PC-Compounds ::= { { id { id cid 54689176 }, 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 { s, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18 }, aid2 { 9, 11, 14, 30, 16, 8, 16, 19, 9, 12, 7, 8, 9, 10, 13, 11, 12, 15, 14, 17, 20, 21, 22, 18, 23, 24, 25, 18, 26, 27, 28, 29 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 { { -3847, 10, -4 }, { -34426, 10, -4 }, { -37395, 10, -4 }, { -16421, 10, -4 }, { 22053, 10, -4 }, { 5474, 10, -4 }, { 1579, 10, -3 }, { -8768, 10, -4 }, { 9388, 10, -4 }, { 2901, 10, -3 }, { -15103, 10, -4 }, { 31451, 10, -4 }, { 13081, 10, -4 }, { -29214, 10, -4 }, { 40283, 10, -4 }, { -30286, 10, -4 }, { 4557, 10, -3 }, { -36639, 10, -4 }, { -1179, 10, -3 }, { 7324, 10, -4 }, { 21866, 10, -4 }, { 7334, 10, -4 }, { 39856, 10, -4 }, { 50249, 10, -4 }, { 3986, 10, -3 }, { 50883, 10, -4 }, { 45783, 10, -4 }, { 50902, 10, -4 }, { -4748, 10, -3 }, { -44127, 10, -4 } }, y { { -22686, 10, -4 }, { -23976, 10, -4 }, { 23573, 10, -4 }, { 13987, 10, -4 }, { -16571, 10, -4 }, { 1451, 10, -4 }, { 11071, 10, -4 }, { 2386, 10, -4 }, { -11908, 10, -4 }, { 6737, 10, -4 }, { -9877, 10, -4 }, { -6879, 10, -4 }, { 25807, 10, -4 }, { -11268, 10, -4 }, { 16533, 10, -4 }, { 13538, 10, -4 }, { -11846, 10, -4 }, { -73, 10, -4 }, { 22987, 10, -4 }, { 2848, 10, -3 }, { 32276, 10, -4 }, { 28487, 10, -4 }, { 2282, 10, -3 }, { 12069, 10, -4 }, { 22832, 10, -4 }, { -8563, 10, -4 }, { -22806, 10, -4 }, { -8559, 10, -4 }, { -434, 10, -4 }, { -23239, 10, -4 } }, z { { -3, 10, -4 }, { 4, 10, -4 }, { -8, 10, -4 }, { -4, 10, -4 }, { -9, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { 4, 10, -4 }, { 1, 10, -3 }, { 1, 10, -3 }, { -1, 10, -4 }, { 8, 10, -4 }, { 8, 10, -4 }, { -1, 10, -3 }, { 8931, 10, -4 }, { 12, 10, -4 }, { -8928, 10, -4 }, { 8975, 10, -4 }, { 8, 10, -4 }, { -8947, 10, -4 }, { 8998, 10, -4 }, { 5, 10, -4 }, { -897, 10, -3 }, { 8, 10, -4 }, { 5, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03427D9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 498188, 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 { 35666, 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 18411691067501380906", "10411042 1 16321186681524682222", "10608611 8 18411416228254267873", "10616163 171 18267307710299643526", "10967382 1 18194402190885420164", "11132069 177 18410288077958486168", "11471102 20 18410569617317534262", "12403259 226 18340202015717234961", "13140716 1 18338228272223352114", "13221675 6 18338796831140538438", "13380535 76 18339922602456831591", "13675066 3 18131625686678636058", "14144814 61 18410575110527854354", "14325111 11 18410575093289995232", "14790565 3 17907028278806233664", "15196674 1 18410856572582733220", "15442244 35 18410292501943502072", "15536298 74 18342175583512831370", "16945 1 18266458904608215110", "17492 89 18410855503252875978", "17804303 29 18410297994953479150", "18186145 218 18202013117900074904", "19591789 44 18410293605755930526", "200 152 18059567027551992463", "20510252 161 18342741866112967955", "21267235 1 18410864247642240650", "21501502 16 18409167726969950854", "221490 88 18337116764641382250", "2334 1 18410856572529972704", "23402539 116 18270953553893064582", "23463225 33 18408603639230004214", "23558518 356 18260834851203270835", "23559900 14 18271242695687247622", "238 59 17250292174137346765", "25 1 18263642857750377279", "2748010 2 18411139112684972686", "335352 9 18266458707055440244", "34934 24 18265608788856998010", "350125 39 18410579521807654273", "4214541 1 18410573968013870912", "5104073 3 18410855473239917962", "7364860 26 18269837687024556984", "77779 3 18410576193081145918", "7832392 63 18410853222460912512", "8809292 202 18334298677484304691", "9709674 26 18338521953339375294", "9981440 41 17542503186093026976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35258, 10, -2 }, { 755, 10, -2 }, { 272, 10, -2 }, { 6, 10, -1 }, { 11, 10, -1 }, { 38, 10, -2 }, { 0, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { -66, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 773371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1945, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.14", "11 -0.01", "12 0.17", "13 0.14", "14 0.12", "15 0.14", "16 0.62", "17 0.14", "18 -0.14", "19 0.37", "2 -0.53", "29 0.15", "3 -0.57", "30 0.45", "4 -0.49", "5 -0.57", "7 -0.14", "8 0.06", "9 0.3" } }, { 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 { 0, 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 { "7", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 8 9 11 rings", "6 4 8 11 14 16 18 rings", "6 5 6 7 9 10 12 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 9 } } }