69782406 -OEChem-04252400043D 52 56 0 1 0 0 0 0 0999 V2000 -3.5996 -3.2917 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -3.7826 0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 2.2434 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -0.0761 -0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 1.5510 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0452 2.4178 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5535 2.0434 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 3.9060 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 3.5214 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 4.3793 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 0.1235 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -0.1301 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 1.0529 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -0.9487 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -1.4435 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -2.2592 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 0.9038 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -2.5049 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 1.7332 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.2581 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 1.5433 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 0.5394 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -3.7384 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -4.4367 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 -1.2552 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 0.3215 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -1.4720 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 -0.6829 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 1.6060 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 2.1331 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 1.8894 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 1.4565 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 4.5124 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 4.0836 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 3.6587 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 3.8542 -2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 4.3511 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 5.4241 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -0.7617 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.6714 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 2.5068 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 2.1817 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -4.5689 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0469 -2.9339 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -4.0928 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -5.4459 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -3.8999 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -4.5123 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -1.8874 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 0.9337 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -2.2581 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -0.8483 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 13 2 0 0 0 0 4 17 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 69782406 > 0.8 > 1 5 10 8 12 6 9 11 3 4 7 2 > 31 1 -0.36 11 -0.14 12 0.09 13 0.28 14 -0.15 15 -0.15 16 0.08 17 0.4 18 0.08 19 -0.15 2 -0.36 20 0.31 21 -0.15 23 0.28 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.7 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 6 0.25 > 3.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 11 12 14 15 16 18 rings 6 20 22 25 26 27 28 rings 6 3 5 6 11 12 13 rings 6 4 17 19 20 21 22 rings 6 5 6 7 8 9 10 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0428CB8600000001 > 105.3892 > 45.816 > 10165383 225 18049733923055901985 10411042 1 18194404617932962795 105312 117 18043529404540958620 10688039 33 18265055910486042598 10764073 3 17701570362448601163 107951 10 18125439718164964885 11582403 64 16548545524591129600 11796584 16 18265614270158719578 11809386 21 18261106366509901850 12403259 226 18271523216621763872 12553582 1 17908141323632664687 12788726 201 18261384615644309482 13402501 40 18272375321048951054 13540713 4 18202277014335642968 13690498 29 18341346573463334326 138480 1 16537642458131084363 14022347 108 17971181775851593595 140371 6 17762337316093664785 14363568 33 16967192578670189578 14713325 29 18335710403470318139 14725015 67 18341047505931989226 14790565 3 17693386538062779648 14866123 147 18342748386126888355 15042514 8 18410299146479455379 15230672 131 18046634396183873830 15439362 3 17616528459056539036 15463212 79 18113897109441791392 15664445 248 17617117127068758132 15775530 1 17915435380987840320 15927050 60 18198624320701628255 15961568 22 17902224843538754660 167882 2 17543066779963974781 1813 80 18046068426350601715 19958102 18 18264482893123615564 20693207 138 18272658969531866460 21033648 29 18267297621854807224 21033650 10 18042425581430382502 21049683 271 17613726233308773989 221490 88 18201721782327585104 22182313 1 18058716009942286144 22393880 68 18339642235977257230 22907989 373 18335421291767566101 23559900 14 18128538155497148086 23845131 108 17978805515170540625 283562 15 18410009919123990835 3103668 31 18334004018023144847 3298306 158 18052251800134522526 3380486 145 17979364384039711370 350125 39 18265900155512799553 3886686 26 17759202290520649626 4015057 19 17559944455840067272 508706 21 18411978031746632230 5104073 3 18131351917205369794 5283173 99 18339079294656091860 59755656 215 18411416181473883911 59755656 520 18127698119343734625 7399639 24 17912632803390210904 81228 2 18264212581030852625 9709674 26 18272368698430361568 > 554.53 9.68 5.83 1.25 14.96 2.19 0.28 1.51 1.93 -9.26 0.42 0.03 -0.7 2.35 > 1232.525 > 294.3 > 2 5 10 $$$$