PC-Compounds ::= { { id { id cid 72180 }, 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 { f, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 18 }, aid2 { 10, 9, 12, 13, 27, 9, 14, 15, 15, 16, 14, 18, 17, 18, 17, 29, 30, 10, 19, 11, 20, 12, 21, 22, 13, 23, 24, 25, 16, 26, 17, 28 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 9, above 2, top 4, bottom 10, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 11, bottom 9, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 23, parity clockwise, type tetrahedral } }, 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 { { 17449, 10, -4 }, { 21602, 10, -4 }, { 42361, 10, -4 }, { -56, 10, -3 }, { -13319, 10, -4 }, { -17873, 10, -4 }, { -40143, 10, -4 }, { -43647, 10, -4 }, { 1145, 10, -3 }, { 17734, 10, -4 }, { 32048, 10, -4 }, { 34435, 10, -4 }, { 40678, 10, -4 }, { -13537, 10, -4 }, { -998, 10, -4 }, { -21258, 10, -4 }, { -35055, 10, -4 }, { -31366, 10, -4 }, { 887, 10, -3 }, { 12842, 10, -4 }, { 32904, 10, -4 }, { 39117, 10, -4 }, { 40698, 10, -4 }, { 34313, 10, -4 }, { 50478, 10, -4 }, { 7937, 10, -4 }, { 33587, 10, -4 }, { -35788, 10, -4 }, { -53637, 10, -4 }, { -39875, 10, -4 } }, y { { 4665, 10, -4 }, { -599, 10, -4 }, { -19026, 10, -4 }, { -369, 10, -4 }, { -18059, 10, -4 }, { 16345, 10, -4 }, { 6905, 10, -4 }, { -16042, 10, -4 }, { 7516, 10, -4 }, { 13586, 10, -4 }, { 15429, 10, -4 }, { 3417, 10, -4 }, { -8437, 10, -4 }, { 3978, 10, -4 }, { -13696, 10, -4 }, { -7117, 10, -4 }, { -5333, 10, -4 }, { 16838, 10, -4 }, { 15316, 10, -4 }, { 2276, 10, -3 }, { 24634, 10, -4 }, { 15975, 10, -4 }, { 616, 10, -3 }, { -12115, 10, -4 }, { -585, 10, -3 }, { -19681, 10, -4 }, { -2121, 10, -3 }, { 26497, 10, -4 }, { -14495, 10, -4 }, { -25185, 10, -4 } }, z { { 18477, 10, -4 }, { -10365, 10, -4 }, { -7262, 10, -4 }, { -1752, 10, -4 }, { 3127, 10, -4 }, { -5149, 10, -4 }, { -1899, 10, -4 }, { 3917, 10, -4 }, { -4187, 10, -4 }, { 8223, 10, -4 }, { 3868, 10, -4 }, { -5222, 10, -4 }, { 2003, 10, -4 }, { -2283, 10, -4 }, { 1538, 10, -4 }, { 77, 10, -3 }, { 907, 10, -4 }, { -4711, 10, -4 }, { -11454, 10, -4 }, { 1159, 10, -3 }, { -2029, 10, -4 }, { 12193, 10, -4 }, { -13786, 10, -4 }, { 1011, 10, -3 }, { 6117, 10, -4 }, { 2685, 10, -4 }, { -10842, 10, -4 }, { -6908, 10, -4 }, { 3951, 10, -4 }, { 6013, 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 "000119F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 362938, 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 { 56429, 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 { "10608611 8 18340483460471256680", "10922523 26 18410856564235424502", "1100329 8 16683446513294636992", "11132069 177 18334292093789965701", "12032990 46 18336270136566912215", "12186901 62 17894910689915018357", "12236239 1 17095518526109616020", "12403259 226 18412259549609958821", "12403259 415 18410854360864902197", "124424 183 18202562852466025236", "12507560 40 18412821417447866912", "13134695 92 17203035306162123888", "13581323 91 18334292110436877068", "13675066 3 18272363166285553010", "14144814 61 18186794798940313929", "14866123 147 16903851350335114554", "15196674 1 18409168813686451549", "15219456 202 18272086123535932060", "15536298 74 18410571786407965402", "15653759 3 18411981381647211856", "16752209 62 18041547118546676451", "16945 1 18262793085955096927", "17804303 29 18409733941277923822", "17834074 16 18410293596970583310", "1813 80 16154810342787434922", "18186145 218 18202571669701652433", "19049666 15 18343300357911662152", "19422 9 17676207974500695272", "200 152 17418087715838669261", "20510252 161 18411701023710378929", "20645477 70 17988932175811760598", "23175994 123 17775289326750751368", "23402539 116 18339354271194231879", "23493267 7 17603587396397605801", "23559900 14 18412261736085883748", "2748010 2 18335143034338297831", "296302 2 7997967977124108041", "3004659 81 18115596920934768758", "3286 77 17775564268997639881", "42 15 18334857216680119734", "43471831 8 18113328704990946987", "474 4 14188992549650842514", "5104073 3 18410576188485603073", "57426455 114 18343295959880845266", "69090 78 18201997776393230751", "7364860 26 18194961838278587911", "77492 1 17022897977775878669", "77779 3 18408887343078697620", "81228 2 17693076870941726219", "9709674 26 18337676411744061726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32651, 10, -2 }, { 815, 10, -2 }, { 188, 10, -2 }, { 92, 10, -2 }, { 3, 10, -2 }, { 18, 10, -2 }, { -21, 10, -2 }, { 144, 10, -2 }, { 39, 10, -2 }, { -15, 10, -2 }, { 1, 10, -2 }, { 55, 10, -2 }, { -11, 10, -2 }, { 92, 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 { 713032, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1794, 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, 6, 4, 9, 13, 12, 2, 3, 11, 10, 7, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.34", "10 0.34", "12 0.28", "13 0.28", "14 0.11", "15 0.04", "16 0.23", "17 0.41", "18 0.47", "2 -0.56", "26 0.15", "27 0.4", "28 0.15", "29 0.4", "3 -0.68", "30 0.4", "4 0.05", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.9", "9 0.54" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 8 cation", "1 8 donor", "3 4 5 15 cation", "3 4 6 14 cation", "3 6 7 18 cation", "5 2 9 10 11 12 rings", "5 4 5 14 15 16 rings", "6 6 7 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }