PC-Compounds ::= { { id { id cid 53557548 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 4, 10, 20, 5, 6, 5, 7, 11, 9, 10, 8, 19, 12, 13, 14, 15, 12, 21, 22, 23, 24, 25, 16, 26, 17, 27, 18, 28, 18, 29, 30 }, order { double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, 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, 28, 29, 30 }, conformers { { x { { -10786, 10, -4 }, { 1089, 10, -3 }, { 446, 10, -4 }, { 1963, 10, -3 }, { 14278, 10, -4 }, { -7735, 10, -4 }, { 33433, 10, -4 }, { 42034, 10, -4 }, { -22296, 10, -4 }, { -2779, 10, -4 }, { 23012, 10, -4 }, { 36832, 10, -4 }, { 56795, 10, -4 }, { -3012, 10, -3 }, { -28183, 10, -4 }, { -43834, 10, -4 }, { -41896, 10, -4 }, { -49721, 10, -4 }, { 37442, 10, -4 }, { 14802, 10, -4 }, { 19101, 10, -4 }, { 43435, 10, -4 }, { 60291, 10, -4 }, { 59574, 10, -4 }, { 62067, 10, -4 }, { -25654, 10, -4 }, { -22205, 10, -4 }, { -49925, 10, -4 }, { -46482, 10, -4 }, { -60398, 10, -4 } }, y { { -24594, 10, -4 }, { -17167, 10, -4 }, { 8701, 10, -4 }, { -6358, 10, -4 }, { 6462, 10, -4 }, { -1317, 10, -4 }, { -8464, 10, -4 }, { 2424, 10, -4 }, { 1324, 10, -4 }, { -15558, 10, -4 }, { 1731, 10, -3 }, { 15302, 10, -4 }, { 306, 10, -4 }, { -469, 10, -3 }, { 9839, 10, -4 }, { -2188, 10, -4 }, { 12342, 10, -4 }, { 6328, 10, -4 }, { -18524, 10, -4 }, { -26477, 10, -4 }, { 27406, 10, -4 }, { 23874, 10, -4 }, { -157, 10, -3 }, { -8218, 10, -4 }, { 9055, 10, -4 }, { -113, 10, -2 }, { 14567, 10, -4 }, { -686, 10, -3 }, { 18968, 10, -4 }, { 8277, 10, -4 } }, z { { -4297, 10, -4 }, { -2034, 10, -4 }, { 714, 10, -4 }, { -631, 10, -4 }, { 595, 10, -4 }, { -414, 10, -4 }, { -595, 10, -4 }, { 69, 10, -3 }, { 122, 10, -4 }, { -2358, 10, -4 }, { 1876, 10, -4 }, { 192, 10, -3 }, { 733, 10, -4 }, { 9981, 10, -4 }, { -9224, 10, -4 }, { 10491, 10, -4 }, { -8714, 10, -4 }, { 1143, 10, -4 }, { -1564, 10, -4 }, { -3132, 10, -4 }, { 2876, 10, -4 }, { 2948, 10, -4 }, { 10934, 10, -4 }, { -556, 10, -3 }, { -3222, 10, -4 }, { 17363, 10, -4 }, { -16973, 10, -4 }, { 18174, 10, -4 }, { -15995, 10, -4 }, { 1541, 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 "0331392C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 550657, 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 { 30477, 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 { "10 15 18261386815237407064", "10608611 8 18261671472505074957", "11471102 20 18341894069670470484", "11543360 7 14764341682307143528", "12119455 92 18410009935981911667", "12236239 1 17203610355064434161", "12403259 415 18409725175123624117", "12507557 5 18410576197186566745", "12592029 89 18334857190905340618", "13140716 1 18268989959269557098", "13214271 11 18187364333600599247", "13533116 47 17203329954246753198", "13583140 156 17023445526071314197", "13675066 3 18260831535509552336", "15099037 51 18412826884946262732", "15196674 1 18340205305825577490", "15219456 202 18333733486032370469", "15309172 13 18413111662721298795", "15375358 24 18261111851029657345", "1813 80 12396580672186921754", "18186145 218 18202005434061248508", "200 152 18060133228811532801", "20279233 1 18187652388293146899", "204376 136 18341896303037932503", "20645477 56 18337665429612919076", "20645477 70 18270397183344400118", "21033648 29 18337938043708406696", "21267235 1 18411427181169790010", "22854114 59 18409451384127677553", "231179 274 18334856095556485974", "23402539 116 17060338513317715513", "23402655 69 18202279182407702501", "23536379 177 15123513588428915236", "23557571 272 17313385574359242949", "23559900 14 17459192889044432570", "25 1 18341326725659589334", "335352 9 18412544315106254782", "34934 24 18412255156412173066", "350125 39 18197500846886909459", "351380 180 18260828194046146961", "3545911 37 18411702092671483937", "4325135 7 18202281433936033783", "5104073 3 18267860761012551978", "69090 78 18341047497109218335", "8272917 22 18129384791823650415", "9999458 23 18040718086921693404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 1057, 10, -2 }, { 174, 10, -2 }, { 84, 10, -2 }, { 141, 10, -2 }, { 49, 10, -2 }, { -4, 10, -2 }, { -285, 10, -2 }, { -87, 10, -2 }, { 25, 10, -2 }, { 24, 10, -2 }, { -74, 10, -2 }, { -3, 10, -2 }, { 65, 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 { 784011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 189, 10, 0 } } } } }, 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, 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 { "27", "1 -0.57", "10 0.63", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.55", "20 0.37", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "4 0.12", "5 0.18", "6 0.36", "7 -0.15", "8 -0.14", "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 { 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 1 acceptor", "1 2 donor", "1 3 acceptor", "6 2 3 4 5 6 10 rings", "6 4 5 7 8 11 12 rings", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }