PC-Compounds ::= { { id { id cid 24766551 }, 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 }, element { n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11 }, aid2 { 3, 6, 7, 6, 9, 10, 4, 12, 13, 5, 14, 15, 8, 16, 17, 18, 9, 19, 20, 21, 22, 23, 11, 24, 25, 26 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -1701, 10, -4 }, { 17588, 10, -4 }, { -14768, 10, -4 }, { -26538, 10, -4 }, { -24598, 10, -4 }, { 7432, 10, -4 }, { 2686, 10, -4 }, { -36069, 10, -4 }, { 14902, 10, -4 }, { 2901, 10, -3 }, { 32055, 10, -4 }, { -16089, 10, -4 }, { -13882, 10, -4 }, { -35801, 10, -4 }, { -27512, 10, -4 }, { -23835, 10, -4 }, { -15309, 10, -4 }, { 6517, 10, -4 }, { -3596, 10, -4 }, { -36836, 10, -4 }, { -45601, 10, -4 }, { -34498, 10, -4 }, { 2207, 10, -3 }, { 36083, 10, -4 }, { 41426, 10, -4 }, { 25516, 10, -4 } }, y { { 8301, 10, -4 }, { 669, 10, -4 }, { 9893, 10, -4 }, { 4507, 10, -4 }, { -10258, 10, -4 }, { -1116, 10, -4 }, { 16233, 10, -4 }, { -1556, 10, -3 }, { 114, 10, -2 }, { -6844, 10, -4 }, { -17225, 10, -4 }, { 20559, 10, -4 }, { 4614, 10, -4 }, { 5858, 10, -4 }, { 10317, 10, -4 }, { -16163, 10, -4 }, { -11742, 10, -4 }, { -8692, 10, -4 }, { 243, 10, -2 }, { -10089, 10, -4 }, { -14624, 10, -4 }, { -26142, 10, -4 }, { 14248, 10, -4 }, { -3889, 10, -4 }, { -22514, 10, -4 }, { -20713, 10, -4 } }, z { { -3969, 10, -4 }, { 1963, 10, -4 }, { -11312, 10, -4 }, { -3149, 10, -4 }, { 293, 10, -4 }, { -6546, 10, -4 }, { 6359, 10, -4 }, { 8747, 10, -4 }, { 10115, 10, -4 }, { 2692, 10, -4 }, { -5192, 10, -4 }, { -13432, 10, -4 }, { -20874, 10, -4 }, { -885, 10, -3 }, { 6099, 10, -4 }, { -891, 10, -3 }, { 5899, 10, -4 }, { -1417, 10, -3 }, { 9606, 10, -4 }, { 18198, 10, -4 }, { 3447, 10, -4 }, { 11065, 10, -4 }, { 17594, 10, -4 }, { 10394, 10, -4 }, { -3791, 10, -4 }, { -13088, 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 "0179E85700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 93017, 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 { "11471102 22 18059569226037080288", "11769659 78 18114176398290678146", "12006461 19 18336273439397172315", "12897270 3 11530474532675500751", "12932764 1 17774156932758333717", "14128692 85 18113345197401138628", "14252887 29 17898296249768595907", "14390081 3 10303818695999296679", "15775835 57 13038917624597480263", "17357990 137 15266789947674524009", "17841504 4 18202279242764091529", "19766037 51 17386867147671918963", "20201158 50 18340481162642544087", "20281407 28 18335141977111684963", "20645477 70 18341599460847598239", "20711983 138 18342453695298183745", "20715346 28 18338501032532252741", "20871999 31 17530683195522836671", "21028194 46 8934709028826718606", "21061003 4 17989207010257250318", "230 275 12823034048353781491", "23402539 116 15140961700054064366", "449060 23 17894630396239066587", "8030462 33 14851874855509369701", "8050 44 9511466610736677467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21641, 10, -2 }, { 556, 10, -2 }, { 18, 10, -1 }, { 103, 10, -2 }, { 126, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { 388, 10, -2 }, { 6, 10, -1 }, { -6, 10, -2 }, { 22, 10, -2 }, { 19, 10, -2 }, { -14, 10, -2 }, { 108, 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 { 42683, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1325, 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, 20, 26, 27, 10, 19, 22, 15, 28, 30, 18, 8, 12, 16, 29, 13, 5, 7, 14, 9, 21, 24, 17, 25, 11, 2, 4, 23, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.76", "10 0.23", "11 -0.3", "18 0.15", "19 0.15", "2 -0.63", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.51", "6 0.65", "7 0.2", "9 0.2" } }, { 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 8 hydrophobe", "3 1 2 6 cation", "5 1 2 6 7 9 rings" } } }, count { heavy-atom 11, 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 } } }