60187818 -OEChem-05072401213D 55 58 0 1 0 0 0 0 0999 V2000 -5.8913 1.4032 -1.3140 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 1.6371 0.5637 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 2.8786 -1.1602 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 0.4579 4.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.4290 1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -4.5687 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.3318 0.6476 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5835 -2.2528 0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 0.8279 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 -0.5128 1.7988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5029 0.2278 -0.1954 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0361 0.0372 2.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5385 0.6680 0.8535 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2669 -1.9958 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 0.0340 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -1.1812 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 1.2083 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 1.0880 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 0.2918 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 2.4719 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.9735 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 3.3358 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 2.3721 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -1.4064 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -3.5870 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -2.7485 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -3.7994 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 0.5969 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 1.6402 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.3955 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 0.9513 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.7859 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 1.7654 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 -2.4193 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -2.5783 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -0.1637 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -0.8698 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 1.4271 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 1.5164 3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 1.8977 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 2.2420 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 2.9857 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 0.3068 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 0.5326 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 3.9272 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 4.0375 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 2.5968 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 2.4605 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -0.5944 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 1.4338 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -2.8859 -3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 1.1391 5.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -4.8158 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 0.6186 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -0.4005 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 52 1 0 0 0 0 5 19 2 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 60187818 > 1 > 1 17 20 15 7 22 11 21 19 23 2 12 4 14 3 16 9 8 18 5 24 6 13 10 > 28 1 -0.34 10 0.27 11 0.41 13 0.06 14 0.3 15 0.27 16 -0.03 18 0.28 19 0.57 2 -0.34 24 -0.15 25 0.62 26 -0.15 27 -0.14 28 0.3 29 1.02 3 -0.34 4 -0.68 49 0.15 5 -0.57 50 0.37 51 0.15 52 0.4 53 0.15 6 -0.57 7 -0.81 8 -0.47 9 -0.73 > 8.8 > 9 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 17 20 21 22 23 rings 6 8 16 24 25 26 27 rings 8 7 8 10 11 12 13 14 16 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 039664AA00000001 > 64.0926 > 45.676 > 10721379 63 17981899544410200069 11421498 54 17702960132077014257 11578080 2 17321598887363375057 11582403 64 17894631469811923200 12633257 1 15140964023352030844 12714826 92 17412759667474942190 12788726 201 17978777240604388598 12969540 114 18410860996473440588 13149001 5 17345185808265576080 133893 2 17909575872985445938 14747281 78 17680738950244615708 15163728 17 18261692397026611253 15219462 58 15360194375139964598 15849732 13 18265881481337972474 15878777 1 8995848098828620522 17980427 26 17096069347391905162 20600515 1 16474019239201515014 21033648 29 18337956813116566060 21304303 282 18049139349415762898 21756936 100 17605276379676571740 22907989 373 16770734963803516708 23419403 2 17464865269964658866 25265897 201 17907337512224943676 2838139 119 18259983790559859548 298252 57 18335984246163497688 3027735 51 13972872462148188652 3380486 145 12053860806350421526 376196 1 18040436568426266444 394222 165 18338235964225319426 44802255 64 18119272746892354918 46194498 28 18120370961297777237 484985 159 16412141328115684734 550186 7 17750533925398467819 56616090 13 18040715913267983972 59755656 520 18057071153109852612 > 542.43 8.57 4.36 2.94 0.78 4.67 -3.19 -12.58 7.18 -1.09 1.82 0.1 -0.47 -0.55 > 1162.786 > 302 > 2 5 10 $$$$