PC-Compounds ::= { { id { id cid 44297317 }, 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 }, 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, c, c, c, c, h, h, 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, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 26, 19, 26, 5, 7, 10, 6, 9, 8, 11, 8, 12, 15, 16, 13, 29, 17, 18, 14, 30, 14, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 27, 24, 36, 24, 37, 25, 38, 25, 39, 40, 41, 28, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -9609, 10, -4 }, { 51284, 10, -4 }, { -10403, 10, -4 }, { 12439, 10, -4 }, { 34, 10, -3 }, { -9705, 10, -4 }, { 10029, 10, -4 }, { -3608, 10, -4 }, { -785, 10, -4 }, { 25268, 10, -4 }, { -23688, 10, -4 }, { 21325, 10, -4 }, { 35857, 10, -4 }, { 33736, 10, -4 }, { -882, 10, -4 }, { -1768, 10, -4 }, { -30026, 10, -4 }, { -3092, 10, -3 }, { 49296, 10, -4 }, { -1964, 10, -4 }, { -285, 10, -3 }, { -43597, 10, -4 }, { -44491, 10, -4 }, { -2948, 10, -4 }, { -50829, 10, -4 }, { -12727, 10, -4 }, { 60604, 10, -4 }, { -19378, 10, -4 }, { 26171, 10, -4 }, { 19851, 10, -4 }, { 42289, 10, -4 }, { -124, 10, -4 }, { -1707, 10, -4 }, { -24534, 10, -4 }, { -26132, 10, -4 }, { -2041, 10, -4 }, { -3617, 10, -4 }, { -48533, 10, -4 }, { -50123, 10, -4 }, { -3791, 10, -4 }, { -61396, 10, -4 }, { 64508, 10, -4 }, { 57301, 10, -4 }, { 68597, 10, -4 }, { -12687, 10, -4 }, { -21568, 10, -4 }, { -28762, 10, -4 } }, y { { -28826, 10, -4 }, { 1149, 10, -3 }, { -31576, 10, -4 }, { -1488, 10, -4 }, { 5066, 10, -4 }, { -4242, 10, -4 }, { -15072, 10, -4 }, { -16947, 10, -4 }, { 19435, 10, -4 }, { 3902, 10, -4 }, { -917, 10, -4 }, { -23734, 10, -4 }, { -4346, 10, -4 }, { -18607, 10, -4 }, { 27855, 10, -4 }, { 24815, 10, -4 }, { 222, 10, -3 }, { -831, 10, -4 }, { 1288, 10, -4 }, { 41657, 10, -4 }, { 38616, 10, -4 }, { 5443, 10, -4 }, { 2392, 10, -4 }, { 47037, 10, -4 }, { 5529, 10, -4 }, { -35694, 10, -4 }, { -5663, 10, -4 }, { -48801, 10, -4 }, { 14615, 10, -4 }, { -34396, 10, -4 }, { -25263, 10, -4 }, { 23816, 10, -4 }, { 18384, 10, -4 }, { 2199, 10, -4 }, { -3254, 10, -4 }, { 48212, 10, -4 }, { 42806, 10, -4 }, { 7886, 10, -4 }, { 2461, 10, -4 }, { 57783, 10, -4 }, { 804, 10, -3 }, { -13768, 10, -4 }, { -9513, 10, -4 }, { 1566, 10, -4 }, { -55043, 10, -4 }, { -53989, 10, -4 }, { -47032, 10, -4 } }, z { { 5694, 10, -4 }, { -6958, 10, -4 }, { -17535, 10, -4 }, { 1406, 10, -4 }, { 1015, 10, -4 }, { 2568, 10, -4 }, { 3224, 10, -4 }, { 3962, 10, -4 }, { -768, 10, -4 }, { 249, 10, -4 }, { 2659, 10, -4 }, { 3912, 10, -4 }, { 912, 10, -4 }, { 2805, 10, -4 }, { 10351, 10, -4 }, { -136, 10, -2 }, { 14682, 10, -4 }, { -9267, 10, -4 }, { -296, 10, -4 }, { 864, 10, -3 }, { -15311, 10, -4 }, { 1478, 10, -3 }, { -9171, 10, -4 }, { -4191, 10, -4 }, { 2854, 10, -4 }, { -6247, 10, -4 }, { 6885, 10, -4 }, { -3254, 10, -4 }, { -1109, 10, -4 }, { 5264, 10, -4 }, { 3194, 10, -4 }, { 20418, 10, -4 }, { -22369, 10, -4 }, { 24069, 10, -4 }, { -18726, 10, -4 }, { 17298, 10, -4 }, { -25302, 10, -4 }, { 24141, 10, -4 }, { -18456, 10, -4 }, { -5524, 10, -4 }, { 2928, 10, -4 }, { 681, 10, -4 }, { 16572, 10, -4 }, { 8786, 10, -4 }, { 2717, 10, -4 }, { -12628, 10, -4 }, { 2056, 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 "02A3EC6500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82139, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35623, 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 { "10670039 82 18190199901491142284", "10930396 42 18049406436510742792", "1100329 8 18338801241934665120", "12236239 1 17917429783727506075", "12788726 201 18261665966267311696", "13004483 165 18261105254002498008", "13140716 1 18337673139374147170", "13383668 90 16917077628728966916", "133893 2 17100853519757681812", "13757389 114 18270418151411422172", "13911987 19 18335414639015971495", "13965767 371 16837166047704625761", "14068700 675 17843102956266632759", "14790565 3 18340212881789854345", "14840074 17 18338248093170628588", "14955137 171 18263945369424033147", "15042514 8 18410575106623920322", "18681886 176 18341322388634294115", "20510252 161 18267582408181951624", "20600515 1 18201170935096222440", "20642791 105 17976241462327951160", "20739085 24 18050318927792268321", "21033648 29 18201712955858595313", "21641784 216 18115605737774647220", "22113638 7 18410578426316648197", "23558518 356 17756153280019584712", "23559900 14 17980748656626442859", "266924 87 18122054300171726541", "283562 15 18265893545077946753", "3178227 256 18336559295794211851", "3380486 145 18263369238400694216", "34934 24 18335419080102196162", "350125 39 18121787123605082018", "352729 6 17690550893406001544", "4409770 3 18189037729562254116", "469060 322 18262531281718450464", "5080951 261 17342899799771016934", "5171179 24 18128512973266200377", "59554788 170 18267031561351483294", "6004065 56 18411411826725081797", "81228 2 17468217552147765681", "9981440 41 16972462069449823129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55364, 10, -2 }, { 857, 10, -2 }, { 575, 10, -2 }, { 122, 10, -2 }, { 743, 10, -2 }, { 84, 10, -2 }, { -12, 10, -2 }, { -107, 10, -2 }, { 131, 10, -2 }, { -224, 10, -2 }, { -153, 10, -2 }, { -85, 10, -2 }, { 38, 10, -2 }, { -66, 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 { 1230246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2942, 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 "2010.05.05" }, value ivec { 2, 10, 5, 11, 9, 8, 4, 6, 1, 3, 7, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.21", "10 -0.18", "11 0.05", "12 -0.11", "13 0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.49", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.66", "27 0.06", "28 0.06", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "5 -0.2", "6 -0.05", "7 -0.2", "8 0.06", "9 0.05" } }, { 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 { 5, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 5 6 7 8 rings", "6 11 17 18 22 23 25 rings", "6 4 7 10 12 13 14 rings", "6 9 15 16 20 21 24 rings" } } }, count { heavy-atom 28, 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 2 } } }