PC-Compounds ::= { { id { id cid 1576 }, 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 }, element { o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 4, 3, 9, 17, 4, 5, 13, 6, 14, 15, 16, 7, 8, 10, 18, 11, 19, 20, 21, 22, 12, 23, 12, 24, 25 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 13, parity any, type tetrahedral } }, 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 }, conformers { { x { { 12112, 10, -4 }, { 30743, 10, -4 }, { 18344, 10, -4 }, { 8051, 10, -4 }, { 2111, 10, -3 }, { -6158, 10, -4 }, { -11477, 10, -4 }, { -1447, 10, -3 }, { 28372, 10, -4 }, { -25108, 10, -4 }, { -28099, 10, -4 }, { -33419, 10, -4 }, { 14483, 10, -4 }, { 25495, 10, -4 }, { 28141, 10, -4 }, { 12081, 10, -4 }, { 37616, 10, -4 }, { -5406, 10, -4 }, { -10507, 10, -4 }, { 38027, 10, -4 }, { 23602, 10, -4 }, { 22497, 10, -4 }, { -29252, 10, -4 }, { -3457, 10, -3 }, { -44029, 10, -4 } }, y { { 11109, 10, -4 }, { 732, 10, -4 }, { -6811, 10, -4 }, { 239, 10, -3 }, { -19073, 10, -4 }, { 1097, 10, -4 }, { -11315, 10, -4 }, { 12271, 10, -4 }, { 12497, 10, -4 }, { -12553, 10, -4 }, { 11034, 10, -4 }, { -1378, 10, -4 }, { -9976, 10, -4 }, { -16214, 10, -4 }, { -25832, 10, -4 }, { -24784, 10, -4 }, { -5246, 10, -4 }, { -20246, 10, -4 }, { 22037, 10, -4 }, { 17089, 10, -4 }, { 9929, 10, -4 }, { 20258, 10, -4 }, { -22209, 10, -4 }, { 19736, 10, -4 }, { -2339, 10, -4 } }, z { { -1266, 10, -3 }, { 4166, 10, -4 }, { 2238, 10, -4 }, { -4681, 10, -4 }, { -6362, 10, -4 }, { -1875, 10, -4 }, { 162, 10, -3 }, { -2675, 10, -4 }, { 12374, 10, -4 }, { 4315, 10, -4 }, { 23, 10, -4 }, { 3518, 10, -4 }, { 12, 10, -1 }, { -16002, 10, -4 }, { -1367, 10, -4 }, { -8642, 10, -4 }, { 8753, 10, -4 }, { 247, 10, -3 }, { -5333, 10, -4 }, { 14767, 10, -4 }, { 21895, 10, -4 }, { 74, 10, -2 }, { 7061, 10, -4 }, { -584, 10, -4 }, { 5626, 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 "0000062800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 305579, 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 { 20297, 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 18341608183461978401", "10857977 72 18261107495621654353", "12251169 10 18261942029579752952", "12326174 3 16845302609410933094", "12382932 28 18408882962095796985", "12696612 119 18113901597561211828", "12932764 1 17988929976297816415", "14144814 61 18186805768307698481", "14325111 11 18339080393655743877", "15219456 202 18343300340663117122", "15775835 57 17846497066676850782", "16945 1 18337118972328146071", "17804303 29 18195252122143395998", "20201158 50 18413387622559139835", "20361792 2 16081083779433142430", "20528008 55 18341041982523989721", "20559304 39 18261124014076599757", "20645464 45 18412539890572696715", "20711985 327 17313099765654905316", "20715346 28 18409729525998769951", "20871998 184 18270684293719233495", "21501925 9 18187363293939068547", "23552423 10 18040726882666789719", "2748010 2 18335423400770373431", "3248919 1 18186523232590194791", "369184 2 17989204828725041795", "5084963 1 18335994055894961085", "7364860 26 18337403732897166948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 529, 10, -2 }, { 167, 10, -2 }, { 94, 10, -2 }, { 31, 10, -2 }, { 33, 10, -2 }, { -1, 10, -2 }, { -3, 10, -1 }, { 123, 10, -2 }, { -4, 10, -1 }, { -5, 10, -2 }, { -47, 10, -2 }, { -2, 10, -1 }, { 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 { 481554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1376, 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, 10, 8, 6, 18, 22, 5, 21, 4, 7, 13, 19, 17, 9, 14, 2, 3, 15, 11, 20, 12, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "17 0.36", "18 0.15", "19 0.15", "2 -0.9", "23 0.15", "24 0.15", "25 0.15", "3 0.33", "4 0.42", "6 0.09", "7 -0.15", "8 -0.15", "9 0.27" } }, { 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 { "4", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }