PC-Compounds ::= { { id { id cid 70496919 }, 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 }, element { cl, f, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15 }, aid2 { 16, 8, 7, 13, 9, 23, 24, 17, 7, 10, 11, 8, 9, 12, 14, 18, 15, 19, 13, 20, 17, 16, 21, 16, 22 }, order { single, single, double, single, single, single, single, triple, single, double, single, single, double, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -55411, 10, -4 }, { 1711, 10, -4 }, { 1085, 10, -3 }, { 29482, 10, -4 }, { 37351, 10, -4 }, { -10654, 10, -4 }, { 3702, 10, -4 }, { 9344, 10, -4 }, { 23217, 10, -4 }, { -18347, 10, -4 }, { -16802, 10, -4 }, { 30914, 10, -4 }, { 24306, 10, -4 }, { -32186, 10, -4 }, { -30641, 10, -4 }, { -38333, 10, -4 }, { 31497, 10, -4 }, { -13747, 10, -4 }, { -10974, 10, -4 }, { 41764, 10, -4 }, { -38054, 10, -4 }, { -35297, 10, -4 }, { 39573, 10, -4 }, { 23867, 10, -4 } }, y { { -5817, 10, -4 }, { 25188, 10, -4 }, { -9851, 10, -4 }, { 27736, 10, -4 }, { -30806, 10, -4 }, { -204, 10, -4 }, { 1588, 10, -4 }, { 14205, 10, -4 }, { 15146, 10, -4 }, { 5719, 10, -4 }, { -7861, 10, -4 }, { 3602, 10, -4 }, { -8541, 10, -4 }, { 3984, 10, -4 }, { -9597, 10, -4 }, { -3674, 10, -4 }, { -20816, 10, -4 }, { 11676, 10, -4 }, { -12527, 10, -4 }, { 4115, 10, -4 }, { 8646, 10, -4 }, { -15584, 10, -4 }, { 28397, 10, -4 }, { 36123, 10, -4 } }, z { { 335, 10, -4 }, { -1963, 10, -4 }, { 791, 10, -4 }, { -2084, 10, -4 }, { 2497, 10, -4 }, { -24, 10, -4 }, { -125, 10, -4 }, { -109, 10, -3 }, { -1116, 10, -4 }, { 999, 10, -3 }, { -9932, 10, -4 }, { -19, 10, -3 }, { 735, 10, -4 }, { 10101, 10, -4 }, { -9823, 10, -4 }, { 193, 10, -4 }, { 1707, 10, -4 }, { 1784, 10, -3 }, { -1784, 10, -3 }, { -196, 10, -4 }, { 17974, 10, -4 }, { -1761, 10, -3 }, { -2087, 10, -4 }, { -2744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433B29700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514063, 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 { 30446, 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 { "10980938 120 18337954592406840844", "10989021 7 18411417267820787962", "11471102 20 18336264638586962156", "11578080 2 17700378512844987121", "12107183 9 18053109419700079817", "12236239 1 18060703913684380705", "12403259 327 15410596065556694382", "12553582 1 18266737983347180750", "13009979 54 17916877806888135602", "13533116 47 18411983581240335763", "13760787 19 18128819827425117767", "13955234 65 18410856607090171778", "14178342 30 17982431991516479898", "14576447 43 18270395113196452695", "15042514 8 17545318584404956298", "15279307 12 18127692836332954806", "15375462 189 18131073787538644683", "15442244 35 18341052904367542553", "15669948 3 17346034601499052079", "16945 1 18408323311183810272", "1813 80 18197227957787434654", "19026448 4 17967248724370039447", "19422 9 18343867710296284539", "19784866 34 18122344854889090604", "200 152 18272083899254315779", "20279233 1 17023181660571274169", "20559304 39 18201721764477575480", "20645477 70 18333726927306423947", "20871998 22 18338513024455379090", "21267235 1 18342468044631101223", "21296965 67 18265330612652502042", "221490 88 18262807374895202715", "2255824 54 18411422825856849558", "23048698 100 18341617044438121145", "23463225 33 18343302548091717023", "23557571 272 14405192772257731451", "23559900 14 18410290324168652235", "23598291 2 18200046052837770001", "2748010 2 18122046617076484132", "3071541 37 18262242230708923548", "312423 11 18341910562371274017", "474 4 18193840576778273360", "5104073 3 18272656744860101171", "54173680 148 17689152314778591312", "7364860 26 18413107282012756528", "77492 1 18060703913705479705", "7970288 3 18191864513855143810", "8272917 22 18410015472020592133", "84936 182 17986109836489854160", "9981440 41 17692237951964340376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32951, 10, -2 }, { 839, 10, -2 }, { 246, 10, -2 }, { 86, 10, -2 }, { 719, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 312, 10, -2 }, { 38, 10, -2 }, { -409, 10, -2 }, { -4, 10, -2 }, { 57, 10, -2 }, { 4, 10, -2 }, { -84, 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 { 711144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1821, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.38", "14 -0.15", "15 -0.15", "16 0.18", "17 0.48", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "24 0.4", "3 -0.62", "4 -0.9", "5 -0.56", "7 0.31", "8 0.19", "9 0.1" } }, { 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 { 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 { "6", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 3 7 8 9 12 13 rings", "6 6 10 11 14 15 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 2 } } }