PC-Compound ::= { id { id cid 245970 }, 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 }, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 31, 10, 11, 7, 10, 11, 6, 8, 9, 7, 19, 20, 21, 22, 12, 23, 24, 25, 26, 27, 13, 14, 28, 29, 30, 14, 15, 16, 17, 32, 18, 33, 18, 34, 35 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 9, 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 }, conformers { { x { { 38864, 10, -4 }, { -4092, 10, -4 }, { -734, 10, -3 }, { -1402, 10, -4 }, { 36147, 10, -4 }, { 20909, 10, -4 }, { 12636, 10, -4 }, { 4203, 10, -3 }, { 43319, 10, -4 }, { -8192, 10, -4 }, { -9779, 10, -4 }, { 41136, 10, -4 }, { -22056, 10, -4 }, { -23016, 10, -4 }, { -32962, 10, -4 }, { -34935, 10, -4 }, { -45146, 10, -4 }, { -46123, 10, -4 }, { 18592, 10, -4 }, { 17652, 10, -4 }, { 15464, 10, -4 }, { 14259, 10, -4 }, { 37404, 10, -4 }, { 52624, 10, -4 }, { 5418, 10, -3 }, { 40368, 10, -4 }, { 41082, 10, -4 }, { 46706, 10, -4 }, { 30755, 10, -4 }, { 45422, 10, -4 }, { 48507, 10, -4 }, { -32216, 10, -4 }, { -3569, 10, -3 }, { -54008, 10, -4 }, { -55725, 10, -4 } }, y { { 15747, 10, -4 }, { -22163, 10, -4 }, { 24054, 10, -4 }, { 1246, 10, -4 }, { 4062, 10, -4 }, { 3178, 10, -4 }, { 2245, 10, -4 }, { -786, 10, -3 }, { 5921, 10, -4 }, { -10735, 10, -4 }, { 12148, 10, -4 }, { -21357, 10, -4 }, { -7179, 10, -4 }, { 6658, 10, -4 }, { -15276, 10, -4 }, { 13128, 10, -4 }, { -894, 10, -3 }, { 5125, 10, -4 }, { -5337, 10, -4 }, { 12153, 10, -4 }, { -6604, 10, -4 }, { 11128, 10, -4 }, { -855, 10, -3 }, { -5845, 10, -4 }, { 6437, 10, -4 }, { 15393, 10, -4 }, { -2165, 10, -4 }, { -21432, 10, -4 }, { -24119, 10, -4 }, { -29134, 10, -4 }, { 16624, 10, -4 }, { -26086, 10, -4 }, { 23938, 10, -4 }, { -1492, 10, -3 }, { 9788, 10, -4 } }, z { { -5275, 10, -4 }, { -4271, 10, -4 }, { -387, 10, -3 }, { -4927, 10, -4 }, { 2598, 10, -4 }, { 4927, 10, -4 }, { -7885, 10, -4 }, { -5221, 10, -4 }, { 16037, 10, -4 }, { -3428, 10, -4 }, { -3232, 10, -4 }, { 175, 10, -3 }, { -427, 10, -4 }, { -309, 10, -4 }, { 1991, 10, -4 }, { 2232, 10, -4 }, { 4597, 10, -4 }, { 4714, 10, -4 }, { 11447, 10, -4 }, { 10368, 10, -4 }, { -13663, 10, -4 }, { -14085, 10, -4 }, { -15137, 10, -4 }, { -7337, 10, -4 }, { 14658, 10, -4 }, { 20703, 10, -4 }, { 23062, 10, -4 }, { 11161, 10, -4 }, { 3804, 10, -4 }, { -4659, 10, -4 }, { -6178, 10, -4 }, { 1896, 10, -4 }, { 2321, 10, -4 }, { 6559, 10, -4 }, { 6766, 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 "0003C0D200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 400367, 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 { 35613, 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 { "11132069 177 18410292510517735797", "12107183 9 17833552293234772152", "12119455 92 17203326689332552085", "12236239 1 17676491661470031132", "12251169 10 18342736372834173068", "12507560 40 18342451522260957696", "13214271 11 18342455946182754925", "13675066 3 18412825797887033035", "14420673 8 17977103457964425314", "14866123 147 16904131730142527210", "15196674 1 18410857654946257303", "15209294 21 17917726664804648849", "15536298 74 18412545383973330066", "16945 1 18338532910523068847", "17804303 29 18412268319700815405", "17959699 21 10952046749580327298", "1813 80 17240485805742874158", "20281475 54 18411415150391420118", "20510252 161 18343866597646683937", "20645477 56 18272361010280763184", "21065199 12 18342171155333042664", "21267235 1 18335995210977770390", "22854114 59 17632577175388051392", "2297311 6 18340781372757048084", "23366157 5 17680711733074212741", "23402539 116 18343858931694127815", "23463225 33 18335424573153877447", "23559900 14 18342465807396018246", "2748010 2 18121797040974751423", "2838139 119 15696878026090076297", "42 15 18408887317403800318", "4214541 1 18410013195635372372", "43471831 8 18261107426855296171", "474 4 16952825110223132068", "5104073 3 18413108342410964450", "5374978 207 18335699464225557960", "77779 3 18410014333965008786", "90316 7 18186796950745796885", "9709674 26 18409172129739294786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34784, 10, -2 }, { 1007, 10, -2 }, { 201, 10, -2 }, { 9, 10, -1 }, { 317, 10, -2 }, { 27, 10, -2 }, { -2, 10, -1 }, { 93, 10, -2 }, { -243, 10, -2 }, { 21, 10, -2 }, { 17, 10, -2 }, { 69, 10, -2 }, { -11, 10, -2 }, { 25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 737885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1962, 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 { 2, 11, 18, 21, 22, 27, 16, 24, 19, 13, 17, 15, 25, 10, 20, 9, 23, 14, 26, 6, 4, 7, 8, 12, 5, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.68", "10 0.54", "11 0.54", "13 0.09", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "3 -0.57", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.42", "5 0.28", "7 0.3" } }, { 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 { 42, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 4 10 11 13 14 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }