PC-Compounds ::= { { id { id cid 23509272 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 7, 10, 26, 14, 27, 18, 7, 8, 9, 7, 11, 12, 10, 19, 13, 20, 14, 15, 21, 16, 22, 14, 23, 17, 24, 17, 25, 18 }, order { double, single, single, single, single, triple, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -2985, 10, -4 }, { -28248, 10, -4 }, { -50784, 10, -4 }, { 58785, 10, -4 }, { -15057, 10, -4 }, { 10758, 10, -4 }, { -2226, 10, -4 }, { -15727, 10, -4 }, { -26373, 10, -4 }, { -27712, 10, -4 }, { 14324, 10, -4 }, { 19648, 10, -4 }, { -38355, 10, -4 }, { -39026, 10, -4 }, { 26778, 10, -4 }, { 32104, 10, -4 }, { 35669, 10, -4 }, { 48426, 10, -4 }, { -7019, 10, -4 }, { -26033, 10, -4 }, { 7524, 10, -4 }, { 16977, 10, -4 }, { -4709, 10, -3 }, { 29418, 10, -4 }, { 38922, 10, -4 }, { -19502, 10, -4 }, { -57494, 10, -4 } }, y { { -27684, 10, -4 }, { 25373, 10, -4 }, { 13122, 10, -4 }, { 15157, 10, -4 }, { -7825, 10, -4 }, { -8903, 10, -4 }, { -15408, 10, -4 }, { 5397, 10, -4 }, { -13973, 10, -4 }, { 12469, 10, -4 }, { -1775, 10, -4 }, { -9798, 10, -4 }, { -6903, 10, -4 }, { 6319, 10, -4 }, { 446, 10, -3 }, { -3561, 10, -4 }, { 3568, 10, -4 }, { 9963, 10, -4 }, { 10265, 10, -4 }, { -24249, 10, -4 }, { -1031, 10, -4 }, { -1531, 10, -3 }, { -1181, 10, -3 }, { 9974, 10, -4 }, { -4343, 10, -4 }, { 2796, 10, -3 }, { 7287, 10, -4 } }, z { { 2875, 10, -4 }, { 8004, 10, -4 }, { -2687, 10, -4 }, { -2298, 10, -4 }, { 249, 10, -4 }, { 535, 10, -4 }, { 1299, 10, -4 }, { 4645, 10, -4 }, { -5114, 10, -4 }, { 3678, 10, -4 }, { -10912, 10, -4 }, { 11247, 10, -4 }, { -608, 10, -3 }, { -1686, 10, -4 }, { -11646, 10, -4 }, { 10513, 10, -4 }, { -934, 10, -4 }, { -1687, 10, -4 }, { 8961, 10, -4 }, { -8639, 10, -4 }, { -19359, 10, -4 }, { 20227, 10, -4 }, { -10291, 10, -4 }, { -2064, 10, -3 }, { 18948, 10, -4 }, { 11382, 10, -4 }, { -6627, 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 "0166B91800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 520413, 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 { 3045, 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 { "10498660 4 18342737395031277249", "10646746 165 18343300375207491304", "11640471 11 18261118456214591879", "12236239 1 18186515518797341098", "12403814 3 17894625929926649253", "12507557 5 17385726928143469357", "12596602 18 17603302678430618624", "12916748 109 18411990173571789342", "13583140 156 16732982072111044699", "14251764 75 17697329421289008945", "14739800 52 18197759181265950784", "15183329 4 18341059532551710694", "15188451 53 13768222626950944185", "15209294 21 18114740534066367348", "15775835 57 18333731307930076490", "1813 80 17609490524104325370", "18186145 218 15051727599279923542", "20300324 65 18202001057790215359", "20715895 44 17467617214620642741", "21524375 3 18334859398281159883", "21713013 43 14692273054830795045", "23402539 116 18342733061340470318", "23402655 69 18060420200866172116", "23557571 272 17916870239282509719", "23559900 14 18202286888322895054", "3268164 11 18060128860550166405", "3472631 163 18342177756613887413", "351380 180 18272087231954116028", "4028521 119 18273496775379201493", "4340502 62 17313394362505596993", "441001 317 18341613754398441176", "474 4 17967255303505608376", "5104073 3 17894905274319883306", "568465 68 14345798244851740472", "633830 44 18339358561244419087", "7364860 26 17984137063542658327", "7808743 9 18343023254974691505", "83771 10 10231755586975694178", "9981440 41 18408040727567916082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34784, 10, -2 }, { 1009, 10, -2 }, { 201, 10, -2 }, { 99, 10, -2 }, { 489, 10, -2 }, { 12, 10, -2 }, { 1, 10, -2 }, { -615, 10, -2 }, { 94, 10, -2 }, { -115, 10, -2 }, { -33, 10, -2 }, { 42, 10, -2 }, { 1, 10, -2 }, { -87, 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 { 759628, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1869, 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 "2010.05.05" }, value ivec { 2, 5, 3, 6, 4, 1, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.07", "18 0.48", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.45", "27 0.45", "3 -0.53", "4 -0.56", "5 0.09", "6 0.09", "7 0.4", "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 { 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 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 5 8 9 10 13 14 rings", "6 6 11 12 15 16 17 rings" } } }, count { heavy-atom 18, 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 12 } } }