44202620 -OEChem-04252417043D 86 89 0 1 0 0 0 0 0999 V2000 -1.6401 -1.4309 1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 -2.9892 -2.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -6.2470 -0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6307 2.6763 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 0.7764 1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.8758 1.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 6.1993 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -4.2566 -0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 -1.1155 0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 2.3371 -0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 0.0136 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 1.0458 -0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -3.8296 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4683 -2.4897 0.8655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7039 -4.3119 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -2.0596 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -5.4353 -0.9836 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2653 -3.7694 3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -3.0971 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -1.9187 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 -1.2173 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -5.9311 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 -5.1172 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -1.4870 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -0.1037 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -0.3817 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -1.6623 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 0.2940 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.3123 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 2.3133 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 1.3226 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 3.6678 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 1.1611 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0597 1.3748 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7966 3.6644 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 1.0822 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 2.3574 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 2.9616 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 3.0443 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 4.2526 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8256 4.3354 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 4.9395 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 6.8437 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -4.5855 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 -2.5846 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -3.7056 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -5.3378 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -1.5861 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 -2.9168 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -6.2318 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 -3.0105 3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -4.7348 3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2929 -3.5381 3.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -6.8469 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 -5.2125 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -4.3975 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -4.7241 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -6.0311 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -2.0295 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 0.4561 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -1.5656 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 -1.1138 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2617 -2.7182 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 1.1783 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 3.2422 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 2.2638 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2851 0.3134 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7986 1.5015 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5122 3.9473 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 4.4213 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 0.1956 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 1.2762 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -0.5516 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7347 0.6622 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0067 1.1108 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7338 3.4788 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2779 4.6375 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -6.5820 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 0.6067 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 2.4373 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 2.6166 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 4.7181 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 4.8101 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2733 7.8361 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 6.9962 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5012 6.3123 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 19 2 0 0 0 0 3 22 1 0 0 0 0 3 78 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 28 2 0 0 0 0 6 36 2 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 26 1 0 0 0 0 11 36 1 0 0 0 0 11 73 1 0 0 0 0 12 28 1 0 0 0 0 12 37 1 0 0 0 0 12 79 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 2 0 0 0 0 24 59 1 0 0 0 0 25 29 2 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 35 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 36 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 41 2 0 0 0 0 39 81 1 0 0 0 0 40 42 2 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 M END > 44202620 > 1.4 > 1 45 36 68 58 99 87 79 67 100 64 40 103 71 8 48 53 82 66 69 91 101 90 65 77 41 55 39 59 5 80 61 86 24 22 92 98 35 104 18 85 84 95 27 37 73 88 44 31 78 97 21 63 56 70 93 25 29 20 26 34 96 49 62 89 50 74 75 83 46 102 11 33 57 60 15 52 23 4 32 12 76 94 43 47 3 42 7 72 16 54 9 30 14 19 2 6 38 81 51 28 13 10 17 > 50 1 -0.36 10 -0.81 11 -0.55 12 -0.55 14 0.28 15 0.3 16 0.3 17 0.3 19 0.54 2 -0.57 20 0.09 21 0.08 22 0.28 24 -0.15 25 -0.15 26 0.12 27 0.3 28 0.69 29 -0.15 3 -0.68 30 0.27 31 0.27 32 0.27 33 0.06 34 0.28 35 0.28 36 0.57 37 0.12 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 59 0.15 6 -0.57 60 0.15 64 0.15 7 -0.36 73 0.37 78 0.4 79 0.37 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.66 > 15.2 > 14 1 1 acceptor 1 10 cation 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 20 21 24 25 26 29 rings 6 37 38 39 40 41 42 rings 6 4 10 31 32 34 35 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A27A7C00000001 > 147.9417 > 71.053 > 10675989 125 17977384932808715193 11720765 8 17474108696731848127 12522641 68 18413103961792164078 14856354 85 17024589117371222202 15001296 14 17832981647628942337 15064981 113 18201708583397426918 15198563 99 17983280819263435751 15326921 28 18268980037631729682 15419008 91 17916297424807841392 15439362 3 18338235938487105410 15803439 3 17346873442554936212 16728433 281 18408605868540804712 16990366 60 9078817602864578304 17899979 129 18125718994245130389 19053607 189 18340190895904955665 19309040 13 18127965318323563253 21133410 127 18336542699840425405 21772524 286 18261679267913759892 21987440 362 18336271158547485862 22899556 56 17604449477933076433 23516275 100 17752755841168851845 23569914 2 16084721901240804341 376196 1 18337387137460384235 44802255 64 18340208604350619382 9896288 288 18114186401085434330 > 818.93 25.6 11.39 1.8 75.02 1 -0.24 -61.9 5.03 -18.41 3.6 -2.19 2.04 1.69 > 1714.564 > 458.6 > 2 5 10 $$$$