PC-Compounds ::= { { id { id cid 8027171 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15 }, aid2 { 4, 5, 7, 25, 26, 12, 15, 6, 16, 17, 7, 8, 9, 12, 10, 11, 18, 14, 19, 13, 20, 13, 21, 22, 23, 15, 24, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -2963, 10, -4 }, { -14424, 10, -4 }, { 40752, 10, -4 }, { 5188, 10, -4 }, { -16198, 10, -4 }, { 18999, 10, -4 }, { -22079, 10, -4 }, { -23881, 10, -4 }, { 2287, 10, -3 }, { -35643, 10, -4 }, { -37444, 10, -4 }, { 28146, 10, -4 }, { -43325, 10, -4 }, { 35761, 10, -4 }, { 4424, 10, -3 }, { 1452, 10, -4 }, { 5189, 10, -4 }, { -19466, 10, -4 }, { 15984, 10, -4 }, { -40351, 10, -4 }, { -43431, 10, -4 }, { 25631, 10, -4 }, { -53887, 10, -4 }, { 39062, 10, -4 }, { -18749, 10, -4 }, { -4566, 10, -4 }, { 54394, 10, -4 } }, y { { 4476, 10, -4 }, { -21207, 10, -4 }, { 6816, 10, -4 }, { 10034, 10, -4 }, { 2818, 10, -4 }, { 4589, 10, -4 }, { -9822, 10, -4 }, { 13979, 10, -4 }, { -72, 10, -2 }, { -11303, 10, -4 }, { 125, 10, -2 }, { 11194, 10, -4 }, { -141, 10, -4 }, { -12024, 10, -4 }, { -471, 10, -3 }, { 7396, 10, -4 }, { 20968, 10, -4 }, { 23904, 10, -4 }, { -12732, 10, -4 }, { -21098, 10, -4 }, { 21192, 10, -4 }, { 20453, 10, -4 }, { -1292, 10, -4 }, { -21223, 10, -4 }, { -30344, 10, -4 }, { -20209, 10, -4 }, { -8047, 10, -4 } }, z { { -5472, 10, -4 }, { -6427, 10, -4 }, { -7219, 10, -4 }, { 4824, 10, -4 }, { -267, 10, -3 }, { 2901, 10, -4 }, { -3084, 10, -4 }, { 642, 10, -4 }, { 9065, 10, -4 }, { -184, 10, -4 }, { 3543, 10, -4 }, { -5058, 10, -4 }, { 3129, 10, -4 }, { 7084, 10, -4 }, { -1074, 10, -4 }, { 14809, 10, -4 }, { 3999, 10, -4 }, { 921, 10, -4 }, { 15387, 10, -4 }, { -473, 10, -4 }, { 6104, 10, -4 }, { -10133, 10, -4 }, { 5382, 10, -4 }, { 11772, 10, -4 }, { -6671, 10, -4 }, { -8463, 10, -4 }, { -2943, 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 "007A7C2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 57926, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "10616163 171 18339082691216016070", "10751810 167 18412268336922980016", "12251169 10 18412260636014885325", "12346177 29 17274528914974597223", "124424 183 17561361777329515249", "128620 24 14490473084124601162", "13167823 11 18334859411250126546", "13675066 3 17846774088030801984", "13760787 19 18409452496476715028", "14144814 61 18411978065900739465", "15242433 33 18409169909092899110", "15375358 24 17346876745701277196", "15375462 189 18260542299495231138", "15669948 3 18271240629190566191", "16752209 62 18269818879367802145", "17804303 29 18272651277039567969", "17834072 33 18333733545676706989", "18186145 218 16877940538239425704", "19050596 39 18333447647163249912", "19422 9 18333450941065464810", "20279233 1 16343983606930952060", "20281475 54 18335412478462915130", "20645477 70 17895468142215692938", "21267235 1 18408895030917202618", "22485316 2 18411416224212410752", "2255824 54 17967252018499166216", "22646028 28 18334853917987084914", "23402539 116 17989199340242465725", "23402655 69 18113336375812878932", "23463225 33 18408882906219108287", "23559900 14 18060419119109699384", "351380 180 8646767781526265998", "42 15 18409449167581706881", "4214541 1 18409729534520463949", "465052 167 18338806735936756579", "474 4 17460603751853056220", "4921388 177 16153718660320719019", "5104073 3 18410574002331522673", "58051976 100 18335140903422582765", "74978 22 18272363226082993665", "77779 3 18335422365488101984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29286, 10, -2 }, { 919, 10, -2 }, { 161, 10, -2 }, { 82, 10, -2 }, { 203, 10, -2 }, { 35, 10, -2 }, { -4, 10, -2 }, { 49, 10, -2 }, { -26, 10, -2 }, { -6, 10, -1 }, { 1, 10, -1 }, { 3, 10, -1 }, { 5, 10, -2 }, { -76, 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 { 626302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1616, 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, 37, 56, 24, 16, 61, 44, 26, 18, 23, 6, 25, 4, 47, 63, 17, 40, 42, 67, 34, 32, 55, 9, 38, 3, 68, 29, 45, 39, 31, 2, 50, 15, 36, 54, 5, 57, 11, 22, 33, 28, 35, 60, 53, 7, 65, 46, 52, 10, 27, 51, 58, 21, 59, 8, 48, 66, 62, 12, 64, 13, 49, 41, 19, 14, 30, 43, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.16", "13 -0.15", "14 -0.15", "15 0.16", "18 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "3 -0.62", "4 0.42", "5 0.08", "6 -0.14", "7 0.1", "8 -0.15", "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 { 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 { "6", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "6 3 6 9 12 14 15 rings", "6 5 7 8 10 11 13 rings" } } }, count { heavy-atom 15, 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 1 } } }