PC-Compounds ::= { { id { id cid 460749 }, 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, 31 }, element { cl, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 11, 14, 7, 9, 15, 11, 14, 16, 10, 12, 12, 9, 14, 10, 11, 13, 17, 18, 22, 23, 24, 25, 26, 27, 19, 28, 20, 29, 21, 30, 21, 31 }, order { single, double, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 31 }, conformers { { x { { -66295, 10, -4 }, { 1715, 10, -3 }, { 52211, 10, -4 }, { 8579, 10, -4 }, { 35459, 10, -4 }, { 263, 10, -4 }, { -4758, 10, -4 }, { 31061, 10, -4 }, { 18234, 10, -4 }, { 13011, 10, -4 }, { 22055, 10, -4 }, { -8362, 10, -4 }, { -22517, 10, -4 }, { 40116, 10, -4 }, { 12032, 10, -4 }, { 45479, 10, -4 }, { -32133, 10, -4 }, { -26387, 10, -4 }, { -4568, 10, -3 }, { -39935, 10, -4 }, { -49583, 10, -4 }, { 16976, 10, -4 }, { 3167, 10, -4 }, { 18793, 10, -4 }, { 51957, 10, -4 }, { 40945, 10, -4 }, { 51615, 10, -4 }, { -29434, 10, -4 }, { -19216, 10, -4 }, { -5309, 10, -3 }, { -42834, 10, -4 } }, y { { 9143, 10, -4 }, { 26601, 10, -4 }, { -4059, 10, -4 }, { -20126, 10, -4 }, { 11766, 10, -4 }, { 5692, 10, -4 }, { -17536, 10, -4 }, { -12046, 10, -4 }, { -1029, 10, -3 }, { 3604, 10, -4 }, { 15421, 10, -4 }, { -5049, 10, -4 }, { -158, 10, -3 }, { -1622, 10, -4 }, { -34251, 10, -4 }, { 22354, 10, -4 }, { -11661, 10, -4 }, { 11806, 10, -4 }, { -8343, 10, -4 }, { 15125, 10, -4 }, { 505, 10, -3 }, { -36858, 10, -4 }, { -40609, 10, -4 }, { -36601, 10, -4 }, { 21147, 10, -4 }, { 32295, 10, -4 }, { 21327, 10, -4 }, { -22186, 10, -4 }, { 19964, 10, -4 }, { -16297, 10, -4 }, { 25602, 10, -4 } }, z { { -231, 10, -4 }, { 352, 10, -4 }, { -48, 10, -3 }, { 229, 10, -4 }, { -51, 10, -4 }, { 176, 10, -4 }, { 13, 10, -3 }, { -103, 10, -4 }, { 82, 10, -4 }, { 15, 10, -3 }, { 171, 10, -4 }, { 122, 10, -4 }, { 25, 10, -4 }, { -223, 10, -4 }, { 116, 10, -4 }, { -133, 10, -4 }, { -59, 10, -4 }, { 32, 10, -4 }, { -136, 10, -4 }, { -43, 10, -4 }, { -127, 10, -4 }, { -9298, 10, -4 }, { 1152, 10, -4 }, { 8401, 10, -4 }, { 8607, 10, -4 }, { 54, 10, -4 }, { -9139, 10, -4 }, { -65, 10, -4 }, { 101, 10, -4 }, { -202, 10, -4 }, { -36, 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 "000707CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54106, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4064, 10, -2 } }, { 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 17834113048692993962", "10616163 171 18412263973811739935", "10693767 8 17987238824699962958", "10967382 1 18410856525301169706", "11471102 20 18411135822718898847", "12107183 9 17549265831359467929", "12236239 1 17917991677008196133", "12592029 89 18409449167740346130", "12644460 14 18261674766243857507", "12730499 353 18336273379336033123", "12788726 201 17202769173130108129", "13140716 1 18337385049689124514", "138480 1 17906170650840678667", "14341114 176 18408610270712568633", "14528608 73 18412824707313428263", "14790565 3 18409736187762721036", "15196674 1 18410855498782880453", "15442244 35 18052258384598935971", "15536298 74 18342176665322415573", "1601671 61 18409448046895858036", "18681886 176 18343576369674102746", "19784866 9 18412824664089559203", "200 152 18131348614211929433", "20157964 124 18410571744128166613", "20645477 70 18200877275328903015", "21267235 1 18411990130405838550", "21709351 56 18411411830592599871", "23227448 37 18342457101223398879", "23402539 116 18273208725102973061", "23402655 69 18271805752291801269", "23557571 272 13470689213838245547", "23558518 356 17540246979726629096", "23559900 14 18411132541870345513", "29717793 49 17704077269749289500", "3004659 81 18261117340668060686", "335352 9 18410856560478650966", "350125 39 18409449197736571037", "351380 180 18410854386724188265", "3545911 37 18409168792791844205", "4072396 5 18336816507983819442", "4073 2 18040722514426639323", "4214541 1 18410856568862837317", "42630746 31 18341895160323352831", "474 4 18409731768114116833", "5104073 3 18409166644669848177", "543358 83 18268996384308646579", "59755656 215 18335985272708050511", "6138700 20 18339084770797754494", "633830 44 18342173379783412286", "7364860 26 18339924805537826999", "77779 3 18410856564293511469", "8272917 22 18340771450981836415", "9709674 26 18410017620021893155", "9999458 23 18334577940932575214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3974, 10, -1 }, { 1192, 10, -2 }, { 268, 10, -2 }, { 59, 10, -2 }, { 938, 10, -2 }, { 102, 10, -2 }, { 0, 10, 0 }, { -495, 10, -2 }, { -16, 10, -2 }, { -223, 10, -2 }, { 2, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 86208, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2177, 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, 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 { "25", "1 -0.18", "10 0.45", "11 0.63", "12 0.57", "13 0.09", "14 0.84", "15 0.37", "16 0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.38", "5 -0.42", "6 -0.66", "7 -0.49", "8 -0.66", "9 0.5" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 8 donor", "3 6 7 12 cation", "6 13 17 18 19 20 21 rings", "6 4 6 7 9 10 12 rings", "6 5 8 9 10 11 14 rings" } } }, count { heavy-atom 21, 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 } } }