PC-Compounds ::= { { id { id cid 54680430 }, 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 { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15 }, aid2 { 7, 24, 9, 6, 9, 18, 6, 7, 10, 7, 8, 9, 11, 14, 16, 17, 12, 19, 13, 20, 13, 21, 22, 15, 23, 25, 26 }, order { single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, 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 { { -5172, 10, -4 }, { -17513, 10, -4 }, { 4308, 10, -4 }, { 1123, 10, -3 }, { -12435, 10, -4 }, { 14406, 10, -4 }, { -29, 10, -2 }, { -27028, 10, -4 }, { -8909, 10, -4 }, { 21723, 10, -4 }, { 2755, 10, -3 }, { 34877, 10, -4 }, { 37782, 10, -4 }, { -35243, 10, -4 }, { -42676, 10, -4 }, { -30684, 10, -4 }, { -28634, 10, -4 }, { 6955, 10, -4 }, { 19837, 10, -4 }, { 29902, 10, -4 }, { 42852, 10, -4 }, { 48003, 10, -4 }, { -35412, 10, -4 }, { -14709, 10, -4 }, { -48539, 10, -4 }, { -4304, 10, -3 } }, y { { 22764, 10, -4 }, { -23439, 10, -4 }, { -17504, 10, -4 }, { 5728, 10, -4 }, { -223, 10, -4 }, { -7782, 10, -4 }, { 9245, 10, -4 }, { 2249, 10, -4 }, { -14668, 10, -4 }, { 15041, 10, -4 }, { -11891, 10, -4 }, { 10968, 10, -4 }, { -2471, 10, -4 }, { 1026, 10, -4 }, { 10957, 10, -4 }, { -5015, 10, -4 }, { 11965, 10, -4 }, { -27209, 10, -4 }, { 25629, 10, -4 }, { -22385, 10, -4 }, { 18341, 10, -4 }, { -5601, 10, -4 }, { -8549, 10, -4 }, { 244, 10, -2 }, { 9427, 10, -4 }, { 20716, 10, -4 } }, z { { 494, 10, -3 }, { 2914, 10, -4 }, { -37, 10, -3 }, { 1001, 10, -4 }, { 4211, 10, -4 }, { -1004, 10, -4 }, { 3476, 10, -4 }, { 6943, 10, -4 }, { 2257, 10, -4 }, { 712, 10, -4 }, { -3488, 10, -4 }, { -1749, 10, -4 }, { -389, 10, -3 }, { -5469, 10, -4 }, { -10484, 10, -4 }, { 14319, 10, -4 }, { 11742, 10, -4 }, { -1807, 10, -4 }, { 2324, 10, -4 }, { -506, 10, -3 }, { -1993, 10, -4 }, { -5799, 10, -4 }, { -10614, 10, -4 }, { 5587, 10, -4 }, { -19479, 10, -4 }, { -577, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425B6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 355678, 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 { 3047, 10, -2 } }, { 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 18337672043551058728", "10967382 1 18411987940241478050", "11132069 177 18341048601195180560", "11206711 2 18194412095143574916", "11401426 45 18342729711197394224", "11471102 20 18411698768635906756", "11543360 7 15841547509058410072", "12730499 353 18115021880547558661", "13140716 1 18340211885599677794", "13380535 76 18412827979888967254", "13571099 22 18413109450596740196", "13583140 156 17095525110379091633", "13897977 150 18341617069881000720", "14115302 16 18261684730794486572", "14897335 6 18411697712005444978", "14911166 2 18411703158013349086", "14993402 34 17775844618629563685", "15279308 100 18334857229380366469", "16945 1 18340217301569138482", "18186145 218 18410577249637949533", "18619055 16 18409731776556410192", "200 152 17704351043833683948", "20201158 50 18342179955531257774", "20528008 55 18413670218749064048", "20645477 70 18342177721942782703", "21029758 11 18273211967803619264", "231179 274 17749100059246400973", "2334 1 18196096770490766786", "23402539 116 18343012264247865188", "23402655 69 18343579612422000885", "23493267 7 17603871087313788217", "23559900 14 18342178882501401832", "25 1 18336259047029828415", "2748010 2 18269283537168922858", "3286 77 16630233719617526274", "34934 24 18410848889334581722", "353137 74 18338235959982898113", "528886 8 18412824711444956162", "57005193 9 18410849950123107418", "69090 78 18412823594685010695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 659, 10, -2 }, { 201, 10, -2 }, { 8, 10, -1 }, { 183, 10, -2 }, { 33, 10, -2 }, { -6, 10, -2 }, { -151, 10, -2 }, { -198, 10, -2 }, { 7, 10, -2 }, { 15, 10, -2 }, { 44, 10, -2 }, { -1, 10, -1 }, { 44, 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 { 628266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.29", "15 -0.3", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.45", "25 0.15", "26 0.15", "3 -0.55", "4 0.03", "5 -0.12", "6 0.12", "7 0.05", "8 0.28", "9 0.62" } }, { 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 { 2, 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 { "6", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 donor", "6 3 4 5 6 7 9 rings", "6 4 6 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 15 } } }