2136899 -OEChem-03282419263D 51 55 0 0 0 0 0 0 0999 V2000 3.8644 -5.0953 -0.1373 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6077 -1.1383 0.3403 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.2851 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 3.5902 -0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -0.3978 0.9444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 2.9549 -0.8292 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 2.6322 -0.8199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 0.5873 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 1.7780 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 0.8853 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 1.9439 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 -1.6067 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 -0.1925 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 1.4351 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 0.4554 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 2.7814 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.6732 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 1.4572 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 2.6150 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 0.7634 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -3.3986 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -2.9202 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -0.6350 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 1.5099 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -4.3889 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -3.9103 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -4.6447 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 -1.2754 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 0.8695 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 -0.5232 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 0.6439 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 4.6126 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -2.0080 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.4141 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -0.9853 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -0.4250 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 3.6859 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -3.2097 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -2.3988 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -1.2556 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 2.5961 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -4.1145 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -5.4169 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 -2.3593 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2598 1.4547 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 1.2205 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.3722 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 0.5863 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 5.3089 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 4.1846 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 5.1622 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 2136899 > 0.8 > 1 4 28 29 12 10 13 26 20 11 18 27 30 21 23 9 16 2 19 25 17 15 14 24 3 22 5 7 6 8 > 43 1 -0.19 10 0.03 11 0.35 12 0.51 13 -0.05 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.08 2 -0.19 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.45 7 -0.45 8 0.1 9 0.09 > 5 > 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 5 6 7 10 11 14 rings 6 17 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 5 8 9 10 11 13 rings 6 8 9 15 16 18 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B4300000001 > 140.1657 > 52.09 > 10050765 1 18265051337269291713 10411042 1 17977665308031497082 10906281 52 17968392216231311849 11014199 57 17908423550344684040 11135926 11 18411128174083713125 11181472 205 18341050719564383081 11421498 54 17988649583985622625 11445158 3 17533778475669560421 11488393 25 18338248067369417178 11719270 70 18410849997272789249 11963148 33 18334287717229633507 12293681 25 17968963914880024619 12788726 201 17545024366349929962 1361 2 18337673134488654116 13692114 37 18196078074577534803 14028597 1 17632025181912092257 14790565 3 18266740375332494281 14863182 85 18335706052351695959 15927050 60 18270120256796474702 16728300 4 17679835178168180682 17492 89 18338514115487744707 17909252 39 18268996375597769578 18681886 176 18336540637765804992 19319366 153 18201150057012205397 1979834 28 18341880875378164923 20028762 73 18411698832970797380 20771845 140 18201711890574855843 21197605 99 18190183562940046259 21344244 181 18200612400611424452 21344244 246 18339931407572805390 21521721 280 18268435822526470985 23559900 14 18193546775704021217 25019877 29 18264207087673151692 255183 451 18126285242401152015 38695281 34 18340205296940594575 4017518 198 18270129032421592462 4280585 95 17760357795573849898 4461854 278 17978247268069723347 46194498 28 18266175033235302383 5265222 85 18192723447785428332 59755656 215 18334861614478698071 6669772 16 18341337785849190998 6700243 42 16907799735403920814 6823239 73 18122617250267819667 9658208 31 17983011447372643976 > 617.32 12.98 6.62 0.99 20.65 6.22 0.03 -4.18 0.55 -11.14 -1.9 -0.4 0.52 0.43 > 1377.452 > 331.5 > 2 5 10 $$$$