PC-Compounds ::= { { id { id cid 646706 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 20, 20, 21, 21 }, aid2 { 22, 37, 14, 33, 34, 18, 19, 6, 10, 11, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 12, 13, 15, 14, 18, 14, 19, 16, 17, 20, 31, 21, 32, 22, 35, 22, 36 }, order { single, single, single, single, single, triple, triple, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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, 36, 37 }, conformers { { x { { -5722, 10, -3 }, { 23121, 10, -4 }, { 51673, 10, -4 }, { -11665, 10, -4 }, { 6758, 10, -4 }, { 53, 10, -3 }, { 10269, 10, -4 }, { 23456, 10, -4 }, { 30148, 10, -4 }, { 20718, 10, -4 }, { -1599, 10, -4 }, { 26031, 10, -4 }, { 3807, 10, -4 }, { 17616, 10, -4 }, { -16089, 10, -4 }, { -22796, 10, -4 }, { -23012, 10, -4 }, { 40261, 10, -4 }, { -478, 10, -3 }, { -36657, 10, -4 }, { -36874, 10, -4 }, { -43697, 10, -4 }, { -7943, 10, -4 }, { -3187, 10, -4 }, { 1211, 10, -3 }, { 5827, 10, -4 }, { 21616, 10, -4 }, { 3017, 10, -3 }, { 38514, 10, -4 }, { 34252, 10, -4 }, { -17444, 10, -4 }, { -1783, 10, -3 }, { 17114, 10, -4 }, { 3313, 10, -3 }, { -41854, 10, -4 }, { -42302, 10, -4 }, { -60269, 10, -4 } }, y { { -4707, 10, -4 }, { 29191, 10, -4 }, { 8699, 10, -4 }, { 35163, 10, -4 }, { -9742, 10, -4 }, { -23477, 10, -4 }, { -34591, 10, -4 }, { -32944, 10, -4 }, { -19761, 10, -4 }, { -799, 10, -3 }, { 1528, 10, -4 }, { 4996, 10, -4 }, { 14382, 10, -4 }, { 16115, 10, -4 }, { -94, 10, -4 }, { -961, 10, -4 }, { -756, 10, -4 }, { 7051, 10, -4 }, { 25917, 10, -4 }, { -2515, 10, -4 }, { -2311, 10, -4 }, { -3191, 10, -4 }, { -24167, 10, -4 }, { -25394, 10, -4 }, { -34356, 10, -4 }, { -44342, 10, -4 }, { -3319, 10, -3 }, { -4129, 10, -3 }, { -18234, 10, -4 }, { -20644, 10, -4 }, { -457, 10, -4 }, { -92, 10, -4 }, { 37321, 10, -4 }, { 30591, 10, -4 }, { -3189, 10, -4 }, { -2832, 10, -4 }, { -5137, 10, -4 } }, z { { -309, 10, -4 }, { 3, 10, -4 }, { 154, 10, -4 }, { 51, 10, -4 }, { 188, 10, -4 }, { -76, 10, -4 }, { 3792, 10, -4 }, { -3651, 10, -4 }, { 194, 10, -4 }, { -91, 10, -4 }, { 135, 10, -4 }, { -51, 10, -4 }, { 73, 10, -4 }, { 2, 10, -4 }, { 19, 10, -4 }, { -12113, 10, -4 }, { 12045, 10, -4 }, { 63, 10, -4 }, { 61, 10, -4 }, { -12224, 10, -4 }, { 11935, 10, -4 }, { -2, 10, -2 }, { 6827, 10, -4 }, { -10221, 10, -4 }, { 1461, 10, -3 }, { 15, 10, -2 }, { -14468, 10, -4 }, { -1344, 10, -4 }, { -6722, 10, -4 }, { 10333, 10, -4 }, { -21563, 10, -4 }, { 21578, 10, -4 }, { 22, 10, -4 }, { -109, 10, -4 }, { -21745, 10, -4 }, { 21334, 10, -4 }, { -9536, 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 "0009DE3200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 713964, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40616, 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 { "10411042 1 17978510836747391222", "10693767 8 18130787832917190206", "10906281 52 18188791499039870409", "10967382 1 18410575102191218154", "11471102 20 18409166614562897654", "11578080 2 17170387404092165454", "12011746 2 18409173225066108054", "12236239 1 17703793639189300947", "12553582 1 18341322331982002582", "13140716 1 18194116554723839928", "13836976 161 18261957452506567606", "13911987 19 18262244442258521772", "14223421 5 18265617571911942578", "14790565 3 18338530741006493396", "16945 1 18410856577315628372", "1813 80 17914629249769977846", "19591789 44 18121785186264017210", "200 152 18272367590402548169", "20028762 73 17912931870194756943", "20645477 70 18335414639079592679", "21197605 99 18049171265550855339", "21285901 2 17894901907044437109", "21421861 104 18117278047366999411", "21501502 16 18194682562330121704", "221490 88 18193558870020768470", "2255824 54 18413673521452502590", "2334 1 17834114530540210668", "23402539 116 18272085049846777844", "23557571 272 17167856457390373525", "23558518 356 18043540403930980888", "23559900 14 17978216167767543890", "238 59 17829846067118221159", "266924 87 18337386028868133284", "2748010 2 17978797036572274928", "283562 15 18412547587455297912", "335352 9 18338517547346001524", "3380486 145 18116453585835723643", "33824 294 18409167709896070554", "350125 39 18267306435342839218", "352729 6 18266188416616653674", "474 4 18341333387211920211", "5486654 2 18338521945171102772", "59755656 215 18409167696942239790", "70251023 43 18124318203293539619", "77492 1 17703792539698791659", "81228 2 17041742206969439978", "8272917 22 18411985745650450351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43194, 10, -2 }, { 798, 10, -2 }, { 358, 10, -2 }, { 89, 10, -2 }, { 453, 10, -2 }, { 2, 10, -1 }, { -1, 10, -2 }, { 42, 10, -2 }, { -11, 10, -2 }, { -29, 10, -1 }, { 4, 10, -2 }, { 81, 10, -2 }, { 12, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 95472, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2284, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.53", "10 -0.14", "12 0.07", "13 0.07", "14 0.1", "16 -0.15", "17 -0.15", "18 0.48", "19 0.48", "2 -0.9", "20 -0.15", "21 -0.15", "22 0.08", "3 -0.56", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.15", "36 0.15", "37 0.45", "4 -0.56", "5 -0.14", "6 0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 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 donor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 15 16 17 20 21 22 rings", "6 5 10 11 12 13 14 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 2 } } }