PC-Compounds ::= { { id { id cid 10690 }, 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, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 8, 20, 9, 21, 10, 22, 11, 23, 12, 24, 13, 25, 13, 9, 10, 14, 11, 15, 12, 16, 13, 17, 18, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 9, below 17, parity counterclockwise, 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 { { 15938, 10, -4 }, { -1162, 10, -3 }, { 3116, 10, -3 }, { -14072, 10, -4 }, { 30744, 10, -4 }, { -24828, 10, -4 }, { -36499, 10, -4 }, { 9727, 10, -4 }, { -388, 10, -3 }, { 18996, 10, -4 }, { -12197, 10, -4 }, { 22315, 10, -4 }, { -25784, 10, -4 }, { 8136, 10, -4 }, { -245, 10, -3 }, { 14482, 10, -4 }, { -6954, 10, -4 }, { 27638, 10, -4 }, { 13309, 10, -4 }, { 23944, 10, -4 }, { -6354, 10, -4 }, { 36191, 10, -4 }, { -18178, 10, -4 }, { 26156, 10, -4 }, { -33649, 10, -4 } }, y { { 1814, 10, -3 }, { 16756, 10, -4 }, { 4587, 10, -4 }, { 519, 10, -3 }, { -21516, 10, -4 }, { -14784, 10, -4 }, { -304, 10, -3 }, { 10546, 10, -4 }, { 5432, 10, -4 }, { -924, 10, -4 }, { -2558, 10, -4 }, { -11138, 10, -4 }, { -6692, 10, -4 }, { 17567, 10, -4 }, { -476, 10, -4 }, { -6145, 10, -4 }, { -11719, 10, -4 }, { -634, 10, -3 }, { -15857, 10, -4 }, { 22197, 10, -4 }, { 21699, 10, -4 }, { 8151, 10, -4 }, { -565, 10, -4 }, { -25785, 10, -4 }, { -17305, 10, -4 } }, z { { -10018, 10, -4 }, { -9001, 10, -4 }, { 9957, 10, -4 }, { 1704, 10, -3 }, { -1192, 10, -4 }, { -10909, 10, -4 }, { 4608, 10, -4 }, { 305, 10, -4 }, { -4935, 10, -4 }, { 4916, 10, -4 }, { 5278, 10, -4 }, { -5998, 10, -4 }, { -51, 10, -4 }, { 8579, 10, -4 }, { -1405, 10, -3 }, { 13414, 10, -4 }, { 8199, 10, -4 }, { -14275, 10, -4 }, { -10014, 10, -4 }, { -6286, 10, -4 }, { -15515, 10, -4 }, { 2441, 10, -4 }, { 23719, 10, -4 }, { 6243, 10, -4 }, { -14381, 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 "000029C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 224736, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66069, 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 { "10353120 184 17385720279644786829", "11769659 78 18201994430539892847", "12932764 1 17916596469608762849", "14390081 3 9295288343770003287", "16945 1 18339922748111049853", "18186145 218 16877939456150214765", "20201158 50 18040992972848989706", "20361792 2 18187650167499844142", "20645477 70 18115584984634824031", "20711985 344 17460313248585667420", "20871998 22 18334013874013096608", "21028194 46 10447933870942311403", "230 275 8718548268421523982", "23552423 10 18409733997091529511", "2748010 2 18264194821393610014", "369184 2 17418372489207747425", "5084963 1 18341616996813744162", "81228 2 17896034343369985284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22645, 10, -2 }, { 507, 10, -2 }, { 172, 10, -2 }, { 113, 10, -2 }, { 64, 10, -2 }, { 17, 10, -2 }, { 18, 10, -2 }, { 218, 10, -2 }, { 47, 10, -2 }, { -91, 10, -2 }, { -58, 10, -2 }, { 18, 10, -2 }, { -2, 10, -1 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 43505, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1371, 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, 25, 11, 4, 26, 27, 24, 15, 12, 21, 6, 28, 20, 23, 13, 14, 10, 16, 22, 2, 5, 17, 9, 3, 7, 18, 8, 19 } } } } }, 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 -0.68", "10 0.28", "11 0.34", "12 0.28", "13 0.66", "2 -0.68", "20 0.4", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "25 0.5", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.65", "7 -0.57", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 6 7 13 anion" } } }, count { heavy-atom 13, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }