PC-Compounds ::= { { id { id cid 54680431 }, 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, 31, 32 }, element { o, o, n, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 29, 8, 4, 8, 12, 5, 10, 7, 11, 7, 8, 9, 15, 16, 13, 20, 14, 21, 22, 23, 24, 14, 25, 26, 17, 27, 18, 28, 19, 30, 19, 31, 32 }, order { single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 31, 32 }, conformers { { x { { 2949, 10, -4 }, { 7851, 10, -4 }, { -1381, 10, -3 }, { -22513, 10, -4 }, { -17003, 10, -4 }, { 5731, 10, -4 }, { -235, 10, -3 }, { 8, 10, -3 }, { 20384, 10, -4 }, { -36517, 10, -4 }, { -25685, 10, -4 }, { -19646, 10, -4 }, { -44947, 10, -4 }, { -39532, 10, -4 }, { 27345, 10, -4 }, { 2727, 10, -3 }, { 41195, 10, -4 }, { 41118, 10, -4 }, { 48081, 10, -4 }, { -41232, 10, -4 }, { -21922, 10, -4 }, { -25666, 10, -4 }, { -25768, 10, -4 }, { -1192, 10, -3 }, { -55722, 10, -4 }, { -46047, 10, -4 }, { 22118, 10, -4 }, { 21984, 10, -4 }, { -3294, 10, -4 }, { 46616, 10, -4 }, { 46481, 10, -4 }, { 58863, 10, -4 } }, y { { -22503, 10, -4 }, { 24418, 10, -4 }, { 16107, 10, -4 }, { 4735, 10, -4 }, { -8212, 10, -4 }, { 994, 10, -4 }, { -9729, 10, -4 }, { 14858, 10, -4 }, { -77, 10, -3 }, { 6228, 10, -4 }, { -19286, 10, -4 }, { 29511, 10, -4 }, { -4873, 10, -4 }, { -17628, 10, -4 }, { -2094, 10, -4 }, { -1111, 10, -4 }, { -3762, 10, -4 }, { -2778, 10, -4 }, { -4104, 10, -4 }, { 16012, 10, -4 }, { -29469, 10, -4 }, { 30755, 10, -4 }, { 30943, 10, -4 }, { 37253, 10, -4 }, { -3519, 10, -4 }, { -2631, 10, -3 }, { -1841, 10, -4 }, { -86, 10, -4 }, { -28276, 10, -4 }, { -4792, 10, -4 }, { -3043, 10, -4 }, { -5401, 10, -4 } }, z { { 981, 10, -4 }, { -926, 10, -4 }, { 134, 10, -4 }, { 244, 10, -4 }, { 63, 10, -4 }, { -213, 10, -4 }, { 2, 10, -2 }, { -394, 10, -4 }, { -94, 10, -4 }, { 321, 10, -4 }, { -437, 10, -4 }, { 316, 10, -4 }, { 3, 10, -3 }, { -416, 10, -4 }, { -12109, 10, -4 }, { 1203, 10, -3 }, { -11999, 10, -4 }, { 12142, 10, -4 }, { 127, 10, -4 }, { 518, 10, -4 }, { -939, 10, -4 }, { 9371, 10, -4 }, { -8643, 10, -4 }, { 363, 10, -4 }, { 55, 10, -4 }, { -767, 10, -4 }, { -21639, 10, -4 }, { 21476, 10, -4 }, { 5652, 10, -4 }, { -21353, 10, -4 }, { 21583, 10, -4 }, { 215, 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 "03425B6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 660237, 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 { 25394, 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 18261391169885604899", "10319926 262 18197756853398489858", "10493431 412 18054519010887653473", "10967382 1 18050287273909533569", "11132069 177 18413671301017480107", "11543360 7 15647053823679781939", "11680986 33 18047756193499266609", "12236239 1 17748545922971942298", "12553582 1 18408604773148979635", "13140716 1 18338802337721038049", "13862211 1 18410288138399719243", "14115302 16 17676491695640001586", "14178342 30 18267017254667675368", "14386348 63 17917714595587915518", "14790565 3 18338533945131152545", "15196674 1 18338517551113532173", "15209294 21 17845946104562767745", "15375462 189 18040429997062435403", "15536298 74 18269836582722200233", "15848700 24 18343298205863891638", "16752209 62 18335135371425564594", "16945 1 18410012105082879333", "17357779 13 18271229586919410061", "17804303 29 18413670231602376001", "18222031 100 18270394014043566359", "19141452 34 17775286109999809439", "200 152 16443060586919819396", "20028762 73 18057326308881701015", "20510252 161 18272088258097878768", "20905425 154 18197500619100993510", "21029758 27 18187933910424995909", "21033648 29 17203315693973707538", "21065201 7 18341332185106497322", "21267235 1 18410019870621387235", "2297311 6 18341623611279677494", "2334 1 18050286161513049377", "23366157 5 17825948401319181684", "23402539 116 18413100671493962662", "23557571 272 18201163157168737036", "23559900 14 18271249297009478718", "2748010 2 18194395817692179021", "335352 9 18410575081133210933", "34934 24 18337946788941627563", "43471831 8 18262796259630707938", "474 4 17024605606029895892", "5104073 3 18268154339307407515", "59755656 215 18338518513039078974", "69090 78 17489582381060727254", "7364860 26 18055073421960572400", "77492 1 17603871070508205024", "81228 2 18339376170620596241", "8863177 126 17607821800787728555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 863, 10, -2 }, { 228, 10, -2 }, { 92, 10, -2 }, { 304, 10, -2 }, { 123, 10, -2 }, { 0, 10, 0 }, { -26, 10, -1 }, { 2, 10, -2 }, { -217, 10, -2 }, { -2, 10, -2 }, { 11, 10, -1 }, { -8, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82819, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 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 { "29", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.3", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "4 0.12", "5 0.03", "6 -0.01", "7 0.05", "8 0.62", "9 0.03" } }, { 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 { 1, 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 { "5", "1 1 donor", "1 2 acceptor", "6 3 4 5 6 7 8 rings", "6 4 5 10 11 13 14 rings", "6 9 15 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 3 } } }