PC-Compounds ::= { { id { id cid 3721046 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15 }, aid2 { 15, 16, 7, 7, 9, 15, 20, 10, 16, 21, 13, 17, 10, 11, 12, 13, 18, 14, 19, 14, 17, 16 }, order { double, double, single, double, single, single, single, single, single, single, single, triple, double, 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 }, conformers { { x { { 42551, 10, -4 }, { 43332, 10, -4 }, { -28802, 10, -4 }, { -3968, 10, -3 }, { 1945, 10, -3 }, { 20269, 10, -4 }, { -28996, 10, -4 }, { -37925, 10, -4 }, { 7484, 10, -4 }, { 7894, 10, -4 }, { -4772, 10, -4 }, { -3946, 10, -4 }, { -16625, 10, -4 }, { -16212, 10, -4 }, { 31878, 10, -4 }, { 32323, 10, -4 }, { -28222, 10, -4 }, { -4774, 10, -4 }, { -3569, 10, -4 }, { 18906, 10, -4 }, { 20323, 10, -4 } }, y { { 13646, 10, -4 }, { -12825, 10, -4 }, { 25217, 10, -4 }, { 6149, 10, -4 }, { 13583, 10, -4 }, { -14124, 10, -4 }, { 12691, 10, -4 }, { -22458, 10, -4 }, { 6324, 10, -4 }, { -7586, 10, -4 }, { 12999, 10, -4 }, { -14972, 10, -4 }, { 5634, 10, -4 }, { -8321, 10, -4 }, { 7637, 10, -4 }, { -7455, 10, -4 }, { -1614, 10, -3 }, { 23875, 10, -4 }, { -25847, 10, -4 }, { 23728, 10, -4 }, { -24284, 10, -4 } }, z { { 4, 10, -4 }, { 17, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -8, 10, -4 }, { 3, 10, -4 }, { 12, 10, -4 }, { -7, 10, -4 }, { -12, 10, -4 }, { -3, 10, -4 }, { -15, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { -18, 10, -4 }, { 1, 10, -4 }, { -8, 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 "0038C75600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485134, 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 { 50872, 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 { "10062212 137 18411971451630348810", "10608611 8 18412260640478924000", "10616163 171 18412263917365222423", "10967382 1 18338517413315746149", "11132069 177 18410568470672003552", "11806522 49 18264204892775791103", "12032990 46 18410577326668006722", "13140716 1 18339073800875696122", "13296908 3 18412263943424708726", "13380535 76 18340767027255055831", "14144814 61 18410855481840433682", "14325111 11 18410573994036953728", "14790565 3 15522944572431862147", "15196674 1 18410575102265025698", "15219456 202 18413672417761770070", "15442244 35 18337389319002570138", "15536298 74 18413670219017998370", "16945 1 18194402186632676871", "17492 89 18410575093544131786", "18186145 218 18040711450938966022", "19422 9 18334859428662182190", "200 152 18059286665024701903", "20510252 161 18343023328041317889", "21267235 1 18410301293420251794", "21501502 16 18409167722680264774", "221490 88 18410017667044539194", "2334 1 18411136973764865863", "23402539 116 18268140036602392903", "23463225 33 18408604772995888380", "23557571 272 18272100430240631478", "23559900 14 18199183984920983950", "2748010 2 18411981368656613671", "2871803 45 18335132141816302015", "3312278 4 18341897393674652785", "335352 9 18194683666104821814", "4214541 1 18410573959540097796", "5104073 3 18411135844584145842", "69090 78 18341327812729342391", "77779 3 18410857663805113270", "7832392 63 18337952290293716748", "8809292 202 18335143076576028579", "9709674 26 18410299146258454614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30645, 10, -2 }, { 745, 10, -2 }, { 224, 10, -2 }, { 57, 10, -2 }, { 24, 10, -1 }, { 18, 10, -2 }, { 0, 10, 0 }, { -37, 10, -2 }, { 0, 10, 0 }, { -146, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 675396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1608, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 0.12", "11 -0.15", "12 -0.15", "13 0.13", "14 0.07", "15 0.63", "16 0.63", "17 0.48", "18 0.15", "19 0.15", "2 -0.57", "20 0.37", "21 0.37", "3 -0.52", "4 -0.52", "5 -0.55", "6 -0.55", "7 0.91", "8 -0.56", "9 0.12" } }, { 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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 8 acceptor", "6 5 6 9 10 15 16 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 17, 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 4 } } }