69927408 -OEChem-04242418203D 51 54 0 1 0 0 0 0 0999 V2000 -4.1937 1.4524 1.1674 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 1.4245 -1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 -0.6601 0.9427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.4466 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 1.1123 -0.7758 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -1.0409 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 0.2952 -0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6995 0.3699 0.9868 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5358 -0.9658 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -2.1926 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -0.6314 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -1.9885 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 1.7760 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 1.0070 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 1.1160 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 1.1149 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 1.2197 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.2176 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 1.3225 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 1.3215 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 -0.0720 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 -0.0847 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -1.2735 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5026 -1.2988 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 -2.4877 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 -2.5002 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -1.2156 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 1.1112 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 0.1718 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6202 -0.1990 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -1.9227 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -3.1526 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -2.2336 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9491 0.3449 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 -1.3474 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 -2.7797 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -2.0946 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 2.1170 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 1.8089 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 2.4968 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 0.0304 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 1.0315 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 1.2540 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 1.2199 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 1.4083 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -1.2937 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3469 -1.3243 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 -3.4233 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3443 -3.4457 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3615 1.0790 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 2.0036 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 22 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 69927408 > 0.8 > 7 18 1 49 48 19 20 27 33 40 21 24 6 23 39 8 16 4 9 15 38 46 17 10 25 43 29 22 13 37 11 26 44 36 45 32 5 14 12 3 28 30 50 41 2 47 31 34 42 35 > 33 1 -0.2 11 0.27 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 -0.73 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.4 51 0.4 7 0.3 8 0.27 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 3 6 7 8 9 10 11 12 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042B01F000000007 > 81.9735 > 40.596 > 10 15 16630804430402966521 10721379 63 9150636598938129500 11796584 16 18409446986281724059 12596602 18 17847065471449618314 13533116 47 18411420639597352032 13540713 4 15624842430537390965 13761468 95 17024576795647932621 13782708 43 18412826854828971450 14211702 104 18411989091462025063 14251751 18 18410012165212265583 14251752 14 13190332470227625309 14347329 18 11819261287733840191 14461889 52 18272080639400590642 1454969 45 18114752616057232916 14848160 23 18272370888657895721 14848178 5 18408888464350056955 14849402 71 12462987979022810587 15119646 104 16733254664820990232 15183329 4 15791446033030324777 15188451 53 18412541011548552955 15348495 7 18131915948726035065 15352257 5 18409446977264813675 15510800 12 18270134503815002943 15728490 51 18272087253655487678 17857418 61 18333734606618077019 17913733 40 14764352613120179925 18222031 100 17894634747109756156 19377110 9 14045743703480506685 19958102 18 17967524684403436031 20028762 73 18413390934301419150 20281389 69 7925915872339318533 20567600 247 18261108578022290003 21623969 137 17561367274850711630 21756936 100 9799688178263873541 22061861 79 16008753515143600067 23198884 109 13334734631391971887 23522609 53 18045817569969898252 23559900 14 18341040926574517289 23572383 38 18342464737817980991 249057 3 18186801358263197941 25122255 55 18341339933021849071 2838139 119 8358254809110932755 29717793 49 16371011767758546556 3004659 81 18040719198679984565 312425 54 18129953282063246809 3383291 50 18336832008906601451 3680242 22 13830131668281541706 397830 11 18130217255001175648 437795 51 17703504515218897248 5085150 59 18342735205210224039 5104073 3 17060066886700729160 531348 171 17895752903591256853 559249 180 18335138692448082215 7808743 9 8502374408729865025 > 518.1 19.61 2.42 1.46 2.93 1.13 -0.16 9.83 0.33 1.36 0.37 -0.69 -0.3 0.19 > 1103.417 > 290.3 > 2 5 10 $$$$