PC-Compounds ::= { { id { id cid 2136884 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 22, 18, 32, 19, 33, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 11, 13, 34, 16, 35, 36, 17, 18, 37, 19, 38, 22, 23, 20, 21, 19, 25, 39, 26, 40, 28, 29, 41, 25, 26, 27, 42, 43, 31, 44, 45, 30, 46, 30, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 32953, 10, -4 }, { 53594, 10, -4 }, { 46187, 10, -4 }, { 6826, 10, -4 }, { -596, 10, -3 }, { -20348, 10, -4 }, { 17087, 10, -4 }, { 13672, 10, -4 }, { -10486, 10, -4 }, { -471, 10, -4 }, { -6448, 10, -4 }, { 10625, 10, -4 }, { -22871, 10, -4 }, { 30744, 10, -4 }, { 23318, 10, -4 }, { 13186, 10, -4 }, { -3625, 10, -3 }, { 40446, 10, -4 }, { 36748, 10, -4 }, { -3811, 10, -3 }, { -47384, 10, -4 }, { 24378, 10, -4 }, { 4311, 10, -4 }, { -61885, 10, -4 }, { -50869, 10, -4 }, { -60142, 10, -4 }, { -75525, 10, -4 }, { 26729, 10, -4 }, { 6663, 10, -4 }, { 17871, 10, -4 }, { -79058, 10, -4 }, { 6072, 10, -3 }, { 4975, 10, -3 }, { -13417, 10, -4 }, { 2339, 10, -4 }, { 1884, 10, -3 }, { 34304, 10, -4 }, { 20485, 10, -4 }, { -29896, 10, -4 }, { -46242, 10, -4 }, { -4646, 10, -4 }, { -52109, 10, -4 }, { -68642, 10, -4 }, { -82997, 10, -4 }, { -76282, 10, -4 }, { 35457, 10, -4 }, { -261, 10, -4 }, { 19696, 10, -4 }, { -72027, 10, -4 }, { -89113, 10, -4 }, { -78835, 10, -4 }, { 60783, 10, -4 }, { 56285, 10, -4 }, { 71042, 10, -4 }, { 57415, 10, -4 }, { 5385, 10, -3 }, { 41064, 10, -4 } }, y { { -35086, 10, -4 }, { 8498, 10, -4 }, { 32854, 10, -4 }, { -501, 10, -3 }, { 30565, 10, -4 }, { 28424, 10, -4 }, { 43, 10, -2 }, { 16851, 10, -4 }, { 9651, 10, -4 }, { 19718, 10, -4 }, { -1798, 10, -4 }, { -17787, 10, -4 }, { 16328, 10, -4 }, { 1821, 10, -4 }, { 26397, 10, -4 }, { -28303, 10, -4 }, { 10524, 10, -4 }, { 11348, 10, -4 }, { 23581, 10, -4 }, { -3317, 10, -4 }, { 18732, 10, -4 }, { -36478, 10, -4 }, { -29751, 10, -4 }, { -592, 10, -4 }, { -885, 10, -3 }, { 13199, 10, -4 }, { -6512, 10, -4 }, { -46238, 10, -4 }, { -39511, 10, -4 }, { -47755, 10, -4 }, { -10207, 10, -4 }, { 2138, 10, -4 }, { 42266, 10, -4 }, { -9439, 10, -4 }, { -21489, 10, -4 }, { -16779, 10, -4 }, { -7537, 10, -4 }, { 3595, 10, -3 }, { -10039, 10, -4 }, { 295, 10, -2 }, { -23755, 10, -4 }, { -19601, 10, -4 }, { 19736, 10, -4 }, { 517, 10, -4 }, { -15436, 10, -4 }, { -52654, 10, -4 }, { -40733, 10, -4 }, { -55362, 10, -4 }, { -1757, 10, -3 }, { -14509, 10, -4 }, { -1408, 10, -4 }, { 8444, 10, -4 }, { -7602, 10, -4 }, { 597, 10, -4 }, { 48919, 10, -4 }, { 37146, 10, -4 }, { 48274, 10, -4 } }, z { { 14876, 10, -4 }, { 5895, 10, -4 }, { -511, 10, -3 }, { 806, 10, -3 }, { -7896, 10, -4 }, { -8172, 10, -4 }, { 4843, 10, -4 }, { -826, 10, -4 }, { 68, 10, -4 }, { -3157, 10, -4 }, { 5514, 10, -4 }, { 14023, 10, -4 }, { -373, 10, -3 }, { 6991, 10, -4 }, { -4155, 10, -4 }, { 3617, 10, -4 }, { -2609, 10, -4 }, { 3663, 10, -4 }, { -1882, 10, -4 }, { -3752, 10, -4 }, { -36, 10, -3 }, { 4669, 10, -4 }, { -6983, 10, -4 }, { -425, 10, -4 }, { -2666, 10, -4 }, { 728, 10, -4 }, { 725, 10, -4 }, { -5015, 10, -4 }, { -16668, 10, -4 }, { -15684, 10, -4 }, { 15109, 10, -4 }, { -4688, 10, -4 }, { 4997, 10, -4 }, { 8712, 10, -4 }, { 20243, 10, -4 }, { 21203, 10, -4 }, { 11179, 10, -4 }, { -849, 10, -3 }, { -5997, 10, -4 }, { 62, 10, -3 }, { -8034, 10, -4 }, { -3677, 10, -4 }, { 25, 10, -2 }, { -3166, 10, -4 }, { -5614, 10, -4 }, { -4247, 10, -4 }, { -24946, 10, -4 }, { -23217, 10, -4 }, { 19148, 10, -4 }, { 15542, 10, -4 }, { 21627, 10, -4 }, { -13634, 10, -4 }, { -6987, 10, -4 }, { -1427, 10, -4 }, { 933, 10, -4 }, { 1376, 10, -3 }, { 7874, 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 "00209B3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1418891, 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 { 57164, 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 { "10050765 1 18265050224772613269", "10169797 241 18262537909180133347", "10190206 1 18053369187395423710", "10258939 38 17821999931137670353", "10906281 52 18041857176478442881", "11014199 57 17836928897664981016", "11135926 11 18411128161119703005", "11181472 205 18270401582673208409", "11421498 54 17988931041676936569", "11445158 3 17678455492612296045", "11488393 25 18339372846405904930", "11621639 148 18340478956179932330", "11719270 70 18410849988667049809", "11963148 33 18261385685408248803", "12623949 98 18338242561764376663", "1361 2 18337109067896541812", "13692114 37 18268698588214014475", "14028597 1 17632028489480047729", "14790565 3 18267019634021658244", "14863182 85 18408326587763725191", "15297060 5 18199753720183806833", "15927050 60 18268991058818757870", "16728300 4 17607776480334148696", "17492 89 18265610979727922083", "17909252 39 18196938772938251898", "18365409 1 17908985748858235639", "18681886 176 18337102466922620584", "19301679 30 18337113372424288145", "1979834 28 18342446020133844315", "20028762 73 18412542137067426516", "20771845 140 18201430402570785963", "21033648 29 17983851465144136745", "21197605 99 18262522606100432995", "21267235 1 18334297578062678733", "21344244 181 18129677382307598854", "21344244 246 18269846316015307902", "21521721 280 18269278031084653617", "22149856 69 18262532463546503033", "2260408 40 17487334833391525531", "23559900 14 18121769531261178181", "25019877 29 18337954613950542484", "3178227 256 18410295851696642760", "38695281 34 18340767134386723054", "4017518 198 18270129023831631998", "4144715 1 18261965038490002745", "4280585 95 17544747937765035250", "4461854 278 18051710020803910347", "46194498 28 18266739078347426951", "5104073 3 18339934697875982993", "5265222 85 18121510303925248708", "59755656 215 18260832583207233326", "6669772 16 18342744048399518262", "6700243 42 16620696341548871662", "9658208 31 18055629779582371328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64517, 10, -2 }, { 1508, 10, -2 }, { 614, 10, -2 }, { 112, 10, -2 }, { 2655, 10, -2 }, { 596, 10, -2 }, { 6, 10, -2 }, { -508, 10, -2 }, { 285, 10, -2 }, { -98, 10, -1 }, { -18, 10, -1 }, { -7, 10, -2 }, { 91, 10, -2 }, { 71, 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 { 1427696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3503, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 28, 25, 10, 16, 19, 29, 27, 24, 30, 22, 4, 17, 14, 21, 11, 32, 2, 26, 33, 34, 35, 15, 9, 31, 23, 13, 5, 8, 3, 7, 12, 6, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.35", "11 -0.05", "12 0.51", "13 0.35", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.09", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "32 0.28", "33 0.28", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.45", "6 -0.45", "7 0.1", "8 0.09", "9 0.03" } }, { 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 { 6, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 5 6 9 10 13 rings", "6 16 22 23 28 29 30 rings", "6 17 20 21 24 25 26 rings", "6 4 7 8 9 10 11 rings", "6 7 8 14 15 18 19 rings" } } }, count { heavy-atom 33, 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 } } }