PC-Compounds ::= { { id { id cid 5720116 }, 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 { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 9, 10, 19, 31, 17, 6, 9, 10, 13, 24, 8, 9, 11, 10, 12, 14, 22, 15, 23, 16, 25, 15, 26, 27, 17, 18, 19, 20, 28, 21, 21, 29, 30 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 25, right 16, rtop 17, rbottom 18, parity same, type planar } }, 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 { { -1588, 10, -3 }, { -14039, 10, -4 }, { 5718, 10, -3 }, { 2989, 10, -3 }, { -11268, 10, -4 }, { 1775, 10, -4 }, { -31951, 10, -4 }, { -31398, 10, -4 }, { -18756, 10, -4 }, { -17837, 10, -4 }, { -43481, 10, -4 }, { -4235, 10, -3 }, { 11713, 10, -4 }, { -54696, 10, -4 }, { -54137, 10, -4 }, { 24904, 10, -4 }, { 33997, 10, -4 }, { 30709, 10, -4 }, { 48657, 10, -4 }, { 43989, 10, -4 }, { 5298, 10, -3 }, { -43925, 10, -4 }, { -41936, 10, -4 }, { 3843, 10, -4 }, { 7742, 10, -4 }, { -64005, 10, -4 }, { -63023, 10, -4 }, { 2435, 10, -3 }, { 48318, 10, -4 }, { 63609, 10, -4 }, { 5172, 10, -3 } }, y { { -23937, 10, -4 }, { 19633, 10, -4 }, { 6855, 10, -4 }, { 7455, 10, -4 }, { -2661, 10, -4 }, { -4436, 10, -4 }, { -641, 10, -3 }, { 6662, 10, -4 }, { -1256, 10, -3 }, { 9159, 10, -4 }, { -11708, 10, -4 }, { 1504, 10, -3 }, { -785, 10, -4 }, { -3377, 10, -4 }, { 9853, 10, -4 }, { -1181, 10, -4 }, { 3385, 10, -4 }, { -5833, 10, -4 }, { 271, 10, -3 }, { -6093, 10, -4 }, { -177, 10, -3 }, { -21868, 10, -4 }, { 25205, 10, -4 }, { -789, 10, -3 }, { 2803, 10, -4 }, { -7128, 10, -4 }, { 16094, 10, -4 }, { -9183, 10, -4 }, { -958, 10, -3 }, { -228, 10, -3 }, { 9625, 10, -4 } }, z { { 3673, 10, -4 }, { -12332, 10, -4 }, { 16087, 10, -4 }, { 19786, 10, -4 }, { -5291, 10, -4 }, { -8628, 10, -4 }, { 2351, 10, -4 }, { -2457, 10, -4 }, { 505, 10, -4 }, { -7475, 10, -4 }, { 7757, 10, -4 }, { -2076, 10, -4 }, { -11, 10, -4 }, { 8229, 10, -4 }, { 3367, 10, -4 }, { -2065, 10, -4 }, { 8971, 10, -4 }, { -14491, 10, -4 }, { 6088, 10, -4 }, { -16204, 10, -4 }, { -5783, 10, -4 }, { 11499, 10, -4 }, { -5804, 10, -4 }, { -17908, 10, -4 }, { 9449, 10, -4 }, { 12405, 10, -4 }, { 3872, 10, -4 }, { -22611, 10, -4 }, { -25517, 10, -4 }, { -7928, 10, -4 }, { 23647, 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 "0057483400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563638, 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 { 40691, 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 { "10 15 18340481257738362952", "10912923 1 16950290614996716140", "11089746 13 14189571949466046938", "12107183 9 15723301428724181477", "12236239 1 16805325491626789285", "12403259 415 18201442445558642677", "12596602 18 17095529512530613657", "12616971 3 16298385773126852422", "13167372 99 15984836882503065523", "13533116 47 18129105532892484438", "14341114 328 17095248007641781539", "14386348 63 18201723950842665462", "1813 80 15864357904374384982", "19784866 170 18261679186208166783", "200 152 14851603284489691453", "20645477 56 18130784568440519597", "20645477 70 16845299298281396054", "21033648 29 17988631970076795521", "21792961 116 17988375772000278814", "22122407 14 16200165321560368675", "22646028 1 16370723733971142620", "2297311 6 18335151868553204476", "23175994 123 17775291560123202529", "23366157 5 17244156134702815405", "23402539 116 18408884053587423375", "23557571 272 18337687320754889108", "23559900 14 18265628606068568342", "2838139 119 16127822834115720297", "2916195 48 18131064935331648073", "351380 3 16877942749883800115", "474 4 15626226814386363758", "5104073 3 18264212413690697555", "542803 24 18344147003302839372", "57724786 102 17417817291523103224", "602551 16 18334576892876353642", "8272917 22 15985112881734018956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39873, 10, -2 }, { 1383, 10, -2 }, { 145, 10, -2 }, { 136, 10, -2 }, { 386, 10, -2 }, { 18, 10, -2 }, { -16, 10, -2 }, { -159, 10, -2 }, { -3, 10, 0 }, { -154, 10, -2 }, { 5, 10, -2 }, { 179, 10, -2 }, { -19, 10, -2 }, { 155, 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 { 886006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2108, 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, 11, 7, 9, 10, 8, 6, 2, 3, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.05", "14 -0.15", "15 -0.15", "16 0.01", "17 0.54", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "4 -0.57", "5 -0.1", "6 -0.52", "7 0.09", "8 0.09", "9 0.54" } }, { 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 { 22, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 16 17 18 19 20 21 rings", "6 7 8 11 12 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }