71453502 -OEChem-04232405583D 57 60 0 0 0 0 0 0 0999 V2000 -3.5653 0.4035 -0.6461 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0198 0.8948 2.3389 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.6003 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -3.3246 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 0.6790 -0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.1069 -1.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -2.3027 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4064 1.9034 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1784 -0.5406 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9326 1.9369 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5532 -1.0224 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6365 1.0483 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7455 -0.4167 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 0.8319 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -0.0357 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -0.6998 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -0.4427 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -1.4671 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -1.2302 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 0.8213 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 0.0315 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.0560 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 -1.0052 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -2.2874 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 -0.9856 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 0.1747 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6770 1.0741 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2125 0.3752 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5233 2.1740 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0590 1.4751 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2144 2.3745 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1186 2.1081 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 2.7474 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4885 -1.3614 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -0.4150 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2476 1.6952 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2514 2.9714 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -2.1122 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -0.8509 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1338 1.1268 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6534 1.4283 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6332 -0.5497 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9411 -1.0017 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 0.6127 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 1.8703 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 0.2657 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 -1.0968 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.7964 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -2.4597 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 1.6594 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 2.0545 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -3.1957 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 -1.8653 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1025 -0.3173 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6440 2.8742 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5971 1.6312 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8733 3.2309 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 48 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 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 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 71453502 > 1 > 1 102 73 80 22 27 46 83 26 40 81 100 67 52 84 21 59 94 63 93 57 82 54 99 74 56 35 91 62 23 97 15 53 51 71 64 96 78 19 32 13 37 48 34 8 101 42 41 92 104 9 86 106 55 47 58 43 61 75 85 88 70 107 76 69 36 30 87 28 95 68 25 3 103 72 5 105 16 6 18 90 39 17 20 89 29 24 4 77 33 79 65 11 38 50 2 98 49 44 31 60 45 7 66 14 10 12 > 37 1 -0.2 14 0.27 15 0.3 16 0.54 17 0.09 18 -0.15 19 0.12 2 -0.19 20 -0.15 21 0.1 22 -0.15 23 0.12 24 0.62 25 -0.18 26 0.03 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 48 0.37 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.55 8 0.27 9 0.27 > 7.8 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 6 1 7 19 21 23 24 rings 6 17 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 7 5 8 9 10 11 12 13 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 04424B3E00000001 > 81.1283 > 45.689 > 10 15 17967532350798447669 10076449 9 10809344434119879878 10162869 55 12967125022227000954 10533779 1 18116992179895539117 10835480 77 18273500078188089758 11135609 127 10879695617395271122 11135926 11 17749381572641063991 11315181 36 17918276463689470023 11456790 92 17967537891312138408 11477941 20 15697996302809873945 11578821 258 18270398438324897448 11607047 191 16153704260435039585 11973863 73 17168136832612921674 12013929 2 18412826859719881814 12089408 11 18040434426017703686 12104220 1 18413388718557022285 12522641 33 18060139822035265206 13553643 46 18408319982527218700 13947934 56 18187926222872022527 14142895 15 9871461033566541106 14394314 77 18187643622064734498 14444916 359 13912323482077394480 15247644 1 14345799362134602081 15461852 350 17417805171773824359 15554971 5 18336545014500217438 17093844 174 18410578418280744547 17324776 126 15507483033821878219 1754908 1 14707211049897131924 1754911 235 12247682664427605472 1818759 1 13551189970798751704 18365409 1 11239701007989728140 19315958 150 18343025454066603151 21130935 74 18336265747480309202 21150785 3 12247678270802694398 21267235 1 9799691506604857487 21927370 108 14418128504804462742 23576562 1 16271348837897629329 24771293 8 18343868805439553429 4169191 19 18343021065142120171 44280117 145 18198901611652875086 45377200 153 9006762194770287109 504579 68 12679458686074781540 54039377 194 9223223049610250273 6328613 192 18411704283806502873 636775 72 18272091582835615217 636775 8 8142089779803118768 6673363 416 9655577426916121514 6691757 9 18272938237254459875 99344 41 18410292523587832366 9953998 17 18259984885564775927 9995097 26 8934998179342568820 > 607.86 34.58 2.38 1.13 48.91 0.68 -0.25 -18.69 -7.61 -2.88 -0.42 -1.2 -0.36 0.08 > 1287.578 > 340 > 2 5 10 $$$$