PC-Compounds ::= { { id { id cid 5678709 }, 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, 39 }, element { o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 9, 8, 13, 39, 11, 17, 8, 9, 11, 7, 8, 12, 10, 18, 13, 19, 15, 14, 25, 14, 26, 20, 27, 17, 20, 21, 22, 28, 29, 30, 31, 32, 33, 34, 23, 35, 24, 36, 24, 37, 38 }, order { single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 20773, 10, -4 }, { 3938, 10, -4 }, { 64299, 10, -4 }, { -20854, 10, -4 }, { 766, 10, -4 }, { 23452, 10, -4 }, { 28614, 10, -4 }, { 896, 10, -3 }, { 7048, 10, -4 }, { 42342, 10, -4 }, { -13671, 10, -4 }, { 31947, 10, -4 }, { 50863, 10, -4 }, { 45671, 10, -4 }, { -19149, 10, -4 }, { -40798, 10, -4 }, { -34246, 10, -4 }, { 168, 10, -4 }, { 47992, 10, -4 }, { -32951, 10, -4 }, { -54797, 10, -4 }, { -42048, 10, -4 }, { -62352, 10, -4 }, { -55965, 10, -4 }, { 28089, 10, -4 }, { 52271, 10, -4 }, { -13058, 10, -4 }, { 3756, 10, -4 }, { -10719, 10, -4 }, { 2505, 10, -4 }, { 55084, 10, -4 }, { 53066, 10, -4 }, { 40425, 10, -4 }, { -37557, 10, -4 }, { -59895, 10, -4 }, { -37285, 10, -4 }, { -73166, 10, -4 }, { -61781, 10, -4 }, { 66673, 10, -4 } }, y { { 1564, 10, -3 }, { -21117, 10, -4 }, { -3196, 10, -4 }, { 203, 10, -4 }, { 2424, 10, -4 }, { -8395, 10, -4 }, { 4427, 10, -4 }, { -10033, 10, -4 }, { 14279, 10, -4 }, { 6269, 10, -4 }, { 1455, 10, -4 }, { -19492, 10, -4 }, { -4774, 10, -4 }, { -17634, 10, -4 }, { 1839, 10, -4 }, { -442, 10, -4 }, { -736, 10, -4 }, { 27648, 10, -4 }, { 20027, 10, -4 }, { 87, 10, -3 }, { -1445, 10, -4 }, { -2041, 10, -4 }, { -2739, 10, -4 }, { -3038, 10, -4 }, { -29582, 10, -4 }, { -26266, 10, -4 }, { 285, 10, -3 }, { 33768, 10, -4 }, { 27078, 10, -4 }, { 32899, 10, -4 }, { 22188, 10, -4 }, { 20958, 10, -4 }, { 27923, 10, -4 }, { 1143, 10, -4 }, { -1223, 10, -4 }, { -2299, 10, -4 }, { -351, 10, -3 }, { -4045, 10, -4 }, { 6157, 10, -4 } }, z { { -465, 10, -4 }, { 4037, 10, -4 }, { -4127, 10, -4 }, { -6995, 10, -4 }, { 2697, 10, -4 }, { 9, 10, -2 }, { -585, 10, -4 }, { 2662, 10, -4 }, { 1167, 10, -4 }, { -2282, 10, -4 }, { 4386, 10, -4 }, { 702, 10, -4 }, { -2488, 10, -4 }, { -996, 10, -4 }, { 17033, 10, -4 }, { 6516, 10, -4 }, { -5973, 10, -4 }, { 1001, 10, -4 }, { -3879, 10, -4 }, { 18053, 10, -4 }, { 7212, 10, -4 }, { -17429, 10, -4 }, { -4406, 10, -4 }, { -16741, 10, -4 }, { 1846, 10, -4 }, { -1148, 10, -4 }, { 25953, 10, -4 }, { 9344, 10, -4 }, { 1759, 10, -4 }, { -8324, 10, -4 }, { 4187, 10, -4 }, { -13544, 10, -4 }, { -3567, 10, -4 }, { 27902, 10, -4 }, { 16818, 10, -4 }, { -27214, 10, -4 }, { -3829, 10, -4 }, { -25858, 10, -4 }, { -5053, 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 "0056A67500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786692, 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 { 40657, 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 { "10447042 23 18408038486085174998", "11796584 16 16226049977204277114", "12107183 9 16767911112425820723", "12166972 35 17988922301360518617", "12236239 1 17846501439370211673", "12403259 415 17603868914218364193", "12516196 113 18343862220964128921", "12596602 18 17060334141199082034", "12838862 33 18337099173315499140", "12969540 114 18114455729799269638", "13140716 1 18265621068943723808", "13288520 33 16558749018893908603", "13533116 47 18131633370485878914", "13760787 5 18412548708071912096", "13862211 1 18411417281096320362", "13911987 19 18188224168546504270", "14294032 229 16772963485617359473", "14347332 77 17985273967735689510", "14386348 63 17748831821379820187", "14573314 32 17167860837887821151", "14739800 52 14274319067155802134", "15183329 4 18337946806148078637", "15475509 35 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17110695901104609991", "23569943 247 17628374679419573086", "2871803 45 18261111838197496488", "29717793 49 17989492905055950244", "3004659 81 18186800275535052822", "314194 84 18272652346217717611", "335352 9 18409735076183310494", "34797466 226 16443360770547582230", "351380 3 17775844623140834799", "4098825 35 18408880708277450021", "4340502 62 16660358190967036666", "46194498 28 17676769880893381837", "5104073 3 15912760726297388307", "5283173 99 17749382607886204389", "602551 16 15410888587135770103", "67856867 119 17131261488707615857", "7471813 234 17988923388124621849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 142, 10, -1 }, { 185, 10, -2 }, { 125, 10, -2 }, { 246, 10, -2 }, { 57, 10, -2 }, { -5, 10, -2 }, { -219, 10, -2 }, { 371, 10, -2 }, { -256, 10, -2 }, { 0, 10, 0 }, { 215, 10, -2 }, { -4, 10, -2 }, { -48, 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 { 1065044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2467, 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 "2010.05.05" }, value ivec { 1, 3, 5, 2, 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 { "32", "1 -0.16", "10 -0.14", "11 0.34", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "17 0.31", "18 0.14", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.53", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.62", "5 -0.01", "6 0.09", "7 0.08", "8 0.47", "9 -0.06" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 5 6 7 8 9 rings", "6 16 17 21 22 23 24 rings", "6 4 11 15 16 17 20 rings", "6 6 7 10 12 13 14 rings" } } }, count { heavy-atom 24, 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 19 } } }