PC-Compounds ::= { { id { id cid 26757 }, 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 { n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14 }, aid2 { 2, 6, 7, 3, 4, 15, 5, 16, 17, 18, 19, 20, 8, 9, 13, 21, 22, 23, 24, 25, 10, 26, 11, 27, 12, 28, 12, 29, 30, 14, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 15, parity clockwise, 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, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -20759, 10, -4 }, { -7117, 10, -4 }, { 2983, 10, -4 }, { -5554, 10, -4 }, { 17388, 10, -4 }, { -305, 10, -2 }, { -22732, 10, -4 }, { 24121, 10, -4 }, { 23614, 10, -4 }, { 37427, 10, -4 }, { 36921, 10, -4 }, { 43829, 10, -4 }, { -44193, 10, -4 }, { -55426, 10, -4 }, { -5388, 10, -4 }, { 1439, 10, -4 }, { 1761, 10, -4 }, { -11226, 10, -4 }, { -8422, 10, -4 }, { 4753, 10, -4 }, { -2928, 10, -3 }, { -29723, 10, -4 }, { -17486, 10, -4 }, { -3315, 10, -3 }, { -19576, 10, -4 }, { 19273, 10, -4 }, { 18317, 10, -4 }, { 42811, 10, -4 }, { 41903, 10, -4 }, { 54191, 10, -4 }, { -65388, 10, -4 } }, y { { -1101, 10, -4 }, { 1461, 10, -4 }, { -4049, 10, -4 }, { 165, 10, -2 }, { -225, 10, -3 }, { 3942, 10, -4 }, { -15396, 10, -4 }, { 9294, 10, -4 }, { -12176, 10, -4 }, { 10957, 10, -4 }, { -10512, 10, -4 }, { 1054, 10, -4 }, { 1944, 10, -4 }, { 331, 10, -4 }, { -3558, 10, -4 }, { 67, 10, -3 }, { -14802, 10, -4 }, { 20142, 10, -4 }, { 22293, 10, -4 }, { 19171, 10, -4 }, { -814, 10, -4 }, { 14755, 10, -4 }, { -18806, 10, -4 }, { -18002, 10, -4 }, { -21492, 10, -4 }, { 17038, 10, -4 }, { -21206, 10, -4 }, { 19955, 10, -4 }, { -18219, 10, -4 }, { 2348, 10, -4 }, { -1105, 10, -4 } }, z { { -2416, 10, -4 }, { 2301, 10, -4 }, { -7929, 10, -4 }, { 4558, 10, -4 }, { -3775, 10, -4 }, { 7237, 10, -4 }, { -472, 10, -3 }, { -7442, 10, -4 }, { 3625, 10, -4 }, { -3606, 10, -4 }, { 746, 10, -3 }, { 3846, 10, -4 }, { 239, 10, -3 }, { -153, 10, -3 }, { 11932, 10, -4 }, { -17734, 10, -4 }, { -9615, 10, -4 }, { 1318, 10, -3 }, { -4293, 10, -4 }, { 7028, 10, -4 }, { 17051, 10, -4 }, { 8667, 10, -4 }, { -13701, 10, -4 }, { -6864, 10, -4 }, { 3833, 10, -4 }, { -13317, 10, -4 }, { 6519, 10, -4 }, { -6437, 10, -4 }, { 13268, 10, -4 }, { 6831, 10, -4 }, { -501, 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 "000068850000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 380299, 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 { 15223, 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 18059858376120400774", "11401426 45 18202561766224343197", "11471102 20 18259987076119448596", "12236239 1 18411136943979708678", "12251169 10 18410292506111953342", "12815109 37 18412260636183742401", "13675066 3 17676210177950695997", "13760787 19 18336549416625580158", "14123238 8 18186802482852856933", "15242433 33 18409731776445744375", "15375462 189 18408320003526216730", "17834072 33 18339078293659517719", "17834076 25 18413389843104535686", "18186145 218 17676482865192496270", "19050596 39 18409726287862571050", "200 152 18334853900749108869", "20279233 1 16660651747280510267", "20559304 39 18412266099877995480", "20645477 70 18114460072064083394", "21267235 1 18409738326629599314", "22485316 2 18186521020819239419", "23048698 100 18334861606010056912", "23402539 116 18201430364438131349", "23557571 272 17489597722773676472", "23559900 14 18408325492963951778", "26918003 58 17821729442064031312", "300161 21 18410567418251963732", "42 15 17821449045234907335", "5374978 207 18412822478062040280", "537710 114 18343304772942987009", "69090 78 18113054947954201571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28313, 10, -2 }, { 1007, 10, -2 }, { 135, 10, -2 }, { 86, 10, -2 }, { 715, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -1, 10, -1 }, { 88, 10, -2 }, { -48, 10, -2 }, { 3, 10, -2 }, { -19, 10, -2 }, { 1, 10, -2 }, { -71, 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 { 569553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1667, 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 { 13, 10, 9, 16, 6, 22, 19, 14, 23, 15, 18, 26, 17, 1, 21, 7, 27, 8, 24, 4, 12, 3, 20, 2, 28, 11, 25, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.81", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.2", "14 -0.18", "2 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "31 0.18", "5 -0.14", "6 0.47", "7 0.27", "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 { 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 { "3", "1 1 cation", "1 14 hydrophobe", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }