51198520 -OEChem-05072415393D 39 40 0 0 0 0 0 0 0999 V2000 4.6663 -0.9557 -0.7058 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 3.0618 -0.9676 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 2.0768 -1.9539 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -0.6990 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -2.3153 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 0.8211 -0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.9669 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 0.0771 0.6424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 0.0486 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 0.4755 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 1.6537 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 -0.3271 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 1.2269 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 2.0294 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 2.5330 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -0.3397 -2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -1.0781 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 -1.2276 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -0.2750 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -2.3412 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -0.4359 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 -2.5021 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 -1.5495 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 2.0093 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -1.2384 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 1.5415 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 2.9448 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.7059 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.8946 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 1.9919 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 3.4149 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 -0.9343 -2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -0.4447 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 0.7069 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -3.0903 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 0.2652 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -3.3696 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0142 -1.6787 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 2.1260 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 51198520 > 0.8 > 1 39 63 70 32 61 3 41 12 47 31 42 71 75 48 10 26 50 68 45 33 60 66 22 49 59 57 8 78 54 69 4 35 7 76 53 77 5 40 37 29 25 44 16 21 62 2 18 17 67 34 74 11 55 43 65 20 38 15 9 36 46 52 64 56 73 14 13 24 6 30 23 27 28 72 58 51 19 > 32 1 1.2 10 0.12 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.11 17 0.54 18 0.09 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.96 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.34 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 5 -0.65 6 -0.36 7 -0.57 8 -0.55 9 -0.01 > 6 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 18 19 20 21 22 23 rings 6 9 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030D3A3800000001 > 71.5172 > 35.54 > 10165383 225 18117843192661216357 10366900 7 18261107513187113403 10369192 42 17836360820064849428 10498660 4 18041826351445529061 1100329 8 17332531168064145794 11370993 144 18272939362218809001 11796584 16 18188485766932007818 12236239 1 15864064394804059530 12403259 226 18341610485917734083 12403259 415 18411979178371135089 12553582 1 17775295950028184886 12596602 18 15864361293256210955 12623949 98 17625840618196214783 13134695 92 17203322351521604680 13402501 40 18413106173800430867 13583140 156 18342735217377545526 13617811 41 17676768773113832279 13673619 4 18339093699538670083 13782708 43 18270967963508985535 14251757 17 18413105044071077546 14866123 147 17625840270345529274 15081414 286 17988645263507076456 15806764 133 18341332274931805305 15961568 22 17752201953421707948 17349148 13 16200153200861809222 17357779 13 17703793566254251016 17844677 252 18187932810813173796 20511986 3 14045462180958566407 20645477 70 17775289391459909054 20693207 138 18340210781481605488 21033648 29 18270666658150707376 21033650 10 17894922793454916992 21065201 7 18187919612072621090 21279426 13 18267022752547781966 21792961 116 18340775858372604270 221357 26 18343015597295369953 22182313 1 18342728654778150416 2297311 6 18114751529045780923 23175994 123 18060425724252202193 23536364 44 18128545872788494636 23557571 272 18260545657996307877 23559900 14 18334852861546351915 268830 7 16343702192004630314 3004659 81 18261398806949848142 3298306 158 18412543180470991382 4098825 35 18187088377868204868 46194498 28 18263930011006572020 508706 21 18335409171791745501 5281201 14 18340206387983594060 5283173 99 18409726228081591344 59755656 215 18335135376327544055 6049 1 18339919428333568761 7808743 9 17750511780806046637 > 454.75 11.67 3.01 1.59 3.53 1.18 -0.52 -4.43 -2.84 -1.39 0.25 0.26 0.81 3.6 > 957.177 > 258.9 > 2 5 10 $$$$