PC-Compound ::= { id { id cid 684006 }, 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 }, element { s, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 7, 9, 3, 8, 9, 5, 5, 9, 7, 10, 11, 20, 21, 12, 13, 14, 22, 15, 23, 16, 24, 17, 25, 19, 28, 19, 29, 18, 26, 18, 27, 30, 31 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, 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, 28, 29, 30, 31 }, conformers { { x { { -4607, 10, -4 }, { 2103, 10, -3 }, { 27896, 10, -4 }, { 5984, 10, -4 }, { 18642, 10, -4 }, { -32117, 10, -4 }, { -19641, 10, -4 }, { 27623, 10, -4 }, { 8168, 10, -4 }, { -3782, 10, -3 }, { -38078, 10, -4 }, { 21612, 10, -4 }, { 40167, 10, -4 }, { -49485, 10, -4 }, { -49743, 10, -4 }, { 28225, 10, -4 }, { 46781, 10, -4 }, { 40809, 10, -4 }, { -55446, 10, -4 }, { -19596, 10, -4 }, { -19407, 10, -4 }, { -33271, 10, -4 }, { -33733, 10, -4 }, { 12603, 10, -4 }, { 45029, 10, -4 }, { 23729, 10, -4 }, { 56577, 10, -4 }, { -53924, 10, -4 }, { -54385, 10, -4 }, { 45989, 10, -4 }, { -64527, 10, -4 } }, y { { -781, 10, -4 }, { -10229, 10, -4 }, { -21732, 10, -4 }, { -25843, 10, -4 }, { -31247, 10, -4 }, { -285, 10, -3 }, { -11016, 10, -4 }, { 2016, 10, -4 }, { -13291, 10, -4 }, { 597, 10, -4 }, { 1343, 10, -4 }, { 13223, 10, -4 }, { 2942, 10, -4 }, { 8237, 10, -4 }, { 8982, 10, -4 }, { 25501, 10, -4 }, { 1522, 10, -3 }, { 26499, 10, -4 }, { 1243, 10, -3 }, { -17313, 10, -4 }, { -17854, 10, -4 }, { -2595, 10, -4 }, { -1263, 10, -4 }, { 1298, 10, -3 }, { -5646, 10, -4 }, { 34223, 10, -4 }, { 16003, 10, -4 }, { 10925, 10, -4 }, { 12251, 10, -4 }, { 36043, 10, -4 }, { 1838, 10, -3 } }, z { { -23, 10, -4 }, { 539, 10, -4 }, { 969, 10, -4 }, { 863, 10, -4 }, { 1168, 10, -4 }, { -257, 10, -4 }, { 13, 10, -3 }, { 228, 10, -4 }, { 5, 10, -2 }, { -1251, 10, -3 }, { 11636, 10, -4 }, { 586, 10, -3 }, { -5703, 10, -4 }, { -12872, 10, -4 }, { 11275, 10, -4 }, { 5556, 10, -4 }, { -6006, 10, -4 }, { -376, 10, -4 }, { -979, 10, -4 }, { 9108, 10, -4 }, { -844, 10, -3 }, { -21851, 10, -4 }, { 21251, 10, -4 }, { 11843, 10, -4 }, { -10257, 10, -4 }, { 10216, 10, -4 }, { -10629, 10, -4 }, { -22413, 10, -4 }, { 20535, 10, -4 }, { -55, 10, -3 }, { -1259, 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 "000A6FE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 594799, 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 { 20297, 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 { "10411042 1 17762057644993493450", "10498660 4 18339641247412248513", "11595378 159 15502647174859927317", "11796584 16 13758088367404346660", "12730499 353 18335990826005961563", "12769317 202 18411975871183202128", "12788726 201 17202777986118455377", "12892183 10 12829754259206954694", "12895836 83 17680169627171670204", "13631057 29 18127121108147395255", "13878862 14 18191282911422362197", "13955234 65 18335421210216214138", "14123255 52 18338514256741617486", "14528608 73 18342734148252084677", "14848178 96 18340484572815110456", "1601671 61 18040999583131134924", "17834072 32 18337110188967220284", "1813 80 17627799604335352390", "18186145 218 18341897436777215432", "19784866 170 18113901576096976901", "19784866 34 18340485663688889089", "20612939 158 18412262796409919415", "20645477 56 18113336406230765991", "20645477 70 18340205185466786303", "21033648 29 17603579691405677037", "21033650 10 15554180189864130731", "21065201 7 16081658755912385451", "21120745 212 16310465802386582626", "21315764 119 15482125872944355909", "22122407 14 18125737699281470441", "22289505 5 18338513032549701588", "23402655 69 18130227163691050892", "23557571 272 17385734603592691217", "23559900 14 18339637832855654939", "25 1 18411983602482823122", "268830 7 18338798889089224057", "283562 15 17905599261403205763", "335352 9 18411139143667680790", "341906 21 16009025043419184821", "474 4 18411698802948120475", "5048184 11 18341047518652431727", "5104073 3 18259705592922277195", "543358 83 18270966743257472169", "633830 44 18271806877763241108", "7808743 9 17900826260389738540", "8272917 22 18341334405082363062", "9841814 1 18116989979911563954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37494, 10, -2 }, { 1218, 10, -2 }, { 282, 10, -2 }, { 1, 10, 0 }, { 956, 10, -2 }, { 117, 10, -2 }, { -7, 10, -2 }, { -793, 10, -2 }, { -124, 10, -2 }, { -378, 10, -2 }, { 27, 10, -2 }, { 114, 10, -2 }, { -27, 10, -2 }, { -1, 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 { 800473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2086, 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, 14, 22, 8, 16, 27, 11, 13, 43, 31, 35, 15, 17, 36, 18, 7, 46, 34, 30, 24, 44, 20, 19, 2, 26, 29, 23, 25, 28, 45, 12, 6, 42, 37, 5, 38, 41, 48, 21, 49, 47, 10, 3, 9, 50, 4, 33, 32, 40, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.29", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.59", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.42", "30 0.15", "31 0.15", "4 -0.34", "6 -0.14", "7 0.37", "8 -0.02", "9 0.24" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "3 2 4 9 cation", "5 2 3 4 5 9 rings", "6 6 10 11 14 15 19 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 } }