PC-Compounds ::= { { id { id cid 5381782 }, 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, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 9, 10, 3, 7, 8, 4, 24, 11, 6, 12, 13, 9, 16, 17, 10, 18, 19, 20, 21, 22, 23, 12, 13, 14, 15, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 28, 29, 30 }, conformers { { x { { -44631, 10, -4 }, { -1656, 10, -3 }, { -3836, 10, -4 }, { 4786, 10, -4 }, { 39265, 10, -4 }, { 34486, 10, -4 }, { -2225, 10, -3 }, { -25432, 10, -4 }, { -36145, 10, -4 }, { -39258, 10, -4 }, { 1693, 10, -3 }, { 29178, 10, -4 }, { 21612, 10, -4 }, { 29328, 10, -4 }, { 12527, 10, -4 }, { -23059, 10, -4 }, { -16093, 10, -4 }, { -21451, 10, -4 }, { -26351, 10, -4 }, { -35727, 10, -4 }, { -40707, 10, -4 }, { -46102, 10, -4 }, { -38952, 10, -4 }, { -5028, 10, -4 }, { 23115, 10, -4 }, { 25382, 10, -4 }, { 39545, 10, -4 }, { 18609, 10, -4 }, { 7839, 10, -4 }, { 533, 10, -3 } }, y { { -256, 10, -3 }, { 53, 10, -3 }, { 3931, 10, -4 }, { -6219, 10, -4 }, { -1821, 10, -4 }, { 11917, 10, -4 }, { -10886, 10, -4 }, { 12177, 10, -4 }, { -13995, 10, -4 }, { 8541, 10, -4 }, { -2099, 10, -4 }, { -9945, 10, -4 }, { 118, 10, -2 }, { -24721, 10, -4 }, { 23349, 10, -4 }, { -8656, 10, -4 }, { -19887, 10, -4 }, { 20586, 10, -4 }, { 15405, 10, -4 }, { -17187, 10, -4 }, { -22114, 10, -4 }, { 16984, 10, -4 }, { 6148, 10, -4 }, { 5646, 10, -4 }, { -28034, 10, -4 }, { -2889, 10, -3 }, { -2831, 10, -3 }, { 32466, 10, -4 }, { 23435, 10, -4 }, { 24132, 10, -4 } }, z { { 917, 10, -4 }, { -2035, 10, -4 }, { 3652, 10, -4 }, { 206, 10, -3 }, { -2163, 10, -4 }, { -885, 10, -4 }, { 526, 10, -3 }, { -934, 10, -4 }, { -251, 10, -4 }, { -6296, 10, -4 }, { 689, 10, -4 }, { -1261, 10, -4 }, { 763, 10, -4 }, { -1997, 10, -4 }, { 2481, 10, -4 }, { 15987, 10, -4 }, { 412, 10, -3 }, { -6736, 10, -4 }, { 9527, 10, -4 }, { -10736, 10, -4 }, { 5503, 10, -4 }, { -4986, 10, -4 }, { -16996, 10, -4 }, { 13651, 10, -4 }, { -10358, 10, -4 }, { 7304, 10, -4 }, { -3482, 10, -4 }, { 1989, 10, -4 }, { 12348, 10, -4 }, { -5701, 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 "00521E9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576024, 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 { 31652, 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 18408318912842056005", "10616163 171 18270120248364788871", "11471102 20 18411980282341227948", "11615757 297 17988932205533458169", "116883 192 17910679765563915636", "12616999 72 18334020510133221060", "12932764 1 17561074847643903873", "13296908 3 18410575076194613043", "14144814 61 18412827966892957953", "14251717 144 18411418410340403262", "14252887 29 17775573009672838230", "14325111 11 18409166618873656713", "14415576 193 18334298716371008524", "14866123 147 17044862616547688850", "15219456 202 18409448102667148787", "15375462 6 18410293657047053271", "15442244 35 18268432321779438504", "15477762 27 18412545414106354654", "17834074 16 18409168822397867723", "18186145 218 17895188879305057207", "200 152 17988640809393309563", "20201158 50 18409731772177079482", "20279233 1 18334298677515842706", "20606313 2 18411136939742822084", "20645477 70 18342458114619513190", "21267235 1 18411991238650007598", "221490 88 18336835280969436842", "22485316 2 18343299279832685687", "23402539 116 17894621565733435124", "23402655 69 18411418401502432093", "23559900 14 18411131412077649274", "4028521 119 18040424474383404093", "4214541 1 18409729534884149037", "5104073 3 18410011031288211353", "58051976 100 18342175613551657855", "7364860 26 18341893038936530208", "77779 3 18409731759603283887", "93112 12 18410573989689154527", "9709674 26 18336270127750754523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27792, 10, -2 }, { 824, 10, -2 }, { 213, 10, -2 }, { 66, 10, -2 }, { 405, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 14, 10, -1 }, { -88, 10, -2 }, { -132, 10, -2 }, { 2, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 44, 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 { 568671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1628, 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, 7, 4, 9, 2, 11, 10, 8, 3, 12, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.56", "10 0.28", "11 0.45", "12 0.39", "13 0.39", "14 0.06", "15 0.06", "2 -0.54", "24 0.36", "3 -0.31", "4 -0.5", "5 -0.45", "6 -0.45", "7 0.27", "8 0.27", "9 0.28" } }, { 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 { 32, 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 { "6", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 5 6 11 12 13 rings", "6 1 2 7 8 9 10 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 } } }