70187175 -OEChem-05042411143D 39 40 0 0 0 0 0 0 0999 V2000 1.8972 -1.1434 -1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 1.8494 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 0.1169 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 2.1718 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -2.0435 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -1.0036 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 -1.4727 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -0.6057 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -0.4428 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.5284 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 -0.8830 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 0.3531 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 0.5159 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 0.9139 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 -0.9945 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -0.3491 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -0.4049 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -0.6788 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 2.2100 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 1.4703 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 1.9490 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -2.6267 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -2.7890 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.7451 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -1.9845 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -0.8375 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 0.6644 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 0.9486 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -1.0414 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 0.1072 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -1.2130 -3.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -0.9318 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.3876 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 2.9641 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 2.6798 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 1.3617 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5307 1.8630 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 2.9994 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5661 1.3639 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 70187175 > 0.8 > 1 28 32 43 10 53 4 14 45 57 18 26 8 51 5 24 30 58 33 40 9 44 25 55 42 37 7 3 38 20 31 6 54 2 15 50 12 16 46 48 23 29 27 21 56 49 39 11 36 41 13 19 22 35 47 34 52 17 > 28 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 0.28 19 0.28 2 -0.36 20 0.66 21 0.06 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.23 30 0.15 4 -0.57 5 0.29 6 -0.14 7 -0.14 8 0.08 9 -0.15 > 6 > 5 1 1 acceptor 1 2 acceptor 1 4 acceptor 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042EF8A700000001 > 78.3456 > 25.373 > 10498660 4 18201999940951097049 11069576 57 15410062742419011508 11796584 16 11527646567890376893 12251169 10 15068616128005544866 12596602 18 17095239246019761553 12633257 1 14923948976280622928 12644460 14 14707219815977864342 12670546 177 17346019126979778327 12788726 201 16953404548424264083 12892183 10 14635411776360760058 13257819 101 18271809085893720684 13675066 3 12107791809206813307 13965767 371 17603296042711349022 14251751 18 9943813282849477628 14341114 328 16009039413846922263 15163728 17 18410580617034624110 15238133 3 17385731278797692780 15342816 4 12894774918713540771 15475509 8 16805617941326720710 18186145 218 18060146401349934515 18915474 69 12247673906899767512 19377110 9 17168155576335446147 193927 3 10951757612893215317 19784866 240 10591766502020921515 20645477 70 16917355822213480247 21864079 5 18260833730005816317 22393880 68 16558465409049530878 231179 274 18343584066434767242 23227448 37 18270112539198399621 23503953 91 16225770713866580715 23503958 8 8646502833193300903 235170 7 17704349953418477757 23557571 272 18201158862111932599 23559900 14 17274822411570738998 238 59 16056878035274432214 270888 7 18334290989429800953 2838139 119 18195244658165819500 3004659 81 12679457578210622113 3060560 45 16487251106270679178 316301 35 9079108947528377308 341906 21 18040722441860373397 3472631 163 18410569608907136277 34797466 226 18131069308510416109 38570 142 15648777798167942702 4028521 119 18131913779825182867 474 4 17241056392591362703 5104073 3 17240196642632272817 57724786 102 17967808358403077400 633830 44 18260820484279690195 7097593 13 15213289850845222386 76465 3 10663820793049676827 7808743 9 18336262452527671408 7970288 3 10447933870953692453 960060 61 15267054822924278169 > 408.69 11.32 2.19 1.94 6.57 0.95 0.96 10.67 0.32 0.49 0.07 -2 -0.5 0.54 > 866.203 > 228.1 > 2 5 10 $$$$