72676191 -OEChem-05102419383D 73 78 0 1 0 0 0 0 0999 V2000 -3.3288 0.9958 -2.5144 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 -0.8902 2.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 1.6691 1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -6.1691 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 1.5159 0.9553 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3784 1.7497 0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -2.1666 0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 0.4065 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 1.4976 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -0.8685 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 0.8937 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 0.1491 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -0.9116 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 0.2103 1.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4125 2.0544 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.3457 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -2.1717 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 2.3117 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -2.9584 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 1.8826 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 2.0478 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 0.0365 2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 1.2970 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 2.2542 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 1.8201 -2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -2.7682 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -2.6073 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 -4.3008 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 2.5011 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -4.1095 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -4.8636 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 1.9405 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 3.4833 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 2.3621 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 3.9050 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7811 3.3444 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -6.8888 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 1.3484 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 2.5042 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 1.1757 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.0660 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -0.7082 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -0.1220 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.1937 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 2.9599 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 2.3049 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 1.0867 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 2.2101 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 3.3075 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 1.3182 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 2.9284 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 0.9796 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -0.3222 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 0.2465 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 1.4374 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 3.2041 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 1.4887 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 1.0687 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 2.6574 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -2.2022 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -3.1351 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -1.7651 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 -3.2790 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -4.8455 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -4.5590 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 -0.9895 3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 3.9334 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 1.9253 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 4.6706 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 3.6727 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -7.9069 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 -6.4664 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -6.9722 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 66 1 0 0 0 0 3 20 2 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 2 0 0 0 0 26 60 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 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 72676191 > 1 > 1 25 116 77 33 109 62 118 21 4 18 113 71 54 3 13 86 111 40 83 98 55 87 104 50 31 121 85 14 44 60 66 9 68 112 5 103 64 81 97 42 59 58 122 115 107 63 75 41 23 2 69 49 89 65 11 93 72 124 96 27 10 79 8 92 57 45 39 26 110 80 94 73 123 114 7 100 102 36 108 78 74 47 43 52 19 17 95 84 82 120 70 91 34 67 99 12 38 46 90 101 29 35 6 28 53 56 16 24 88 117 119 51 106 15 76 105 20 61 32 30 22 37 48 > 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 0.05 19 -0.15 2 -0.68 20 0.58 21 0.41 22 0.28 26 -0.15 27 0.26 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 5 -0.81 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 8 0.18 9 0.27 > 8.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 18 23 24 25 rings 5 7 10 13 17 19 rings 6 17 19 26 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F35F00000001 > 109.5341 > 61.071 > 10165383 225 18199494162715637825 10290309 65 18339940255015264622 105312 117 18408323302436016692 10721379 63 17841428137789886452 11093857 51 18196638606817705026 11578080 2 18262812765400373181 12597179 24 18261110725595680265 12788726 201 17972022901988034938 13383661 66 16984888002685550127 13540713 4 17970933076123506265 13690498 29 17977398449429303236 13692115 46 18263936608224071303 13757389 114 18122354737455507175 14114211 68 18340764828622632077 14202776 33 17898024657422397772 14294032 229 18336553797993603009 14856354 85 17170696624758042400 15163728 17 18334573516667938780 15230672 131 18337402578605960326 15297060 5 18412265025598932872 15439362 3 18122898729465884493 15575132 122 18187651370048807212 15775530 1 18190472562635909283 16988056 13 17327444836175673316 17980427 23 17240207650718393717 19309040 13 18197505026360399053 19958102 18 18270408312263650654 21033648 29 18341890827198029320 24771750 20 18338239236927043567 25025965 108 15981475569127291012 3103668 31 18122056778626774143 4409770 3 18194104433888280499 44802255 64 18263661683219933004 5080951 261 17773590719041003366 508706 21 18056771042745006606 59755656 520 18059031551992901409 6898599 12 18263085586351097692 9981440 41 18338782464717618009 > 721.62 12.07 8.03 2.16 10.88 17.65 -0.26 -20.92 6 -2.54 4.25 -0.18 -1 1.53 > 1572.49 > 396.4 > 2 5 10 $$$$