PC-Compounds ::= { { id { id cid 8421 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 12, 10, 13, 6, 21, 22, 5, 6, 14, 15, 7, 8, 16, 17, 9, 18, 11, 19, 10, 11, 20, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -17978, 10, -4 }, { -2822, 10, -3 }, { 4912, 10, -3 }, { 26738, 10, -4 }, { 1221, 10, -3 }, { 34996, 10, -4 }, { 3761, 10, -4 }, { 7071, 10, -4 }, { -9828, 10, -4 }, { -14968, 10, -4 }, { -6519, 10, -4 }, { -19577, 10, -4 }, { -36804, 10, -4 }, { 3051, 10, -3 }, { 28097, 10, -4 }, { 3399, 10, -3 }, { 31326, 10, -4 }, { 7716, 10, -4 }, { 13551, 10, -4 }, { -10453, 10, -4 }, { 50161, 10, -4 }, { 52637, 10, -4 }, { -9962, 10, -4 }, { -23907, 10, -4 }, { -2639, 10, -3 }, { -33955, 10, -4 }, { -3649, 10, -3 }, { -47029, 10, -4 } }, y { { 16983, 10, -4 }, { -6938, 10, -4 }, { 3605, 10, -4 }, { -246, 10, -3 }, { -3607, 10, -4 }, { 232, 10, -3 }, { 7319, 10, -4 }, { -15612, 10, -4 }, { 6243, 10, -4 }, { -5761, 10, -4 }, { -16687, 10, -4 }, { 25974, 10, -4 }, { -11379, 10, -4 }, { -1216, 10, -3 }, { 4422, 10, -4 }, { -47, 10, -2 }, { 12022, 10, -4 }, { 16705, 10, -4 }, { -24192, 10, -4 }, { -26064, 10, -4 }, { 10101, 10, -4 }, { -5355, 10, -4 }, { 30439, 10, -4 }, { 20809, 10, -4 }, { 33951, 10, -4 }, { -21422, 10, -4 }, { -4423, 10, -4 }, { -11732, 10, -4 } }, z { { -4404, 10, -4 }, { 5372, 10, -4 }, { 1951, 10, -4 }, { -6642, 10, -4 }, { -3475, 10, -4 }, { 5371, 10, -4 }, { -5419, 10, -4 }, { 1431, 10, -4 }, { -246, 10, -3 }, { 2446, 10, -4 }, { 4392, 10, -4 }, { 6553, 10, -4 }, { -5116, 10, -4 }, { -10152, 10, -4 }, { -15094, 10, -4 }, { 13727, 10, -4 }, { 8911, 10, -4 }, { -9229, 10, -4 }, { 301, 10, -3 }, { 8223, 10, -4 }, { -5837, 10, -4 }, { -1409, 10, -4 }, { 9282, 10, -4 }, { 15178, 10, -4 }, { 3472, 10, -4 }, { -8408, 10, -4 }, { -13562, 10, -4 }, { -1257, 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 "000020E500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 468232, 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 { 25376, 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 { "11132069 177 18410582755706947061", "11401426 45 18335976553977394911", "12932764 1 17274810351381030246", "13024252 1 12252177472230696487", "13140716 1 18047483493024957099", "13380535 21 18122921827593624567", "14325111 11 18337110069035053686", "14577589 140 12324244970515969736", "14614273 12 18041555828582084645", "14897335 6 18191584147163468181", "15219456 202 18201726089947590038", "15490181 7 17611468523756849605", "16945 1 18335718164133395519", "17846911 113 18409445920702605586", "200 152 18410001165701028007", "20510252 161 18413672400571416672", "20525323 117 18409449150623435699", "20671657 1 17762062034069449891", "21339142 36 18341037601836904021", "21501502 16 18265049124479861058", "2334 1 17687757446275743359", "23402539 116 18339633529408700487", "23557571 272 18060426810736561661", "2748010 2 18118977892380723751", "43471831 8 18187079512528588146", "53655031 270 18259983781821666291", "6333449 129 18411417276242066956", "81228 2 18336562546366841249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 624, 10, -2 }, { 201, 10, -2 }, { 8, 10, -1 }, { 572, 10, -2 }, { 104, 10, -2 }, { -1, 10, -2 }, { 15, 10, -2 }, { 28, 10, -2 }, { -186, 10, -2 }, { 34, 10, -2 }, { -2, 10, -2 }, { 4, 10, -2 }, { -12, 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 { 506996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1481, 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 { 2, 11, 23, 19, 3, 21, 8, 24, 14, 5, 9, 17, 13, 7, 15, 22, 6, 20, 18, 16, 10, 1, 4, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.08", "11 -0.15", "12 0.28", "13 0.28", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.36", "22 0.36", "3 -0.99", "4 0.14", "5 -0.14", "6 0.27", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 4, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 } } }