69872771 -OEChem-04252405243D 78 82 0 1 0 0 0 0 0999 V2000 3.0541 0.7432 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 -0.6570 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 -1.6140 1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 0.5081 2.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 4.2197 0.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -2.2840 -0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -1.0611 0.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -4.1558 -1.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 -0.2282 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -4.2552 -1.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1265 3.2662 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 3.0010 -0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4987 2.8005 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 2.7771 -2.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 4.0079 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 4.1751 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 3.1022 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 1.8287 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -2.9105 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 -1.3960 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -1.8624 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -0.3756 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -2.9406 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 -2.3210 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 -0.4872 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 -1.0507 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -1.0018 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -3.0395 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 -1.1888 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 -2.4518 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -4.7473 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5180 0.5013 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 -1.3905 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 1.1723 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2445 0.5478 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2240 -0.4228 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1806 1.8898 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4391 1.2654 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9073 1.9362 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.4289 2.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1319 2.6702 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 2.1486 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 3.6028 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 1.8541 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 2.7344 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 1.8717 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 4.9003 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 3.9248 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 3.3605 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 5.1085 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 3.9537 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 3.2780 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 4.3343 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 1.6376 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 1.9420 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 -3.4124 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -3.6705 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -2.0017 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -0.8612 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -1.1767 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 -2.3539 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 0.2605 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 0.2874 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -0.4981 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -2.9893 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.1647 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -5.7270 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -1.9360 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7395 -2.1054 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4295 1.1439 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9144 0.0704 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 0.1270 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9640 -0.9700 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 2.4075 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9917 1.2978 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 2.1418 3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 1.9799 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 0.9052 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 2 33 1 0 0 0 0 3 27 2 0 0 0 0 4 36 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 53 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 8 23 2 0 0 0 0 8 31 1 0 0 0 0 9 27 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 28 1 0 0 0 0 10 31 2 0 0 0 0 11 41 3 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 64 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 30 65 1 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 37 1 0 0 0 0 34 70 1 0 0 0 0 35 38 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 69872771 > 1.2 > 1 36 24 40 41 53 54 3 45 25 19 26 11 46 30 51 5 28 33 50 15 52 10 22 34 42 23 8 44 38 16 21 17 49 18 43 6 20 9 48 14 29 13 31 32 37 39 27 35 47 4 12 7 2 > 45 1 -0.36 10 -0.62 11 -0.56 12 0.27 16 0.27 18 0.28 19 0.37 2 -0.36 20 0.37 21 0.3 22 0.3 23 0.41 25 0.08 26 -0.15 27 0.69 28 0.31 29 0.08 3 -0.57 30 -0.15 31 0.47 32 0.12 33 0.28 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.07 4 -0.56 40 0.28 41 0.48 5 -0.9 53 0.36 6 -0.84 64 0.15 65 0.15 66 0.37 67 0.15 7 -0.66 70 0.15 71 0.15 74 0.15 75 0.15 8 -0.62 9 -0.55 > 14.4 > 15 1 1 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 9 donor 3 6 8 23 cation 3 8 10 31 cation 6 24 25 26 28 29 30 rings 6 32 34 35 37 38 39 rings 6 5 12 13 14 15 16 rings 6 6 7 19 20 21 22 rings 6 8 10 23 24 28 31 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042A2C8300000001 > 128.2593 > 76.308 > 10816530 90 18409456895214205958 11621639 179 18335431188279402300 13944108 23 18411423916810457876 14040221 304 16988837255205067429 14117953 113 18343306947029862830 14400156 350 18411419492898950638 14747281 78 18337966613999048263 14747282 540 18409449193938087052 15082195 135 18342464685839860954 16087824 20 18412544285205124128 17899979 129 18412834576926747789 19053607 189 18340479079857816521 19302320 297 18334010588395257460 20609170 17 12759913190839518576 21033648 29 17821734948903486851 21362857 166 12751242489128234920 23569914 2 16627411480050572392 3534868 343 17487345837551320555 3711267 37 18059581248653537801 3918712 181 18342177820938611728 > 785.42 29.74 6.32 1.77 70.15 0.16 0.32 -40.15 4.12 -8.14 -3.09 -2.86 -0.34 0.03 > 1669.9 > 430.5 > 2 5 10 $$$$