PC-Compounds ::= { { id { id cid 69408923 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 7, 13, 7, 16, 4, 10, 20, 5, 21, 22, 6, 23, 24, 9, 25, 26, 8, 12, 15, 27, 11, 28, 29, 30, 31, 32, 14, 33, 34, 18, 35, 36, 16, 37, 17, 38, 39, 40, 41, 42, 43, 19, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 15, below 27, 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 }, conformers { { x { { -1981, 10, -3 }, { -31228, 10, -4 }, { -14784, 10, -4 }, { -16, 10, -3 }, { 9668, 10, -4 }, { 24122, 10, -4 }, { -2909, 10, -3 }, { -35634, 10, -4 }, { 33909, 10, -4 }, { -2396, 10, -3 }, { 48564, 10, -4 }, { -50173, 10, -4 }, { -15775, 10, -4 }, { 5838, 10, -3 }, { -27318, 10, -4 }, { -22958, 10, -4 }, { 7301, 10, -3 }, { -59625, 10, -4 }, { 8286, 10, -3 }, { -15233, 10, -4 }, { 77, 10, -3 }, { 2699, 10, -4 }, { 8609, 10, -4 }, { 749, 10, -3 }, { 26606, 10, -4 }, { 25189, 10, -4 }, { -36531, 10, -4 }, { 31444, 10, -4 }, { 32653, 10, -4 }, { -34365, 10, -4 }, { -20852, 10, -4 }, { -23722, 10, -4 }, { 50922, 10, -4 }, { 49948, 10, -4 }, { -50205, 10, -4 }, { -54032, 10, -4 }, { -8544, 10, -4 }, { 55991, 10, -4 }, { 57041, 10, -4 }, { -26603, 10, -4 }, { -31926, 10, -4 }, { -17117, 10, -4 }, { -22624, 10, -4 }, { 74489, 10, -4 }, { 7531, 10, -3 }, { -59759, 10, -4 }, { -69816, 10, -4 }, { -56788, 10, -4 }, { 81932, 10, -4 }, { 93129, 10, -4 }, { 81099, 10, -4 } }, y { { -417, 10, -3 }, { 13032, 10, -4 }, { -14633, 10, -4 }, { -18846, 10, -4 }, { -7096, 10, -4 }, { -11855, 10, -4 }, { 5572, 10, -4 }, { 7102, 10, -4 }, { -98, 10, -4 }, { -26922, 10, -4 }, { -4333, 10, -4 }, { 12703, 10, -4 }, { -2837, 10, -4 }, { 7357, 10, -4 }, { 15956, 10, -4 }, { 7842, 10, -4 }, { 3121, 10, -4 }, { 3549, 10, -4 }, { 14558, 10, -4 }, { -9875, 10, -4 }, { -23845, 10, -4 }, { -26281, 10, -4 }, { -2076, 10, -4 }, { 36, 10, -3 }, { -19, 10, -1 }, { -17124, 10, -4 }, { -2705, 10, -4 }, { 7003, 10, -4 }, { 5258, 10, -4 }, { -2418, 10, -3 }, { -34152, 10, -4 }, { -3191, 10, -3 }, { -11771, 10, -4 }, { -9272, 10, -4 }, { 22638, 10, -4 }, { 13912, 10, -4 }, { -9342, 10, -4 }, { 14883, 10, -4 }, { 12186, 10, -4 }, { 26211, 10, -4 }, { 16304, 10, -4 }, { 12153, 10, -4 }, { 12033, 10, -4 }, { -1266, 10, -4 }, { -4723, 10, -4 }, { -649, 10, -3 }, { 753, 10, -3 }, { 2692, 10, -4 }, { 18908, 10, -4 }, { 10976, 10, -4 }, { 22463, 10, -4 } }, z { { -5133, 10, -4 }, { -13314, 10, -4 }, { 4665, 10, -4 }, { 2084, 10, -4 }, { 2815, 10, -4 }, { 1127, 10, -4 }, { -2703, 10, -4 }, { 10451, 10, -4 }, { 1569, 10, -4 }, { 4556, 10, -4 }, { 145, 10, -4 }, { 9845, 10, -4 }, { -1812, 10, -3 }, { 1322, 10, -4 }, { 2006, 10, -3 }, { -2296, 10, -3 }, { -222, 10, -4 }, { 2159, 10, -4 }, { 1652, 10, -4 }, { 14511, 10, -4 }, { -7635, 10, -4 }, { 964, 10, -3 }, { 12511, 10, -4 }, { -4889, 10, -4 }, { 9067, 10, -4 }, { -8431, 10, -4 }, { 15272, 10, -4 }, { -6422, 10, -4 }, { 11062, 10, -4 }, { 6564, 10, -4 }, { 12167, 10, -4 }, { -5196, 10, -4 }, { 7856, 10, -4 }, { -9551, 10, -4 }, { 5195, 10, -4 }, { 20041, 10, -4 }, { -22824, 10, -4 }, { -6292, 10, -4 }, { 11081, 10, -4 }, { 16262, 10, -4 }, { 29988, 10, -4 }, { 2121, 10, -3 }, { -3291, 10, -3 }, { -10162, 10, -4 }, { 7088, 10, -4 }, { 6523, 10, -4 }, { 2536, 10, -4 }, { -837, 10, -3 }, { 11654, 10, -4 }, { 428, 10, -4 }, { -571, 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 "0423189B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101718, 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 { 25373, 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 { "10 15 17240202145292538500", "106641 1 18041286530154078323", "10730089 173 17346600750886877088", "107951 10 16559029385241673919", "12403259 118 16298671590030585695", "14251752 14 16415482615356229180", "14251764 18 18334010614708139962", "14251764 75 17340425734529872232", "15183329 4 14979963554051900126", "15501527 16 18260827103546433910", "15716309 27 11602539832459692864", "15778101 99 18411422830236258410", "17870717 6 13758352276017219508", "18335252 98 17989211460308131975", "200 152 8286193946692381471", "20281389 69 18113896062134253168", "20645477 56 18186235126242248270", "21756936 100 18202563960335420691", "22224240 67 18113340799739859899", "23198884 109 17988927755942207438", "27216 239 17386282099953127373", "5104073 3 16516516695629958328", "531348 171 16558477383718948038", "59682541 35 18335433382960094251", "59755656 520 18413105052355647854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38105, 10, -2 }, { 1752, 10, -2 }, { 196, 10, -2 }, { 152, 10, -2 }, { 4183, 10, -2 }, { 91, 10, -2 }, { 68, 10, -2 }, { -1028, 10, -2 }, { -213, 10, -2 }, { -116, 10, -2 }, { -59, 10, -2 }, { -228, 10, -2 }, { -6, 10, -1 }, { -27, 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 { 729878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2367, 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, 62, 46, 4, 69, 36, 75, 24, 64, 123, 98, 33, 23, 125, 55, 16, 95, 18, 119, 74, 44, 63, 88, 82, 84, 47, 113, 11, 110, 61, 20, 56, 60, 35, 120, 29, 100, 78, 25, 37, 77, 70, 52, 38, 80, 90, 42, 5, 65, 76, 28, 30, 14, 3, 58, 51, 27, 57, 49, 106, 9, 112, 101, 2, 59, 97, 48, 118, 127, 126, 21, 17, 99, 15, 86, 40, 54, 45, 121, 53, 111, 117, 103, 26, 32, 104, 115, 13, 109, 68, 10, 128, 72, 31, 8, 96, 116, 114, 7, 81, 102, 89, 19, 105, 50, 93, 34, 85, 22, 124, 12, 94, 73, 79, 39, 108, 87, 6, 83, 41, 67, 91, 66, 43, 71, 92, 107, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 0.05", "13 -0.3", "16 0.08", "2 -0.57", "3 0.26", "37 0.15", "43 0.15", "7 0.01", "8 0.18" } }, { 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 { "5", "1 15 hydrophobe", "1 18 hydrophobe", "1 19 hydrophobe", "3 1 2 7 cation", "5 1 2 7 13 16 rings" } } }, count { heavy-atom 19, 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 2 } } }