40838157 -OEChem-05102419133D 62 65 0 1 0 0 0 0 0999 V2000 -6.2175 -1.7323 -0.1598 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -0.9684 -1.5379 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 1.0330 -1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 -2.6655 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 1.3866 1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 -0.5605 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 -1.3449 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -2.9990 -0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 -1.2729 -1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4859 -1.9854 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 0.5490 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4064 1.5328 0.2692 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4509 0.9651 -0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9904 -0.4495 -0.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0275 1.2927 -0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2331 2.8487 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -0.8336 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 2.7733 0.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8476 -1.3796 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2696 -0.4642 0.6093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5844 1.9468 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3652 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 1.9669 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 0.5706 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 0.8584 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 3.7791 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -0.1326 2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -1.8605 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 0.2846 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.2565 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -2.1549 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 -1.0923 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 1.7653 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 0.8271 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 3.7191 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 2.9579 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -0.8113 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -1.5559 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 3.0156 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -1.5466 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 2.9647 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 1.6534 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 1.3045 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -0.0002 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.3623 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 2.3669 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 2.6529 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 3.6336 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 4.8015 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 3.6924 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 0.8098 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -0.0434 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.9110 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 1.2699 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -2.6807 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -3.2336 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 1.0455 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -1.1469 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 0.0668 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -3.1704 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -3.8649 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0414 -1.7801 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 40838157 > 0.8 > 1 19 5 29 39 35 32 36 28 8 20 44 7 6 2 33 30 13 3 40 26 41 9 38 12 23 21 43 15 4 24 25 22 11 45 31 27 16 17 14 34 42 18 10 37 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 026F240D00000001 > 77.3176 > 71.206 > 10366900 7 17312828147918471376 11963148 33 18411411804481242574 12107698 1 18261112946278161272 12166972 35 18342460352619091456 12236239 1 18273498974360382488 12403259 226 18410007707042325088 12403259 415 18130495333091330320 12403260 363 18334298639114461428 12422481 6 17489870449118153799 12623949 98 17917158182817929702 12645989 146 18337678516779196742 12788726 201 18260259737981433139 13140716 1 18337402611979047024 13224815 77 18269558251888500928 13533116 47 18339924921744647496 13782708 43 18059572443437590014 13811026 1 18335692858481389125 13862211 1 18410859875428395175 14068700 675 18408323276634369232 14117953 113 18342174467243886999 14347332 77 18334572408571469048 15142383 8 12895079500408816218 15183329 4 11314301759431525203 15196674 1 18263364686226243216 15927050 60 17478609469795633325 16087824 20 18265613192507479061 17134984 74 17167858711995308411 17349148 13 18114468868362528624 17492 89 18265894666238834834 17980427 23 17605012324701975332 18608769 82 18342453755749849554 18681886 176 18410007745881036712 20028762 73 18342457041089069102 21033648 29 18270666564468776072 21130935 74 18194958549283361514 21267235 1 18411423907956389094 23522609 53 18122098396897269396 23559900 14 18265045847836941800 23622692 118 18408042900884579869 2838139 119 11097847515299993587 3004659 81 18040711493951779987 350125 39 18412265008676785944 3633792 109 17095523997866277060 439807 62 18191868041104279807 465052 167 18343866619553796654 484989 97 17823710839564708819 5104073 3 18201433645323835976 6086070 43 17023730227133285332 7495541 125 17775562044346875808 9896288 288 17559688226031996593 > 608.17 15.02 3.29 1.27 8.44 1.21 -0.35 -12.38 1.63 2.58 0.55 0.3 0.04 -0.59 > 1295.827 > 343.2 > 2 5 10 $$$$