PC-Compounds ::= { { id { id cid 70551838 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 8, 16, 8, 15, 5, 6, 7, 8, 9, 10, 18, 19, 20, 21, 22, 23, 12, 24, 13, 25, 12, 13, 14, 26, 27, 15, 28, 29, 17, 30, 31, 32, 33, 34, 35 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 40577, 10, -4 }, { 21508, 10, -4 }, { -35644, 10, -4 }, { 22053, 10, -4 }, { 676, 10, -3 }, { 27905, 10, -4 }, { 26792, 10, -4 }, { 27682, 10, -4 }, { 1122, 10, -4 }, { -1468, 10, -4 }, { -20969, 10, -4 }, { -12742, 10, -4 }, { -15332, 10, -4 }, { -35795, 10, -4 }, { -42217, 10, -4 }, { 4702, 10, -3 }, { -5725, 10, -3 }, { 23084, 10, -4 }, { 26642, 10, -4 }, { 38657, 10, -4 }, { 23659, 10, -4 }, { 23078, 10, -4 }, { 37741, 10, -4 }, { 7347, 10, -4 }, { 2395, 10, -4 }, { -17013, 10, -4 }, { -21641, 10, -4 }, { -40329, 10, -4 }, { -38469, 10, -4 }, { 57187, 10, -4 }, { 47562, 10, -4 }, { 41687, 10, -4 }, { -61616, 10, -4 }, { -60658, 10, -4 }, { -60453, 10, -4 } }, y { { 7347, 10, -4 }, { 16399, 10, -4 }, { 15618, 10, -4 }, { -7447, 10, -4 }, { -6911, 10, -4 }, { -15171, 10, -4 }, { -14487, 10, -4 }, { 6867, 10, -4 }, { -451, 10, -4 }, { -12859, 10, -4 }, { -5887, 10, -4 }, { 62, 10, -4 }, { -12346, 10, -4 }, { -5331, 10, -4 }, { 6835, 10, -4 }, { 20092, 10, -4 }, { 7671, 10, -4 }, { -24951, 10, -4 }, { -968, 10, -3 }, { -16968, 10, -4 }, { -24986, 10, -4 }, { -9441, 10, -4 }, { -14402, 10, -4 }, { 4309, 10, -4 }, { -18001, 10, -4 }, { 5156, 10, -4 }, { -16999, 10, -4 }, { -14313, 10, -4 }, { -5278, 10, -4 }, { 19061, 10, -4 }, { 23276, 10, -4 }, { 27497, 10, -4 }, { -924, 10, -4 }, { 16835, 10, -4 }, { 7846, 10, -4 } }, z { { -2626, 10, -4 }, { 6466, 10, -4 }, { 7072, 10, -4 }, { 994, 10, -4 }, { -607, 10, -4 }, { -1104, 10, -3 }, { 13884, 10, -4 }, { 1836, 10, -4 }, { -1161, 10, -3 }, { 8959, 10, -4 }, { -3481, 10, -4 }, { -13046, 10, -4 }, { 7522, 10, -4 }, { -5019, 10, -4 }, { 1503, 10, -4 }, { -166, 10, -3 }, { 853, 10, -4 }, { -12203, 10, -4 }, { -20441, 10, -4 }, { -9855, 10, -4 }, { 14208, 10, -4 }, { 22885, 10, -4 }, { 14601, 10, -4 }, { -19135, 10, -4 }, { 17688, 10, -4 }, { -21644, 10, -4 }, { 15051, 10, -4 }, { -653, 10, -4 }, { -15655, 10, -4 }, { -5545, 10, -4 }, { 8794, 10, -4 }, { -7696, 10, -4 }, { 5998, 10, -4 }, { 575, 10, -3 }, { -9593, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434891E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 446292, 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 { 20297, 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 { "106641 1 16878514547944903577", "11132069 177 16950281814936124823", "11543360 7 17846491573841090367", "11769659 78 10737289052042661531", "12633257 1 17822558521403439048", "12670543 26 13901920977087000577", "12916748 109 18412550886248007291", "13140716 1 16951420998976048893", "13675066 3 15936681605948220911", "13760787 19 17632855343567316999", "14178342 30 17386292119774764762", "14252887 29 16081367427784533114", "14289901 80 18202842171454016991", "14445660 50 18113898294615329443", "14993402 34 16272213010902226139", "15209294 21 18260546753202340745", "15342168 16 18187650257514946116", "16752209 62 14476972146514125823", "16945 1 18191291706855974847", "17834072 33 18272644675906988367", "1813 80 17201096781658895262", "18186145 218 18334290938121944887", "19026448 5 18272078397106252495", "19784866 170 17458344173779088356", "19862831 5 15410896279337800719", "19868273 293 16774070795723595607", "20112054 13 17967253087840456429", "20645476 183 17131546245049591399", "20645477 70 17917717850872861782", "212847 35 18413103935790309929", "21503847 285 18339365158282121140", "21637258 2 11025795448763409497", "21652331 79 18411136918474142657", "22485316 2 11458436743058815755", "22854114 59 17894351060329928191", "23402539 116 18060127710179224637", "23402655 69 18131351924951317180", "23557571 272 18265341792326149867", "23559900 14 17845936225663687670", "25 1 18340483465229979928", "26918003 58 12468627352796878741", "2748010 2 16662594481406376695", "296302 2 18408604785712050183", "4047638 21 18408325466872375011", "449060 50 18186519925264903925", "474 4 18334295413393581597", "5104073 3 18040431113738199499", "633830 44 18340485569611292839", "7364860 26 18114452376152738634", "8272917 22 18130793317379033822", "90127 26 18335995159944298833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33224, 10, -2 }, { 964, 10, -2 }, { 177, 10, -2 }, { 114, 10, -2 }, { 649, 10, -2 }, { 36, 10, -2 }, { 11, 10, -2 }, { 53, 10, -1 }, { -65, 10, -2 }, { -156, 10, -2 }, { -35, 10, -2 }, { -23, 10, -2 }, { -28, 10, -2 }, { -22, 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 { 681112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 82, 13, 93, 78, 46, 17, 36, 59, 63, 14, 90, 37, 96, 40, 89, 75, 99, 68, 49, 79, 53, 92, 60, 24, 50, 31, 4, 51, 94, 21, 18, 97, 47, 20, 28, 101, 65, 43, 56, 67, 77, 83, 102, 52, 80, 58, 103, 16, 100, 27, 34, 3, 71, 76, 85, 2, 55, 86, 95, 41, 10, 91, 72, 74, 8, 84, 38, 69, 98, 54, 19, 81, 11, 39, 32, 70, 88, 42, 9, 15, 29, 33, 7, 57, 48, 23, 73, 35, 66, 12, 6, 62, 87, 44, 25, 30, 5, 61, 64, 22, 26, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.43", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.2", "15 0.45", "16 0.28", "17 0.06", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 0.2", "5 -0.14", "8 0.66", "9 -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 { 5, 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 { "4", "1 2 acceptor", "1 3 acceptor", "3 4 6 7 hydrophobe", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }