PC-Compounds ::= { { id { id cid 5354458 }, 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 { o, n, n, c, c, c, c, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 3, 6, 14, 26, 5, 6, 8, 7, 9, 10, 11, 20, 12, 21, 13, 22, 11, 23, 13, 24, 25, 15, 16, 17, 27, 18, 28, 19, 29, 19, 30, 31 }, order { double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 6, rtop 4, rbottom 10, parity any, type planar } }, 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 { { -4717, 10, -4 }, { -3502, 10, -4 }, { -14357, 10, -4 }, { 2087, 10, -3 }, { 31831, 10, -4 }, { 7499, 10, -4 }, { 30238, 10, -4 }, { 22757, 10, -4 }, { 44594, 10, -4 }, { 6252, 10, -4 }, { 18425, 10, -4 }, { 35521, 10, -4 }, { 46421, 10, -4 }, { -27011, 10, -4 }, { -38008, 10, -4 }, { -29807, 10, -4 }, { -50947, 10, -4 }, { -42745, 10, -4 }, { -53315, 10, -4 }, { 39105, 10, -4 }, { 14387, 10, -4 }, { 53249, 10, -4 }, { 17488, 10, -4 }, { 36944, 10, -4 }, { 56341, 10, -4 }, { -13809, 10, -4 }, { -36376, 10, -4 }, { -21811, 10, -4 }, { -59177, 10, -4 }, { -44594, 10, -4 }, { -63388, 10, -4 } }, y { { -22232, 10, -4 }, { 4206, 10, -4 }, { -3902, 10, -4 }, { 4214, 10, -4 }, { -4047, 10, -4 }, { -2039, 10, -4 }, { -1848, 10, -3 }, { 17978, 10, -4 }, { 1645, 10, -4 }, { -16937, 10, -4 }, { -24632, 10, -4 }, { 23497, 10, -4 }, { 15357, 10, -4 }, { 65, 10, -4 }, { -8864, 10, -4 }, { 13315, 10, -4 }, { -4812, 10, -4 }, { 17366, 10, -4 }, { 8302, 10, -4 }, { -24317, 10, -4 }, { 24514, 10, -4 }, { -4532, 10, -4 }, { -3533, 10, -3 }, { 34179, 10, -4 }, { 19679, 10, -4 }, { -12258, 10, -4 }, { -19146, 10, -4 }, { 20656, 10, -4 }, { -11869, 10, -4 }, { 27576, 10, -4 }, { 11457, 10, -4 } }, z { { -1227, 10, -4 }, { -4924, 10, -4 }, { -5442, 10, -4 }, { -1078, 10, -4 }, { 1891, 10, -4 }, { -2266, 10, -4 }, { 3795, 10, -4 }, { -2832, 10, -4 }, { 3067, 10, -4 }, { -262, 10, -4 }, { 283, 10, -3 }, { -1632, 10, -4 }, { 1311, 10, -4 }, { -2242, 10, -4 }, { -297, 10, -3 }, { 1982, 10, -4 }, { 31, 10, -3 }, { 5263, 10, -4 }, { 4426, 10, -4 }, { 608, 10, -3 }, { -5132, 10, -4 }, { 5363, 10, -4 }, { 4277, 10, -4 }, { -2999, 10, -4 }, { 224, 10, -3 }, { -11186, 10, -4 }, { -6149, 10, -4 }, { 2755, 10, -4 }, { -338, 10, -4 }, { 847, 10, -3 }, { 698, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051B3DA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 833818, 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 { 30476, 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 17761773962387794402", "10465860 228 18411420579356643668", "10493431 412 18337387266224519372", "12107183 9 17763747585806157841", "12236239 1 18060418010422347077", "12390115 104 18121515806242324756", "12633257 1 17821998818355265794", "12644460 14 18186515480369508666", "13140716 1 18263074582612327168", "13167823 11 18413387623007578135", "14341114 176 18410300177145018657", "14341114 328 18273218595096074657", "14528608 73 18413107281696304141", "14790565 3 18263371450562955676", "15196674 1 18411418388933813755", "15475509 35 16443619083113670186", "15536298 74 18341614780526385847", "17492 89 18340488855409428179", "1813 80 16805330959315453413", "18186145 218 18411697656165446316", "19050596 39 18410293597286750057", "19784866 9 18412543202119115232", "20157964 124 18338513029045921117", "20715895 44 17693658117904605049", "20739085 24 18186803552416076788", "21033648 29 16950832644454550431", "21065198 48 18341050735994341137", "21065198 57 18265333911372034131", "21065199 12 18261680285846245785", "21267235 1 18411707560196799118", "21503847 285 18340209587734080202", "21652331 79 18411418406193258941", "22854114 59 18334294266758398973", "23402539 116 18201995568595307365", "23558518 356 17612589330122486512", "23559900 14 18126845997768644487", "245318 6 17389678701699164460", "2916195 48 17845363509297305888", "335352 9 18410292524072603054", "33824 294 18334293158730689706", "350125 39 18337110060461242220", "3545911 37 18410014334107608957", "4214541 1 18410855422059239433", "42630746 31 18411136935321384302", "474 4 18335139825275131864", "5104073 3 18334865966092849057", "6333272 397 18409448119730999450", "633830 44 18343301457127871790", "77779 3 18411700954990473163", "8272917 22 18412266099429745630", "960060 61 11095881601029902824", "9709674 26 18410300177251189171", "9999458 23 18187085062005629422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37518, 10, -2 }, { 1115, 10, -2 }, { 247, 10, -2 }, { 69, 10, -2 }, { 89, 10, -1 }, { 38, 10, -2 }, { 2, 10, -2 }, { -444, 10, -2 }, { 144, 10, -2 }, { -187, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { -3, 10, -2 }, { -69, 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 { 828913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1995, 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 { 2, 3, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.56", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.49", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.46", "30 0.15", "31 0.15", "4 0.09", "5 0.03", "6 0.36", "7 -0.18", "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 { 2, 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 acceptor", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 4 5 6 7 10 11 rings", "6 4 5 8 9 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }