991493 -OEChem-04262423253D 50 53 0 0 0 0 0 0 0999 V2000 -1.8160 5.7160 0.4128 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.1334 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 -0.1271 -1.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 0.0434 0.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 0.2053 -0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -1.6918 -0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 0.5860 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 -0.0867 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.0021 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 -0.6715 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 0.4337 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -0.5155 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 -0.4068 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1371 -0.3806 2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -0.5658 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -2.5308 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -2.0306 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 1.6310 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -3.9171 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -2.8980 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 2.2317 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 2.3918 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -4.7866 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -4.2767 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 3.6153 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 3.7755 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 4.3873 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 0.4922 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 1.6578 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -0.6702 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 0.9457 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 0.5933 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 -1.0266 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -1.7441 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -0.5700 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 0.3323 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 1.4951 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -1.5676 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7215 0.0382 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.6348 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 -1.0893 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1852 -0.5944 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -4.3290 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -2.5209 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 1.6381 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 1.9235 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -5.8605 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 -4.9530 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 4.0919 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 4.3768 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 M END > 991493 > 0.8 > 1 10 2 4 9 7 3 6 5 8 > 34 1 -0.19 10 0.27 11 0.33 12 0.27 13 0.45 15 0.54 16 0.18 17 0.09 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.81 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 6 -0.63 7 0.27 8 0.27 9 0.27 > 5.2 > 7 1 2 acceptor 1 3 cation 1 4 cation 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 4 7 8 9 10 rings 6 5 6 13 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000F210500000001 > 93.2096 > 35.553 > 10074138 170 18411703175346134681 10319688 77 17767937072948107686 10930396 42 18124564670054397488 1100329 8 18124054553026537411 11036077 51 18266735779743653586 11049842 53 17903661600351037790 11056379 131 18410586080407221454 11552529 35 18335127701257584634 11578080 2 17537697164948475461 12107183 9 17901937549202618122 12160290 23 18202014195836808749 12342043 65 17487089780359945254 12523318 42 18410000036451429984 12788726 201 18261688068105751714 13004483 165 18263367047788011815 13009979 54 18188494695957798598 13140716 1 18267590280445243015 133893 2 17049346957842177007 13540713 5 16978452643366252535 13583140 156 17917414433762491954 138480 1 16392122085562778637 13955234 65 17114392442354946081 13965767 371 17611190351826793660 14178342 30 18408601444945373510 14844126 61 18335414686097360802 15042514 8 18337962280382742903 15131766 46 15482095207098870146 15439362 3 17184187237009765692 15475509 35 16814069053179470187 15842332 3 17822870740135544676 15878777 1 17829365644839930340 16728300 4 17605827028215702563 17780758 139 18335967745484995058 19315092 285 16738562145526035608 20600515 1 18056783094059066497 20642791 105 18333725797919884093 21120745 212 18193014800944144796 21133410 221 17412980502062369768 21304303 282 18122038958648759509 21421861 104 17330002802943693219 21650355 55 18339361980159452311 21796203 349 17469362521403883258 22956985 138 17400631023074942186 23366157 5 17255687919986582551 23522609 53 17822872866819732140 23559900 14 17691974073906652879 283562 15 18268703918948871541 3091708 16 8770183567702304511 3178227 256 18192738807168662955 350125 39 17762082963893209903 376196 1 17627783116155706844 4366758 6 17901925479411164388 4409770 3 18334566933052454927 469060 322 18268166279106162657 474 4 17474383574306151129 57124632 79 17401769622910383288 57527358 35 15864651573548660831 79837 15 18265337200842209754 84936 182 17406267729211336976 90316 7 18339371880095992823 9896288 288 18263930951504086130 9981440 41 18121497947383245073 > 522.58 8.84 6.91 1.41 18.97 4.98 0.01 -5.99 3.26 -10.96 1.14 1.46 0.32 -0.13 > 1132.359 > 286.9 > 2 5 10 $$$$