PC-Compounds ::= { { id { id cid 645308 }, 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 { s, o, n, n, 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, 3, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 15, 16, 16, 16 }, aid2 { 11, 13, 15, 13, 15, 27, 14, 6, 7, 17, 18, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 12, 13, 14, 16, 28, 29, 30 }, order { single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 { { -6119, 10, -4 }, { -33131, 10, -4 }, { -255, 10, -2 }, { -6387, 10, -4 }, { 40975, 10, -4 }, { 34242, 10, -4 }, { 31959, 10, -4 }, { 23897, 10, -4 }, { 21185, 10, -4 }, { 11046, 10, -4 }, { 1005, 10, -3 }, { -1828, 10, -4 }, { -11976, 10, -4 }, { -4349, 10, -4 }, { -35055, 10, -4 }, { -49009, 10, -4 }, { 49346, 10, -4 }, { 45382, 10, -4 }, { 2977, 10, -3 }, { 42119, 10, -4 }, { 38375, 10, -4 }, { 27449, 10, -4 }, { 22053, 10, -4 }, { 28027, 10, -4 }, { 25587, 10, -4 }, { 17285, 10, -4 }, { -28841, 10, -4 }, { -5165, 10, -3 }, { -56154, 10, -4 }, { -49517, 10, -4 } }, y { { 14945, 10, -4 }, { 19925, 10, -4 }, { -2444, 10, -4 }, { -35728, 10, -4 }, { 5694, 10, -4 }, { -7793, 10, -4 }, { 17952, 10, -4 }, { -11866, 10, -4 }, { 19415, 10, -4 }, { -4245, 10, -4 }, { 9548, 10, -4 }, { -10284, 10, -4 }, { -1018, 10, -4 }, { -2435, 10, -3 }, { 7841, 10, -4 }, { 2407, 10, -4 }, { 67, 10, -2 }, { 5708, 10, -4 }, { -7789, 10, -4 }, { -15436, 10, -4 }, { 26843, 10, -4 }, { 17876, 10, -4 }, { -22611, 10, -4 }, { -10537, 10, -4 }, { 18202, 10, -4 }, { 29662, 10, -4 }, { -12014, 10, -4 }, { -3943, 10, -4 }, { 1066, 10, -3 }, { -344, 10, -3 } }, z { { -2189, 10, -4 }, { 641, 10, -4 }, { 871, 10, -4 }, { 321, 10, -4 }, { 3504, 10, -4 }, { 6216, 10, -4 }, { 5247, 10, -4 }, { -4285, 10, -4 }, { -5511, 10, -4 }, { -3191, 10, -4 }, { -3754, 10, -4 }, { -1438, 10, -4 }, { -732, 10, -4 }, { -466, 10, -4 }, { 1461, 10, -4 }, { 3307, 10, -4 }, { 1053, 10, -3 }, { -6541, 10, -4 }, { 16233, 10, -4 }, { 6305, 10, -4 }, { 4779, 10, -4 }, { 15249, 10, -4 }, { -3171, 10, -4 }, { -14364, 10, -4 }, { -15486, 10, -4 }, { -5078, 10, -4 }, { 1717, 10, -4 }, { -5196, 10, -4 }, { 3939, 10, -4 }, { 12534, 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 "0009D8BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 257785, 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 { "10411042 1 17186158666075458439", "10967382 1 18410575067652001884", "11680986 33 18410304618020318506", "12251169 10 18336541703106935504", "12382932 28 18340206418248461618", "12500047 106 18340763857727408008", "12507560 14 18339634521968145378", "13140716 1 18265607861592201842", "13380535 76 18342739649783430870", "13583140 156 16878487016935361309", "13922767 16 18411698746966112176", "14178342 30 18120639495458760592", "14251717 144 18411417276584769957", "14787075 74 18059285561091285345", "14897335 6 18341611563611510508", "15196674 1 18338235968488618349", "15309172 13 18409165489450264665", "15442244 35 18337386140795381742", "15502708 68 18338516318273301891", "15536298 74 18343867688547102524", "15906896 17 18128531759315418535", "16945 1 18336538404635225916", "18186145 218 18272380728159016933", "193761 8 18049725422971861526", "19591789 44 18193839241238298414", "19784866 9 18270965618482703009", "21501502 16 18192427696062592646", "21524375 3 18272089409354556287", "23184049 59 18334856108399222340", "2334 1 18337958990521644549", "23402539 116 18270953639639312885", "23463225 33 18334857216606624076", "23558518 356 17756985984347904160", "2748010 2 18336561468287845575", "3091708 16 9121756821731566723", "42630746 31 18342460318401426815", "474229 33 18411138082621205027", "58807428 26 18336535067108319482", "6333272 397 18411419505493526523", "633830 44 18129946672066691917", "69090 78 18410570716876634643", "7364860 26 18051975814284459775", "7832392 63 18338514269990600616", "81228 2 17830443235086664227", "9709674 26 18271247239319515998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31729, 10, -2 }, { 725, 10, -2 }, { 276, 10, -2 }, { 72, 10, -2 }, { 408, 10, -2 }, { 203, 10, -2 }, { 0, 10, 0 }, { -302, 10, -2 }, { 156, 10, -2 }, { 7, 10, -2 }, { -8, 10, -2 }, { -24, 10, -2 }, { -6, 10, -2 }, { -2, 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 { 650112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1825, 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 "2010.05.05" }, value ivec { 1, 6, 3, 8, 7, 4, 5, 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 { "14", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.02", "13 0.1", "14 0.54", "15 0.57", "16 0.06", "2 -0.57", "27 0.37", "3 -0.49", "4 -0.56", "8 0.18", "9 0.18" } }, { 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 { 3, 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 2 acceptor", "1 3 donor", "1 4 acceptor", "5 1 10 11 12 13 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, 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 } } }