PC-Compounds ::= { { id { id cid 5353574 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12 }, aid2 { 7, 10, 5, 20, 5, 6, 9, 19, 7, 8, 11, 10, 13, 14, 15, 16, 12, 12, 17, 18 }, order { double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 8945, 10, -4 }, { -30579, 10, -4 }, { 25279, 10, -4 }, { 15648, 10, -4 }, { 25548, 10, -4 }, { 2656, 10, -4 }, { -24, 10, -4 }, { -7523, 10, -4 }, { 19408, 10, -4 }, { -2145, 10, -3 }, { -13965, 10, -4 }, { -23944, 10, -4 }, { -5984, 10, -4 }, { 1954, 10, -3 }, { 29379, 10, -4 }, { 12471, 10, -4 }, { -15829, 10, -4 }, { -34133, 10, -4 }, { 34774, 10, -4 }, { 2434, 10, -3 } }, y { { -20142, 10, -4 }, { 14247, 10, -4 }, { -1323, 10, -4 }, { 6465, 10, -4 }, { -1705, 10, -4 }, { 2604, 10, -4 }, { -12034, 10, -4 }, { 10987, 10, -4 }, { 19357, 10, -4 }, { 635, 10, -3 }, { -16666, 10, -4 }, { -8139, 10, -4 }, { 21698, 10, -4 }, { 26995, 10, -4 }, { 18965, 10, -4 }, { 22529, 10, -4 }, { -27323, 10, -4 }, { -11636, 10, -4 }, { 2204, 10, -4 }, { -10825, 10, -4 } }, z { { 5278, 10, -4 }, { -4028, 10, -4 }, { -16264, 10, -4 }, { 3731, 10, -4 }, { -1756, 10, -4 }, { 2136, 10, -4 }, { 314, 10, -3 }, { -215, 10, -4 }, { 9253, 10, -4 }, { -1882, 10, -4 }, { 1472, 10, -4 }, { -862, 10, -4 }, { -1094, 10, -4 }, { 1404, 10, -4 }, { 13786, 10, -4 }, { 17122, 10, -4 }, { 2215, 10, -4 }, { -2071, 10, -4 }, { 94, 10, -4 }, { -18082, 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 "0051B06600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 314921, 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 { 15223, 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 { "11206711 2 18336262431369294287", "12524768 44 17763183943967232491", "12716758 59 18410294747910821475", "12897270 3 18410006650305465517", "13380535 21 18263375711122273683", "13839132 238 18267860756185132644", "15219456 202 18129944614898689104", "15775835 57 18334296431152858300", "16945 1 18342176622509886267", "19973954 147 18268708483818508313", "20201158 50 18131638884996877886", "20645464 45 18270955872763895824", "20653085 51 18201446886792197145", "20871998 184 17334212823906734738", "21040471 1 18334851714763664659", "22802520 49 18342469165517208822", "23211744 41 17984691483590095056", "23552423 10 18261954149476295507", "23559900 14 18341619184049305006", "241688 4 17761767769070502691", "2748010 2 18338794649349769665", "5084963 1 18269846465520718833", "5255222 1 18335694984284478805", "53812653 166 18411413986318210905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21938, 10, -2 }, { 389, 10, -2 }, { 197, 10, -2 }, { 89, 10, -2 }, { 2, 10, -2 }, { 13, 10, -2 }, { -24, 10, -2 }, { -105, 10, -2 }, { -71, 10, -2 }, { 16, 10, -2 }, { 37, 10, -2 }, { -59, 10, -2 }, { 0, 10, 0 }, { 58, 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 { 451397, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1247, 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, 2, 8, 4, 3, 7, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.54", "11 -0.14", "12 -0.14", "13 0.15", "17 0.15", "18 0.15", "19 0.36", "2 -0.57", "20 0.4", "3 -0.3", "4 -0.48", "5 -0.45", "6 0.11", "7 0.54", "8 -0.14", "9 0.37" } }, { 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 { 2, 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 { "3", "1 1 acceptor", "1 2 acceptor", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 12, 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 } } }