60187071 -OEChem-04252423043D 76 81 0 1 0 0 0 0 0999 V2000 -2.2797 -4.0024 -1.1294 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 4.7541 -2.3793 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 2.8491 3.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -5.3678 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 -3.6795 -2.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 1.7084 0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 -1.7611 -1.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -0.7525 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 1.2985 1.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 -3.0188 -0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 0.9374 0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 3.4976 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -1.0336 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -2.5045 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -0.9461 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -0.1500 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -0.5120 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 0.7359 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 1.7564 1.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5077 -3.1182 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -1.6081 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 -1.0588 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -0.1367 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 1.9907 2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 2.1472 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -2.2345 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -0.3444 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 -3.3599 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -2.4552 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -1.5244 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -2.2970 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 -3.9154 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 4.4773 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 -1.7894 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 -3.4081 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 -2.3449 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 4.1268 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 5.7921 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5063 -0.7688 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 5.0908 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 6.7563 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 6.4057 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 -0.2322 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -2.5762 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -3.1312 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -1.4365 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 0.0995 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -0.3581 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -0.3902 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 2.6840 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -2.6086 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -4.1696 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -1.5819 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.0476 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 1.7682 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 1.0579 3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 2.4871 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 -2.9726 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 0.4248 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -3.3654 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 3.8326 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 2.9894 4.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -1.8939 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -4.7427 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 -3.8402 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1737 -1.9538 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 3.1191 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 6.0784 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4704 -1.1225 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6145 -0.6523 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 0.1818 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 7.7799 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 7.1560 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 0.1983 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -0.9808 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 0.5854 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 40 1 0 0 0 0 3 24 1 0 0 0 0 3 62 1 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 39 1 0 0 0 0 8 34 1 0 0 0 0 8 43 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 11 55 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 34 2 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 41 2 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 60187071 > 1.2 > 1 72 87 17 73 60 76 32 86 27 20 41 42 8 43 79 61 67 84 74 28 50 88 77 23 90 95 46 62 82 78 93 36 80 53 2 54 31 10 81 44 70 19 7 83 94 35 85 30 33 96 58 12 16 47 26 65 6 56 11 22 9 52 3 14 34 59 4 45 51 89 39 25 15 68 69 48 21 75 71 24 29 64 49 55 40 91 13 92 63 66 38 5 57 18 37 > 54 1 1.45 10 -0.85 11 0.03 12 -0.55 13 0.18 16 0.3 17 -0.18 18 -0.33 19 0.48 2 -0.19 20 0.36 21 0.36 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.65 40 0.19 41 -0.15 42 -0.15 43 0.28 5 -0.65 55 0.27 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.36 72 0.15 73 0.15 8 -0.36 9 -0.66 > 9.6 > 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 17 18 22 23 rings 6 10 13 14 15 20 21 rings 6 22 23 26 27 29 30 rings 6 28 31 32 34 35 36 rings 6 33 37 38 40 41 42 rings 6 9 13 16 17 18 19 rings > 43 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039661BF00000001 > 122.3808 > 81.395 > 10010297 198 17473832105306519599 10290309 65 17691418411969069969 10985338 1 16812909686949993337 11093857 5 18195792003886201456 11297750 10 18343582967340235168 11607047 403 16533718949983934843 11991303 11 18119256060627943614 12788726 201 18335137570818683322 13690498 29 18412834577575737102 14675019 173 18264501735651545187 15081414 286 18122909995006242682 15198563 99 18409455768951976069 15664458 14 17911522000362140845 15775530 1 17986647412097860912 16087824 20 18340776944946186529 16993438 75 18192155897562998857 23576562 1 18195800989701284439 24771750 20 16892590723210209444 25223398 141 18335701577080559508 3103668 31 18409731725022103637 4058900 60 17473543551622584813 46939830 39 18269004239899218537 504843 32 18121504544632054036 > 826.36 13.98 9.97 2.12 18.92 18.89 0.75 -13.62 -4.09 -13.8 -4.18 -0.34 0.71 4.83 > 1793.861 > 457.8 > 2 5 10 $$$$