PC-Compound ::= { id { id cid 3762 }, 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 6, bottom 7, below 18, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 19, parity any, 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 { { -10291, 10, -4 }, { 3365, 10, -3 }, { 4811, 10, -3 }, { -30053, 10, -4 }, { -15799, 10, -4 }, { -7267, 10, -4 }, { -12996, 10, -4 }, { -32986, 10, -4 }, { 7625, 10, -4 }, { -21641, 10, -4 }, { -29619, 10, -4 }, { -4768, 10, -3 }, { 13794, 10, -4 }, { 14624, 10, -4 }, { 2748, 10, -3 }, { 28312, 10, -4 }, { 3474, 10, -3 }, { -13235, 10, -4 }, { -9056, 10, -4 }, { -257, 10, -3 }, { -14513, 10, -4 }, { -32642, 10, -4 }, { -27774, 10, -4 }, { -18604, 10, -4 }, { -20556, 10, -4 }, { -32228, 10, -4 }, { -33833, 10, -4 }, { -33836, 10, -4 }, { -18854, 10, -4 }, { -50054, 10, -4 }, { -50112, 10, -4 }, { -54278, 10, -4 }, { 8103, 10, -4 }, { 9812, 10, -4 }, { -1954, 10, -3 }, { 33845, 10, -4 }, { 27073, 10, -4 }, { 51448, 10, -4 } }, y { { 6132, 10, -4 }, { -2085, 10, -3 }, { 1895, 10, -4 }, { 3099, 10, -4 }, { 4809, 10, -4 }, { -676, 10, -4 }, { 19634, 10, -4 }, { -10819, 10, -4 }, { -12, 10, -4 }, { 25081, 10, -4 }, { -19587, 10, -4 }, { -12209, 10, -4 }, { -10829, 10, -4 }, { 11385, 10, -4 }, { -10225, 10, -4 }, { 11988, 10, -4 }, { 1183, 10, -4 }, { -595, 10, -4 }, { -11278, 10, -4 }, { 20901, 10, -4 }, { 25854, 10, -4 }, { 8992, 10, -4 }, { -14586, 10, -4 }, { 35317, 10, -4 }, { 19005, 10, -4 }, { 25356, 10, -4 }, { -29622, 10, -4 }, { -1555, 10, -3 }, { -20983, 10, -4 }, { -6127, 10, -4 }, { -22613, 10, -4 }, { -9058, 10, -4 }, { -19689, 10, -4 }, { 19917, 10, -4 }, { 4208, 10, -4 }, { 2094, 10, -3 }, { -27825, 10, -4 }, { 10512, 10, -4 } }, z { { 20109, 10, -4 }, { -9414, 10, -4 }, { -2612, 10, -4 }, { -667, 10, -4 }, { -3778, 10, -4 }, { 7938, 10, -4 }, { -6961, 10, -4 }, { 2269, 10, -4 }, { 5084, 10, -4 }, { -18281, 10, -4 }, { -9759, 10, -4 }, { 6121, 10, -4 }, { -907, 10, -4 }, { 8555, 10, -4 }, { -3527, 10, -4 }, { 5937, 10, -4 }, { -105, 10, -4 }, { -12971, 10, -4 }, { 9909, 10, -4 }, { -10051, 10, -4 }, { 1946, 10, -4 }, { 7234, 10, -4 }, { 11101, 10, -4 }, { -20711, 10, -4 }, { -27322, 10, -4 }, { -15528, 10, -4 }, { -8433, 10, -4 }, { -19037, 10, -4 }, { -11125, 10, -4 }, { 14924, 10, -4 }, { 8546, 10, -4 }, { -2044, 10, -4 }, { -3591, 10, -4 }, { 13238, 10, -4 }, { 2238, 10, -3 }, { 8647, 10, -4 }, { -11056, 10, -4 }, { 423, 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 "00000EB200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 336667, 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 18271795861710580240", "12932764 1 18188210875348292954", "13705890 14 18271804588883184562", "15375462 189 17632013156061905643", "16945 1 17917130784667133656", "17357779 13 18189878955242722389", "17834074 16 18343584044659425535", "17844478 74 18410853278532799229", "1813 80 18187652457160368717", "18186145 218 18265336101625812144", "18522851 268 18410569570120431980", "187816 3 16950562216260299355", "19141452 34 18271527598032055823", "192875 21 16732987543767524420", "19433438 38 18408882915304804614", "200 152 17989490735818027258", "20645477 70 17988075591264984119", "20871999 31 18114450224405206775", "21501502 16 17750502980174898536", "21524375 3 16811787102615660293", "21713013 43 18340211795357761854", "22802520 49 18268136583211374796", "23402539 116 17749101201538812020", "23557571 272 18260545623731651501", "23559900 14 18051120399161070338", "2871803 45 18335414669075746519", "3268164 11 17749102279485907077", "58051976 100 18192715540249196767", "6049 1 18411692158449467293", "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 { 662336, 10, -3 } }, { 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 { 4, 45, 56, 30, 33, 39, 54, 52, 35, 46, 13, 15, 42, 41, 49, 36, 50, 32, 2, 51, 26, 47, 20, 53, 44, 17, 31, 38, 24, 48, 3, 40, 9, 29, 27, 43, 22, 11, 25, 16, 1, 55, 37, 12, 34, 7, 21, 28, 6, 19, 18, 14, 10, 23, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, 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 "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "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 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }