PC-Compounds ::= { { id { id cid 8515 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 10, 3, 8, 19, 5, 5, 6, 8, 7, 10, 11, 9, 13, 12, 10, 14, 15, 18, 15, 20, 16, 21, 17, 22, 23, 17, 24, 25 }, order { double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, double, single, 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, 21, 22, 23, 24, 25 }, conformers { { x { { 4466, 10, -4 }, { -18731, 10, -4 }, { -5221, 10, -4 }, { -11145, 10, -4 }, { -645, 10, -4 }, { -10761, 10, -4 }, { 12965, 10, -4 }, { -22887, 10, -4 }, { 14752, 10, -4 }, { 2929, 10, -4 }, { -22863, 10, -4 }, { -35243, 10, -4 }, { 24051, 10, -4 }, { 27675, 10, -4 }, { -34908, 10, -4 }, { 36885, 10, -4 }, { 38682, 10, -4 }, { -23137, 10, -4 }, { -24486, 10, -4 }, { -44609, 10, -4 }, { 22913, 10, -4 }, { 2939, 10, -3 }, { -44332, 10, -4 }, { 45551, 10, -4 }, { 48737, 10, -4 } }, y { { 28877, 10, -4 }, { -23043, 10, -4 }, { -24623, 10, -4 }, { -2852, 10, -4 }, { -12061, 10, -4 }, { 11011, 10, -4 }, { -7013, 10, -4 }, { -9979, 10, -4 }, { 715, 10, -3 }, { 16743, 10, -4 }, { 17877, 10, -4 }, { -3521, 10, -4 }, { -15484, 10, -4 }, { 12453, 10, -4 }, { 10605, 10, -4 }, { -10001, 10, -4 }, { 3858, 10, -4 }, { 28731, 10, -4 }, { -3137, 10, -3 }, { -897, 10, -3 }, { -26289, 10, -4 }, { 2318, 10, -3 }, { 1605, 10, -3 }, { -16555, 10, -4 }, { 798, 10, -3 } }, z { { -14, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { 6, 10, -4 }, { 8, 10, -4 }, { 4, 10, -4 }, { 7, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 11, 10, -4 }, { -2, 10, -4 }, { 8, 10, -4 }, { 11, 10, -4 }, { 6, 10, -4 }, { 1, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000214300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 519039, 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 { 35781, 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 { "10411042 1 16032674851876007278", "10608611 8 18412541041792828032", "10616163 171 18339365287516352966", "10967382 1 18338517439106681414", "11132069 177 18411694374863289920", "11578080 2 16843024584711847531", "11680986 33 18267300026724372881", "12382932 28 18411981364641234272", "12403814 3 17603302643886198701", "13132413 78 18411703222390678084", "13140716 1 18266459810698433568", "13221675 6 18409730676918116890", "13380535 76 18412824659694605271", "14144814 61 18410292510222245898", "14790565 3 18195541302186557793", "15196674 1 18410855442948312101", "15309172 13 18339370669041497891", "15442244 35 18265894657896592810", "15536298 74 18343019982641576024", "16945 1 18266741474753951077", "17804303 29 18413112766253652212", "1813 80 16807290195328201674", "18186145 218 18268995293175995804", "193761 8 18050567636067779877", "19591789 44 18338238163385750683", "20510252 161 18272370815306192688", "20588541 1 18341614785026828022", "21029758 11 18343012298861064217", "21029758 27 18187940490056554005", "21267235 1 18410301306458069514", "21501502 16 18266179615637853036", "2334 1 18410855455843750496", "23402539 116 18271232846572584902", "23419403 2 16255800678328467449", "23463225 33 18408604734309560124", "23559900 14 18343018857908809646", "238 59 16237828795816969917", "2748010 2 18410857624807516365", "335352 9 17978509732760415628", "34934 24 18410284831147781162", "474 4 17096378413528812052", "5104073 3 18410573980893427594", "528886 8 18411412878168987306", "53812653 166 18342453763943950480", "54173680 148 18265335182276457739", "69090 78 18413102853585132191", "7364860 26 18197497548273203720", "7832392 63 18412260670379878898", "8809292 202 18334861648954695490", "9709674 26 18341898497787547342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 593, 10, -2 }, { 255, 10, -2 }, { 6, 10, -1 }, { 148, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 }, { -43, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 77759, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, 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 { "24", "1 -0.57", "10 0.4", "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 0.27", "2 0.3", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.71", "5 0.23", "6 0.09", "7 0.05", "8 -0.15", "9 0.09" } }, { 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 1 acceptor", "1 2 donor", "1 3 acceptor", "5 2 3 4 5 8 rings", "6 4 5 6 7 9 10 rings", "6 4 6 8 11 12 15 rings", "6 7 9 13 14 16 17 rings" } } }, count { heavy-atom 17, 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 4 } } }