PC-Compounds ::= { { id { id cid 262953 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 9, 7, 9, 19, 5, 8, 10, 28, 29, 6, 9, 10, 12, 8, 11, 13, 14, 15, 20, 17, 21, 16, 22, 18, 23, 16, 24, 25, 18, 26, 27 }, order { double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -6162, 10, -4 }, { 15423, 10, -4 }, { 485, 10, -3 }, { -18912, 10, -4 }, { -3275, 10, -4 }, { -17849, 10, -4 }, { 24096, 10, -4 }, { 18684, 10, -4 }, { 1765, 10, -4 }, { -25176, 10, -4 }, { 37897, 10, -4 }, { -2421, 10, -3 }, { 27356, 10, -4 }, { -38896, 10, -4 }, { 46436, 10, -4 }, { 41174, 10, -4 }, { -37929, 10, -4 }, { -45272, 10, -4 }, { 19385, 10, -4 }, { 42069, 10, -4 }, { -18591, 10, -4 }, { 23399, 10, -4 }, { -4474, 10, -3 }, { 57185, 10, -4 }, { 4783, 10, -3 }, { -42896, 10, -4 }, { -55955, 10, -4 }, { -8974, 10, -4 }, { -24401, 10, -4 } }, y { { 25107, 10, -4 }, { 17254, 10, -4 }, { -8633, 10, -4 }, { -2133, 10, -4 }, { 1487, 10, -4 }, { -1104, 10, -4 }, { 6304, 10, -4 }, { -6502, 10, -4 }, { 15817, 10, -4 }, { -282, 10, -3 }, { 8279, 10, -4 }, { -1812, 10, -4 }, { -17469, 10, -4 }, { -525, 10, -3 }, { -2729, 10, -4 }, { -15593, 10, -4 }, { -4241, 10, -4 }, { -5961, 10, -4 }, { 26589, 10, -4 }, { 18277, 10, -4 }, { -485, 10, -4 }, { -27562, 10, -4 }, { -6608, 10, -4 }, { -129, 10, -3 }, { -24173, 10, -4 }, { -4793, 10, -4 }, { -7853, 10, -4 }, { -452, 10, -4 }, { -3423, 10, -4 } }, z { { -1465, 10, -4 }, { 142, 10, -4 }, { -1807, 10, -4 }, { 22565, 10, -4 }, { -1466, 10, -4 }, { -1813, 10, -4 }, { -52, 10, -4 }, { -1158, 10, -4 }, { -84, 10, -3 }, { 9921, 10, -4 }, { 72, 10, -3 }, { -14198, 10, -4 }, { -1493, 10, -4 }, { 9269, 10, -4 }, { 377, 10, -4 }, { -735, 10, -4 }, { -14851, 10, -4 }, { -3117, 10, -4 }, { 74, 10, -3 }, { 156, 10, -3 }, { -23408, 10, -4 }, { -2329, 10, -4 }, { 18334, 10, -4 }, { 966, 10, -4 }, { -1, 10, -1 }, { -24494, 10, -4 }, { -3626, 10, -4 }, { 23317, 10, -4 }, { 30964, 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 "0004032900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 675146, 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 { 40627, 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 { "1100329 8 13795255644215347531", "11471102 20 18409445916745092572", "11796584 16 16660636328796629402", "12236239 1 17703791444466417471", "12363563 72 18334861584688246518", "12553582 1 18341896290305797206", "13140716 1 18123465244705729376", "13296908 3 18187083948891635694", "13296909 8 16845294891275658929", "13544653 18 18335703819169149062", "13581323 91 16200434671548638791", "13760787 5 18411421726202608748", "14289901 80 15482675697166074966", "14386348 63 18040156231520476194", "15375358 24 18040431118259843946", "15375462 189 18060137648010925808", "16945 1 18410858793587383412", "17357779 13 18334284358015860869", "1813 80 18200610128352451540", "18186145 218 17458339724034818061", "200 152 18272083898832387647", "20279233 1 17822012016605396370", "20645477 70 18335417950641828774", "21267235 1 18412832365414547574", "22094290 60 16225764116707156335", "221490 88 18119810467601808239", "22646028 1 17847058891359468119", "23175994 123 18186242835787633533", "23402539 116 18341608196373078646", "23559900 14 17240197708327694666", "26918003 58 18040996241540654498", "2748010 2 18267861671519387268", "2871803 45 18334011653842266590", "474 4 17700681033382805896", "5104073 3 18268422435534649226", "573450 72 16988843873839334431", "602551 16 14979665650134368334", "77492 1 17704077334563902901", "81228 2 18042685009580944084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 885, 10, -2 }, { 165, 10, -2 }, { 119, 10, -2 }, { 103, 10, -2 }, { 68, 10, -2 }, { 32, 10, -2 }, { -304, 10, -2 }, { -42, 10, -2 }, { 12, 10, -1 }, { -1, 10, -1 }, { -157, 10, -2 }, { -15, 10, -2 }, { 4, 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 { 77668, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1847, 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, 4, 5, 3, 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 { "29", "1 -0.57", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.55", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.63", "4 -0.9", "5 0.36", "6 0.09", "7 0.12", "8 0.18", "9 0.63" } }, { 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, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 2 3 5 7 8 9 rings", "6 6 10 12 14 17 18 rings", "6 7 8 11 13 15 16 rings" } } }, count { heavy-atom 18, 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 6 } } }