20028762 73 18337107879061480730", "21130935 74 18269834230119469410", "21223535 225 15719380708283529709", "21267235 1 18337955692809739507", "21315763 28 18409166593879338954", "21623969 137 17275389785366271030", "21781051 124 17703801310549940990", "22149856 69 17631748088092361658", "23081809 10 18114189627101173292", "23522609 53 18194714576859019624", "23559900 14 18341606053591236241", "3004659 81 18187358874422904721", "335352 9 18412539930530298901", "34797466 226 17346324825852210812", "397830 11 17631435912752443626", "4015057 19 17604441802489485080", "4073 2 18114188561722606362", "4325135 7 18408605864165631524", "439807 62 18411136952342764131", "4625314 4 18411137992073379716", "54039377 194 18261960756254783603", "559249 180 18410572873667525079", "5969126 39 17385716976482907061", "67856867 119 18335426819380393996", "68570916 9 18409169930657887268", "99344 41 18337670815686654602", "999808 66 17968387835749662403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 2456, 10, -2 }, { 297, 10, -2 }, { 69, 10, -2 }, { 2819, 10, -2 }, { 29, 10, -2 }, { 1, 10, -2 }, { 806, 10, -2 }, { 51, 10, -2 }, { -362, 10, -2 }, { -1, 10, -2 }, { 42, 10, -2 }, { -1, 10, -2 }, { -197, 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 { 116672, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 8, 5, 7, 3, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.26", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.3", "21 0.09", "22 0.54", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "39 0.37", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "5 -0.51", "6 -0.37", "8 -0.15" } }, { 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 { 4, 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 { "10", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 donor", "5 4 7 8 9 10 rings", "6 21 23 24 25 26 27 rings", "6 7 8 11 12 16 17 rings", "6 9 10 13 14 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }