PC-Compounds ::= { { id { id cid 3383009 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17 }, aid2 { 8, 27, 17, 4, 5, 9, 6, 10, 7, 11, 8, 12, 8, 17, 13, 18, 14, 19, 15, 20, 16, 21, 15, 22, 16, 23, 24, 25, 26 }, order { single, single, double, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 915, 10, -3 }, { -14842, 10, -4 }, { -4697, 10, -4 }, { 9466, 10, -4 }, { -13734, 10, -4 }, { 14051, 10, -4 }, { -8837, 10, -4 }, { 4846, 10, -4 }, { -10415, 10, -4 }, { 19398, 10, -4 }, { -27615, 10, -4 }, { 2781, 10, -3 }, { -2424, 10, -3 }, { 33051, 10, -4 }, { -32843, 10, -4 }, { 37257, 10, -4 }, { -17806, 10, -4 }, { -4167, 10, -4 }, { 16697, 10, -4 }, { -34914, 10, -4 }, { 31475, 10, -4 }, { -28228, 10, -4 }, { 40351, 10, -4 }, { -43591, 10, -4 }, { 47853, 10, -4 }, { -27461, 10, -4 }, { 233, 10, -3 } }, y { { 28115, 10, -4 }, { 3508, 10, -3 }, { -11401, 10, -4 }, { -8811, 10, -4 }, { -465, 10, -4 }, { 4617, 10, -4 }, { 12616, 10, -4 }, { 15118, 10, -4 }, { -24366, 10, -4 }, { -18913, 10, -4 }, { -2657, 10, -4 }, { 748, 10, -3 }, { -26405, 10, -4 }, { -15928, 10, -4 }, { -15545, 10, -4 }, { -2725, 10, -4 }, { 24188, 10, -4 }, { -33253, 10, -4 }, { -29436, 10, -4 }, { 5372, 10, -4 }, { 17722, 10, -4 }, { -36504, 10, -4 }, { -23962, 10, -4 }, { -17086, 10, -4 }, { -359, 10, -4 }, { 2308, 10, -3 }, { 33952, 10, -4 } }, z { { -1153, 10, -4 }, { 3549, 10, -4 }, { 28, 10, -4 }, { 89, 10, -4 }, { -433, 10, -4 }, { -312, 10, -4 }, { -818, 10, -4 }, { -759, 10, -4 }, { 402, 10, -4 }, { 529, 10, -4 }, { -506, 10, -4 }, { -264, 10, -4 }, { 327, 10, -4 }, { 57, 10, -3 }, { -129, 10, -4 }, { 174, 10, -4 }, { -1295, 10, -4 }, { 768, 10, -4 }, { 852, 10, -4 }, { -616, 10, -4 }, { -568, 10, -4 }, { 639, 10, -4 }, { 914, 10, -4 }, { -136, 10, -4 }, { 205, 10, -4 }, { -6452, 10, -4 }, { -4827, 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 "00339EE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 668683, 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 { 2542, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18124568944507401218", "10411042 1 18338517559530224934", "10493431 412 18053387595667640337", "10967382 1 17977948221605363222", "11578080 2 17242700231147132956", "116883 192 18413111640824612367", "12035759 4 17971782057692309428", "12553582 1 18338521948827883334", "12730499 353 17180524781321848261", "13027679 85 18338797952385381221", "13140716 1 18193839472891894762", "13380535 76 17908135482418886125", "13583140 156 14261354617798853199", "138480 1 15672666495966409961", "14178342 30 18264474114843491090", "14790565 3 17472148748309227981", "15001771 113 18337676415885677881", "15042514 8 18120375354527386514", "15309172 13 17691131435181580904", "15442244 35 18264767649909520698", "16945 1 18410575110469812478", "193761 8 18410293635519852356", "19591789 44 17258786918888772222", "20510252 161 18271242720749916712", "20645477 70 17687170303357534935", "21029758 11 18339633547015798391", "21041028 32 18265067992803845251", "21267235 1 18337963388426406274", "21501502 16 18336266722136529142", "221490 88 17831019392133664203", "22721475 48 18410014381062189822", "23184049 29 18410291410932294038", "2334 1 17761775465271809284", "23402539 116 18341881974826651231", "23463225 33 18265898136376971382", "23557571 272 18200602402165130710", "23559900 14 17910673169212359766", "238 59 16526910193841687285", "2748010 2 18194685864890674270", "3091708 16 9134404508196205041", "335352 9 18410292475994539023", "34934 24 18267575982494151646", "352729 6 17978791207679103589", "427121 178 16051583771255013315", "54173680 148 18338235964119408274", "58807428 26 17761770659161253090", "7364860 26 17834958950711054267", "81228 2 18334860506366566904", "8809292 202 18260831552500056714", "9709674 26 18271242695370788838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33811, 10, -2 }, { 505, 10, -2 }, { 355, 10, -2 }, { 61, 10, -2 }, { 196, 10, -2 }, { 209, 10, -2 }, { 0, 10, 0 }, { -238, 10, -2 }, { 2, 10, -2 }, { -177, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { -8, 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 { 76756, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 177, 10, 0 } } } } }, 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 "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 { "23", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.42", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.06", "27 0.45", "7 0.09", "8 0.08", "9 -0.15" } }, { 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 3 5 9 11 13 15 rings", "6 4 6 10 12 14 16 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 } } }