PC-Compounds ::= { { id { id cid 3543650 }, 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 { cl, o, o, o, n, n, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 18, 18, 19 }, aid2 { 17, 9, 15, 10, 15, 10, 14, 24, 17, 19, 8, 9, 10, 11, 12, 13, 15, 20, 21, 22, 23, 25, 26, 27, 16, 17, 18, 28, 19, 29, 30 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 24074, 10, -4 }, { -34259, 10, -4 }, { 1533, 10, -4 }, { -52934, 10, -4 }, { 8364, 10, -4 }, { 43927, 10, -4 }, { -14648, 10, -4 }, { -21802, 10, -4 }, { -20858, 10, -4 }, { -726, 10, -4 }, { -3446, 10, -3 }, { -15016, 10, -4 }, { -15029, 10, -4 }, { 22499, 10, -4 }, { -41355, 10, -4 }, { 2843, 10, -3 }, { 30415, 10, -4 }, { 42308, 10, -4 }, { 49536, 10, -4 }, { -40112, 10, -4 }, { -11837, 10, -4 }, { -21621, 10, -4 }, { -6217, 10, -4 }, { 4683, 10, -4 }, { -4856, 10, -4 }, { -14804, 10, -4 }, { -21242, 10, -4 }, { 2316, 10, -3 }, { 47322, 10, -4 }, { 60385, 10, -4 } }, y { { 27686, 10, -4 }, { 3639, 10, -4 }, { -21036, 10, -4 }, { 9113, 10, -4 }, { 1414, 10, -4 }, { 11316, 10, -4 }, { -4258, 10, -4 }, { -2899, 10, -4 }, { -1039, 10, -4 }, { -9017, 10, -4 }, { 1535, 10, -4 }, { -6447, 10, -4 }, { -1868, 10, -4 }, { 547, 10, -4 }, { 5079, 10, -4 }, { -11864, 10, -4 }, { 11744, 10, -4 }, { -12711, 10, -4 }, { -934, 10, -4 }, { 268, 10, -3 }, { -16929, 10, -4 }, { -5098, 10, -4 }, { -129, 10, -4 }, { 10868, 10, -4 }, { -5857, 10, -4 }, { 8092, 10, -4 }, { -8342, 10, -4 }, { -21251, 10, -4 }, { -22282, 10, -4 }, { -1053, 10, -4 } }, z { { 2449, 10, -4 }, { -11733, 10, -4 }, { -1801, 10, -4 }, { -57, 10, -4 }, { 176, 10, -4 }, { 88, 10, -3 }, { -213, 10, -4 }, { 12352, 10, -4 }, { -1171, 10, -3 }, { -716, 10, -4 }, { 12342, 10, -4 }, { 25275, 10, -4 }, { -25495, 10, -4 }, { 35, 10, -4 }, { -176, 10, -4 }, { -1103, 10, -4 }, { 99, 10, -3 }, { -1253, 10, -4 }, { -242, 10, -4 }, { 21534, 10, -4 }, { 25216, 10, -4 }, { 33911, 10, -4 }, { 26885, 10, -4 }, { 1045, 10, -4 }, { -25737, 10, -4 }, { -30036, 10, -4 }, { -31771, 10, -4 }, { -1912, 10, -4 }, { -2133, 10, -4 }, { -311, 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 "0036126200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580538, 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 { 30447, 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 { "10366900 7 17530681039211877010", "11132069 177 17095526197237626855", "11471102 20 18412265030357168834", "11640471 11 17632302323414551780", "12119455 92 18333731308162490419", "12236239 1 17632857499498194871", "12251169 10 16008751316162627015", "12507557 5 18341614849535766288", "12633257 1 16805606992336718057", "12670545 47 17458347480487181269", "13583140 156 18340494460093323227", "14115302 16 16917343753354845478", "15295992 7 18187646941942579296", "15342168 16 18264491852436412052", "15653759 3 17385724711987596248", "16752209 62 15913047578024189251", "16988056 13 13742384863073834352", "1813 80 17555462730286424366", "18186145 218 18413099572288082014", "18219364 16 18335142033283889602", "18335252 114 18200303313575648477", "187816 3 15482667966609888431", "19049666 15 17532080605976839210", "192875 21 17775570827338997768", "19862831 5 17203607094646147363", "200 152 17775564234447906427", "20510252 161 16660917773513175461", "20600515 1 16443645527201021703", "20645476 183 17560794442499328351", "20645477 70 18337671919625144422", "21033648 29 17895459388919557965", "21486144 27 18261387905520361084", "21618674 57 17894629219286146096", "2297311 6 16226336914989237710", "23175994 123 18261962855596667668", "23402539 116 14979671057682887697", "23557571 272 16805890563315563527", "23559900 14 16660926552521793410", "2838139 119 18198336261525014733", "3268164 11 14979677646094297817", "351380 180 18409449176398748273", "4409770 3 15105543943109906535", "474 4 18202285801136960774", "602551 16 16371014048138242018", "74978 22 18271243945216483318", "77492 1 17561082488285423271", "81228 2 17172367937892933042", "90316 7 15140673674993576623", "9971528 1 17989488507552829176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36531, 10, -2 }, { 957, 10, -2 }, { 169, 10, -2 }, { 163, 10, -2 }, { 161, 10, -2 }, { 8, 10, -1 }, { -1, 10, -2 }, { 205, 10, -2 }, { 5, 10, -2 }, { 186, 10, -2 }, { 4, 10, -2 }, { -199, 10, -2 }, { -29, 10, -2 }, { 15, 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 { 773349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 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 { 2, 3, 8, 4, 10, 1, 5, 9, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.62", "11 -0.14", "12 0.14", "13 0.14", "14 0.12", "15 0.71", "16 -0.15", "17 0.49", "18 -0.15", "19 0.16", "2 -0.23", "20 0.15", "24 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.55", "6 -0.62", "7 0.01", "8 -0.14", "9 -0.06" } }, { 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 { 3, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 2 7 8 9 11 15 rings", "6 6 14 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }