PC-Compounds ::= { { id { id cid 5318979 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 8, 4, 24, 6, 27, 5, 6, 19, 9, 20, 7, 21, 8, 10, 11, 12, 13, 14, 22, 15, 23, 16, 25, 17, 26, 15, 28, 29, 18, 30, 18, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 19, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 4, bottom 7, below 21, parity any, type tetrahedral } }, 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 { { 1897, 10, -4 }, { -1471, 10, -4 }, { 19365, 10, -4 }, { -732, 10, -4 }, { -5686, 10, -4 }, { 13773, 10, -4 }, { 21884, 10, -4 }, { 1552, 10, -3 }, { -20431, 10, -4 }, { 35905, 10, -4 }, { 23039, 10, -4 }, { -24389, 10, -4 }, { -29999, 10, -4 }, { 43391, 10, -4 }, { 3696, 10, -3 }, { -37944, 10, -4 }, { -43554, 10, -4 }, { -47527, 10, -4 }, { -6946, 10, -4 }, { -4399, 10, -4 }, { 14041, 10, -4 }, { 41124, 10, -4 }, { 181, 10, -2 }, { 2227, 10, -4 }, { -17115, 10, -4 }, { -27032, 10, -4 }, { 13845, 10, -4 }, { 54242, 10, -4 }, { 42787, 10, -4 }, { -41041, 10, -4 }, { -51017, 10, -4 }, { -58081, 10, -4 } }, y { { 9885, 10, -4 }, { -13449, 10, -4 }, { -27532, 10, -4 }, { -1451, 10, -3 }, { -149, 10, -3 }, { -16848, 10, -4 }, { -4223, 10, -4 }, { 8248, 10, -4 }, { 87, 10, -3 }, { -4663, 10, -4 }, { 19948, 10, -4 }, { 799, 10, -3 }, { -408, 10, -3 }, { 7047, 10, -4 }, { 19338, 10, -4 }, { 10164, 10, -4 }, { -1908, 10, -4 }, { 5215, 10, -4 }, { -23068, 10, -4 }, { -2024, 10, -4 }, { -19705, 10, -4 }, { -14149, 10, -4 }, { 29589, 10, -4 }, { -21641, 10, -4 }, { 11867, 10, -4 }, { -9662, 10, -4 }, { -35392, 10, -4 }, { 6567, 10, -4 }, { 28443, 10, -4 }, { 15691, 10, -4 }, { -5768, 10, -4 }, { 6901, 10, -4 } }, z { { 1266, 10, -4 }, { -14941, 10, -4 }, { -3963, 10, -4 }, { -701, 10, -4 }, { 5711, 10, -4 }, { 359, 10, -3 }, { 2122, 10, -4 }, { 1198, 10, -4 }, { 302, 10, -3 }, { 2133, 10, -4 }, { -206, 10, -4 }, { -8293, 10, -4 }, { 11869, 10, -4 }, { 852, 10, -4 }, { -373, 10, -4 }, { -10764, 10, -4 }, { 9399, 10, -4 }, { -1919, 10, -4 }, { 2188, 10, -4 }, { 1662, 10, -3 }, { 14183, 10, -4 }, { 3119, 10, -4 }, { -1098, 10, -4 }, { -18652, 10, -4 }, { -15371, 10, -4 }, { 20707, 10, -4 }, { -2439, 10, -4 }, { 807, 10, -4 }, { -1405, 10, -4 }, { -19586, 10, -4 }, { 16281, 10, -4 }, { -3846, 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 "0051294300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 55391, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40638, 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 { "10608611 8 18187360996168722301", "10646746 165 17603864464479440181", "10980938 120 18411696582481761218", "11471102 20 18411136926794623216", "11543360 7 14836123316312266256", "11615757 297 18273216400241179449", "11796584 16 14045753590453336412", "12236239 1 17418375775200691633", "12592029 89 18410576184417599026", "12644460 14 18336267855707338906", "13140716 1 18268423710802371098", "13583140 156 16662025088964749952", "14026960 21 18115593780231876765", "15219456 202 18260267430347032881", "15309172 13 18342178890331733211", "15375358 24 18113616781321328609", "15653759 3 17530965791269791857", "15775835 57 18343020038038444021", "16945 1 18412830153284623050", "1813 80 17271179613520399670", "18175812 5 18040998457664592917", "18186145 218 18201442523031779056", "19049666 15 17824539673789260233", "19862831 5 17203608198653410409", "200 152 18273209803435169721", "20279233 1 18041002825946967979", "204376 136 18340488970982414568", "20645477 56 17894912880971065085", "20645477 70 18411416172477786831", "21524375 3 18339643459483832346", "21639500 275 18343011212007361673", "22854114 111 18410012147605258424", "22854114 59 18334859441415228425", "231179 274 18334011692201397756", "23227448 37 18264207083187746911", "23402539 116 17531240699721444291", "23402655 69 18341605989229516885", "23557571 272 17458347408063795661", "23559900 14 17458910318840492458", "25 1 18409726279225033648", "2748010 2 18267030646776247442", "293599 30 18337394963091036276", "296302 2 18260267438910541763", "3060560 45 18342177756845606230", "350125 39 17979640357078549145", "4072396 5 18263346050215050632", "42630746 31 18343023280754609175", "474 4 18413109493404222280", "4921388 177 15410611540755651333", "5104073 3 18114464466348202625", "633830 44 17916604105644117517", "69090 78 18341610468431766674", "7364860 26 18340771442645063726", "77492 1 17346596340324417067", "81228 2 17331103405060437698", "81539 233 18407762538494010454", "8272917 22 18342178804538018823", "9709674 26 18261116257661218283", "9999458 23 18259706713882159150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 864, 10, -2 }, { 199, 10, -2 }, { 98, 10, -2 }, { 391, 10, -2 }, { 55, 10, -2 }, { -11, 10, -2 }, { -306, 10, -2 }, { 53, 10, -2 }, { -187, 10, -2 }, { -33, 10, -2 }, { 77, 10, -2 }, { 12, 10, -2 }, { 62, 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 { 774263, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1885, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 10, 6, 2, 9, 8, 3, 4, 11, 5, 7 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.68", "22 0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "4 0.28", "5 0.42", "6 0.42", "7 -0.14", "8 0.08", "9 -0.14" } }, { 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 { 18, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "6 1 4 5 6 7 8 rings", "6 7 8 10 11 14 15 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }