44571449 -OEChem-04192412383D 66 71 0 0 0 0 0 0 0999 V2000 -5.4657 -0.6244 2.0992 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -0.8841 -0.4351 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6372 -0.9543 0.6487 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.5909 -0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 1.5891 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0491 1.2313 -0.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8984 3.5423 1.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -0.4403 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -4.2461 0.7264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -2.7102 0.5881 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1201 1.9476 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0733 2.1472 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8737 2.6266 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8269 2.8272 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 0.5849 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 4.1869 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 -0.6747 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 -1.9449 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -1.8207 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 -2.6892 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -2.1009 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -3.3008 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 -1.9525 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 -3.2261 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 -1.7100 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.0684 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -3.9050 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -0.4573 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 1.0982 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 1.0763 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 0.0468 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 1.6020 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7809 1.4953 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2359 1.4255 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7708 0.2449 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0536 2.5410 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1235 0.1797 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4062 2.4758 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9412 1.2954 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 2.7015 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 1.2531 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8014 1.5906 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6234 2.9091 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 3.1850 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3220 1.8625 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4011 2.0766 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5466 3.5339 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 1.2660 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0369 0.2787 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 4.7566 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3507 4.9027 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 3.4634 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -2.2927 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 -3.7305 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 -4.2032 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 0.2034 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -4.6928 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -1.2341 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 1.5174 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 2.4107 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 2.3726 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5123 0.6027 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1438 -0.6308 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6501 3.4677 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0430 3.3443 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9943 1.2444 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 37 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 56 1 0 0 0 0 9 24 1 0 0 0 0 9 27 2 0 0 0 0 10 25 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > 44571449 > 1.4 > 1 78 46 92 39 8 96 101 38 56 80 58 100 53 69 74 70 94 4 47 62 52 75 97 29 67 65 71 60 50 31 85 99 51 6 76 64 12 55 72 93 90 16 54 95 82 18 61 79 28 88 98 44 66 43 30 91 26 41 21 42 25 83 57 33 20 35 10 27 63 45 89 7 86 32 84 37 14 24 73 81 13 87 22 68 11 19 2 36 17 40 48 59 15 77 5 49 23 9 34 3 > 51 1 -0.18 10 -0.62 11 0.27 12 0.27 13 0.27 14 0.27 15 0.45 16 0.27 17 -0.04 18 -0.15 19 0.14 2 -0.08 20 -0.15 21 0.04 22 -0.15 23 0.04 24 0.26 25 0.41 26 0.1 27 0.47 28 -0.15 29 -0.15 3 -0.19 30 0.08 31 0.18 32 -0.15 33 0.42 34 -0.14 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.28 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 8 -0.6 9 -0.57 > 9.2 > 13 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 3 8 10 25 cation 3 9 10 27 cation 5 2 21 22 23 24 rings 5 4 17 18 19 20 rings 6 26 28 29 30 31 32 rings 6 34 35 36 37 38 39 rings 6 6 7 11 12 13 14 rings 6 9 10 23 24 25 27 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02A81B3900000001 > 97.5985 > 66.174 > 10055352 69 18411983581218970279 10209105 3 9871477503763853212 10280341 67 18339919416197798552 10533779 1 18201432641320093912 10533779 47 9655281671330608917 10930396 42 16515684447042899917 11146346 40 17275381040992659848 11409948 8 18260557753631672195 11607047 74 18338796694441070234 11621639 148 18186805811716775405 11828042 107 17772457144566966632 11828042 226 18343864433178365273 12013929 94 18410015439048672039 12559415 193 9799700299120616635 131240 100 18411704305418645443 13383668 254 18130521747556601569 13947947 74 18343585127218323648 14040221 310 18337389457428681763 14142895 15 18335704906260462599 14359421 15 11743573063800606196 15145343 36 18342459262024874823 15145344 44 18201157654820681664 15664458 2 18335140924808587266 15840311 113 18261680281535896710 15890870 6 18408044022498499180 20105231 36 13758065278435233989 21033648 29 18186803600167235926 21102433 48 10737585929754388713 21362267 2 18339347600588762669 23729417 116 17908144622780725519 25269216 80 17131261484475816183 3146122 72 18131345349942664440 3918712 181 18410570695844910256 4112364 45 18041266696391264210 4403749 210 18334020522902988171 45270241 37 18200314312337956726 54583773 228 18410296913481674167 59521506 201 18058436786172816416 6201320 215 12901534725683132639 > 764.4 42.74 4.95 1.34 34.95 1.04 0.4 -49.84 -1.3 -11.82 1.73 -1.52 -0.67 5.97 > 1655.179 > 425.1 > 2 5 10 $$$$