PC-Compounds ::= { { id { id cid 6604119 }, 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, 32, 33, 34, 35, 36, 37, 38 }, element { o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 35, 15, 37, 17, 38, 5, 8, 22, 6, 7, 18, 9, 19, 10, 20, 21, 11, 12, 23, 13, 14, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 17, 17, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 6, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 19, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -1029, 10, -3 }, { 33652, 10, -4 }, { 4811, 10, -3 }, { -30054, 10, -4 }, { -158, 10, -2 }, { -7268, 10, -4 }, { -12994, 10, -4 }, { -32988, 10, -4 }, { 7624, 10, -4 }, { -2164, 10, -3 }, { -29624, 10, -4 }, { -47682, 10, -4 }, { 13797, 10, -4 }, { 14621, 10, -4 }, { 27484, 10, -4 }, { 28309, 10, -4 }, { 34741, 10, -4 }, { -13237, 10, -4 }, { -9058, 10, -4 }, { -2568, 10, -4 }, { -1451, 10, -3 }, { -3264, 10, -3 }, { -27776, 10, -4 }, { -186, 10, -2 }, { -20557, 10, -4 }, { -32226, 10, -4 }, { -33839, 10, -4 }, { -33841, 10, -4 }, { -18859, 10, -4 }, { -50055, 10, -4 }, { -50116, 10, -4 }, { -5428, 10, -3 }, { 8106, 10, -4 }, { 9808, 10, -4 }, { -19538, 10, -4 }, { 3384, 10, -3 }, { 27077, 10, -4 }, { 51446, 10, -4 } }, y { { 6132, 10, -4 }, { -2084, 10, -3 }, { 1897, 10, -4 }, { 31, 10, -2 }, { 4808, 10, -4 }, { -677, 10, -4 }, { 19632, 10, -4 }, { -10817, 10, -4 }, { -16, 10, -4 }, { 2508, 10, -3 }, { -19586, 10, -4 }, { -12204, 10, -4 }, { -10834, 10, -4 }, { 11383, 10, -4 }, { -10228, 10, -4 }, { 11989, 10, -4 }, { 1183, 10, -4 }, { -597, 10, -4 }, { -11279, 10, -4 }, { 20897, 10, -4 }, { 25854, 10, -4 }, { 8995, 10, -4 }, { -14584, 10, -4 }, { 35314, 10, -4 }, { 19002, 10, -4 }, { 25357, 10, -4 }, { -29621, 10, -4 }, { -1555, 10, -3 }, { -20984, 10, -4 }, { -6121, 10, -4 }, { -22607, 10, -4 }, { -9053, 10, -4 }, { -19692, 10, -4 }, { 19915, 10, -4 }, { 4209, 10, -4 }, { 20943, 10, -4 }, { -27816, 10, -4 }, { 10516, 10, -4 } }, z { { 20107, 10, -4 }, { -9431, 10, -4 }, { -2605, 10, -4 }, { -667, 10, -4 }, { -3779, 10, -4 }, { 7937, 10, -4 }, { -6963, 10, -4 }, { 227, 10, -3 }, { 5081, 10, -4 }, { -18284, 10, -4 }, { -9757, 10, -4 }, { 6124, 10, -4 }, { -905, 10, -4 }, { 8553, 10, -4 }, { -352, 10, -3 }, { 5938, 10, -4 }, { -98, 10, -4 }, { -12971, 10, -4 }, { 9908, 10, -4 }, { -10055, 10, -4 }, { 1943, 10, -4 }, { 7235, 10, -4 }, { 11102, 10, -4 }, { -20714, 10, -4 }, { -27324, 10, -4 }, { -1553, 10, -3 }, { -8429, 10, -4 }, { -19035, 10, -4 }, { -11123, 10, -4 }, { 14926, 10, -4 }, { 855, 10, -3 }, { -2041, 10, -4 }, { -3593, 10, -4 }, { 13235, 10, -4 }, { 22379, 10, -4 }, { 8648, 10, -4 }, { -11075, 10, -4 }, { 43, 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 "0064C55700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 336712, 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 { 45677, 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 { "11759241 127 18260830453272921660", "12403259 415 18271795861694749504", "12932764 1 18188210875348292954", "13705890 14 18271804588883184562", "15375462 189 17703790374666405731", "16945 1 17917130788962100952", "17357779 13 18189878955242722389", "17834074 16 18343584044659425535", "17844478 74 18410853278532799229", "1813 80 18187652457160368717", "18186145 218 18265336101625812144", "18522851 268 18410569570120431980", "187816 3 16950562216260312347", "19141452 34 18271527598032055823", "192875 21 16732987543767524420", "19433438 38 18408882915304804614", "200 152 17989490735818027258", "20645477 70 17988075591264984119", "20871999 31 18114450224405206775", "21501502 16 17750502980174892040", "21524375 3 16811787102620935045", "21713013 43 18340211795357761854", "22802520 49 18268136583211374788", "23402539 116 17749101201538812020", "23557571 272 18260545623731651501", "23559900 14 18050838928500399978", "2871803 45 18335414669070471767", "3268164 11 17749102279485907077", "58051976 100 18192715540249209767", "6049 1 18411692158444192541", "81228 2 17967816024883160753", "83771 10 18272652385083134067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32726, 10, -2 }, { 791, 10, -2 }, { 219, 10, -2 }, { 128, 10, -2 }, { 86, 10, -2 }, { 7, 10, -1 }, { 1, 10, -1 }, { -312, 10, -2 }, { -66, 10, -2 }, { -122, 10, -2 }, { -115, 10, -2 }, { -49, 10, -2 }, { 35, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6623, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1922, 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 { 3, 11, 8, 16, 13, 19, 21, 18, 12, 7, 10, 5, 15, 14, 20, 9, 17, 22, 6, 1, 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 { "20", "1 -0.68", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "2 -0.53", "22 0.36", "3 -0.53", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.45", "38 0.45", "4 -0.9", "5 0.27", "6 0.42", "8 0.27", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 1 donor", "1 10 hydrophobe", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 8 11 12 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }