46085052 -OEChem-04262402223D 54 58 0 0 0 0 0 0 0999 V2000 1.3761 -2.0874 1.5714 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -5.4174 -0.1968 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 -0.1754 1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.6992 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 0.5247 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.1219 0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 0.8273 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 2.4273 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 0.9050 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 1.4333 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.1280 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 1.4207 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -0.1486 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 2.4721 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 -0.4878 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 -0.4786 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 2.1144 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 3.8212 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 -0.0989 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 -1.1570 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -1.1476 -2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 3.1396 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 -1.4870 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 4.8251 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -1.4747 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 4.4836 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -2.4319 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -1.8496 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -0.5616 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -3.7638 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 -3.1815 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -4.1386 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 3.1096 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 3.0280 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 0.4123 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 1.5723 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 2.0036 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 0.8514 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -0.8664 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -0.6789 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -0.2459 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 4.1442 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9298 -1.4533 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 -1.4080 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 2.8988 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 -2.0088 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 5.8689 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 5.2612 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -1.1305 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -0.2345 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 -1.6503 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -0.0521 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -4.5089 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -3.4745 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 32 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 M END > 46085052 > 0.8 > 5 81 77 54 31 18 78 48 95 57 67 64 46 17 82 51 75 85 37 8 91 65 92 72 39 69 89 87 94 58 27 73 60 19 53 84 71 76 63 29 20 50 90 93 35 4 56 86 79 83 96 15 68 52 30 66 42 21 26 6 34 59 88 49 24 28 1 47 23 7 33 38 12 74 80 10 41 2 55 16 25 43 61 9 45 32 44 13 70 14 36 40 11 62 3 22 > 41 1 -0.19 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 -0.15 17 0.31 18 -0.15 19 0.62 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 0.19 4 -0.84 41 0.15 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 -0.84 53 0.15 54 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 9 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 15 16 20 21 23 rings 6 14 17 18 22 24 26 rings 6 25 27 28 30 31 32 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02BF33BC00000005 > 136.367 > 45.851 > 102385 1 18337948970369471564 10319688 140 18410852191721600238 10411042 1 18193842539984418682 10622 236 18130775751569370183 10693767 8 18202294606558325364 10928967 22 18271239409642218951 11014199 57 18123186797501555608 11059845 2 16771002990989386275 11093857 51 17751945720272932988 11103572 155 18268707402822184951 11135926 11 18337676441681978844 11181472 205 18413385463578233349 11227688 84 17976275538403720834 11488393 25 18334005120769761368 11545043 162 13829588591279046293 11719270 70 18266729363453156880 11763715 3 17977688428319895686 11991303 11 17611187448792983284 12107183 9 18055928606374631569 12236239 1 17416419851189425449 12730499 353 18189617326935670969 12788726 201 17253146428997466264 13009979 54 17774164479047261746 13383661 66 17328862614061341667 1361 2 18193552504837265373 13692114 37 17765419238675318912 13757389 114 17477777783970765540 13911987 19 17974860767254285092 13955234 65 18341054120007038840 14904385 45 18190463757963586115 15250474 111 18059569256682431751 15705408 1 18337402565067197844 16989713 51 17695064393466655782 16993438 75 17396977337093252570 17138139 8 17270022171346692327 17492 89 18340200791503726245 19315958 150 18118701035675765355 19319366 153 18127684048903824252 20028762 73 18270955882034319012 20511986 3 17702941573581642285 20775438 99 18194100014578949223 20775530 9 18266741281565078690 21133410 171 17103924094983941739 21133410 32 16157417349060745290 21133410 38 17981345674651658867 22033318 11 17841747069957245169 23516275 137 17127933292843309206 23559900 14 18337097961258833461 23569914 152 17761176975329041743 255183 451 18272092630717549214 345986 75 17775284959016840697 34797466 226 16877943893162661789 3737641 26 18409453600473571325 44062 13 18122056499447975463 44280117 145 17547015131633741966 504843 32 17542787959709888100 5223283 242 18117261576848349725 6058803 2 18130519573792141377 613672 6 18048294679477621578 6669772 16 18267590294063654196 6673363 416 18053389804779301950 6700243 42 17340711621265612254 70251023 43 18410292480305349841 7970288 3 18197774401776018047 86090 222 17604162496734646779 > 618.2 13.47 6.33 1.59 21.31 1.47 0.16 7.2 -2.37 -15.47 -0.48 3.28 0.57 -0.71 > 1375.994 > 329.4 > 2 5 10 $$$$