PC-Compounds ::= { { id { id cid 23009 }, 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16 }, aid2 { 12, 13, 7, 7, 8, 9, 10, 11, 14, 15, 15, 16, 14, 11, 17, 18, 12, 19, 20, 13, 21, 22, 23, 24, 25, 26, 27, 28, 16, 29, 30 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45956, 10, -4 }, { -30275, 10, -4 }, { -9976, 10, -4 }, { 20176, 10, -4 }, { -17142, 10, -4 }, { -36402, 10, -4 }, { -21775, 10, -4 }, { 6297, 10, -4 }, { 22656, 10, -4 }, { 29429, 10, -4 }, { -3152, 10, -4 }, { 37223, 10, -4 }, { 43839, 10, -4 }, { -2547, 10, -3 }, { -23997, 10, -4 }, { -37386, 10, -4 }, { 3945, 10, -4 }, { 4728, 10, -4 }, { 20467, 10, -4 }, { 16685, 10, -4 }, { 28022, 10, -4 }, { 27557, 10, -4 }, { -1242, 10, -4 }, { -2222, 10, -4 }, { 39556, 10, -4 }, { 39246, 10, -4 }, { 5072, 10, -3 }, { 46396, 10, -4 }, { -19598, 10, -4 }, { -4666, 10, -3 } }, y { { -5725, 10, -4 }, { -24384, 10, -4 }, { -19505, 10, -4 }, { 628, 10, -3 }, { 7275, 10, -4 }, { 17313, 10, -4 }, { -15959, 10, -4 }, { 7634, 10, -4 }, { -7156, 10, -4 }, { 9036, 10, -4 }, { 5746, 10, -4 }, { -8364, 10, -4 }, { 7438, 10, -4 }, { -2537, 10, -4 }, { 18999, 10, -4 }, { 3909, 10, -4 }, { 497, 10, -4 }, { 1766, 10, -3 }, { -148, 10, -2 }, { -929, 10, -3 }, { 19262, 10, -4 }, { 213, 10, -3 }, { 13791, 10, -4 }, { -3361, 10, -4 }, { -1527, 10, -4 }, { -1855, 10, -3 }, { 8891, 10, -4 }, { 14816, 10, -4 }, { 28401, 10, -4 }, { -358, 10, -4 } }, z { { -9, 10, -2 }, { -5898, 10, -4 }, { 1025, 10, -4 }, { 298, 10, -4 }, { 3864, 10, -4 }, { -14, 10, -4 }, { -1819, 10, -4 }, { -4073, 10, -4 }, { 5705, 10, -4 }, { -10782, 10, -4 }, { 7758, 10, -4 }, { 10087, 10, -4 }, { -6018, 10, -4 }, { -44, 10, -3 }, { 3998, 10, -4 }, { -2792, 10, -4 }, { -12075, 10, -4 }, { -8265, 10, -4 }, { -1862, 10, -4 }, { 14596, 10, -4 }, { -14466, 10, -4 }, { -19107, 10, -4 }, { 15016, 10, -4 }, { 13643, 10, -4 }, { 18342, 10, -4 }, { 13555, 10, -4 }, { -14407, 10, -4 }, { 1685, 10, -4 }, { 7038, 10, -4 }, { -6345, 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 "000059E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 290632, 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 { 40675, 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 { "10062212 137 18334006181621486650", "10616163 171 18411983580749998078", "12346177 29 18201710760839857135", "12500047 106 18342170025371729600", "13167823 11 18334014995173673242", "13760787 19 18408326583864363996", "14115302 16 18412546492053670120", "14144814 61 18408325462587996272", "15279307 12 18334858285910997730", "15375358 24 17561360660701217764", "15669948 3 18412261757106851119", "15775835 57 18259989253536031308", "16752209 62 18341882030835474471", "17870717 6 18059029318788943788", "18186145 218 15864070983742691256", "19422 9 18261110798662611918", "20279233 1 16702020868265555404", "20281475 54 18334568032490378898", "20645476 183 18259984873001880763", "20645477 70 15792006737032407608", "21486144 27 15647346272350642444", "22485316 2 18409165511326190156", "23402539 116 18272362045631885581", "23402655 69 18187087235127296700", "23559900 14 18130787837601851624", "23598291 2 18186518808826634078", "3082319 5 18187646937684340016", "4214541 1 18410856551340252228", "474 4 17313958557546489956", "559249 180 18335978654153190010", "573450 72 18409158905381412240", "58051976 100 18261114083937943196", "633830 44 16950288390710227720", "69090 78 18334856078387315729", "74978 22 18411136965270279640", "93112 12 18410013260170833524", "9709674 26 18202006499334704446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29174, 10, -2 }, { 867, 10, -2 }, { 194, 10, -2 }, { 88, 10, -2 }, { 495, 10, -2 }, { 77, 10, -2 }, { -1, 10, -2 }, { -38, 10, -2 }, { 77, 10, -2 }, { -192, 10, -2 }, { 15, 10, -2 }, { 48, 10, -2 }, { -3, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 602818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1678, 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 "2012.02.08" }, value ivec { 1, 7, 21, 19, 5, 23, 15, 28, 9, 20, 8, 6, 10, 4, 24, 26, 27, 2, 3, 25, 11, 18, 16, 22, 13, 17, 14, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.56", "10 0.27", "11 0.26", "12 0.28", "13 0.28", "14 -0.07", "15 0.04", "16 0.08", "2 -0.52", "29 0.15", "3 -0.52", "30 0.15", "4 -0.81", "5 0.05", "6 -0.57", "7 0.96", "8 0.27", "9 0.27" } }, { 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 { 52, 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 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "3 5 6 15 cation", "5 5 6 14 15 16 rings", "6 1 4 9 10 12 13 rings" } } }, count { heavy-atom 16, 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 1 } } }