60158796 -OEChem-04252411123D 60 63 0 1 0 0 0 0 0999 V2000 -3.9071 1.4627 -0.4156 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -4.0422 0.6876 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 2.1362 0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 0.8369 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 0.1024 2.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -0.5510 2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 0.3288 -0.2040 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8585 2.7959 -0.4249 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3817 2.0269 -0.7002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 3.2184 0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 2.5447 0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 0.6162 0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0998 2.0868 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 2.6195 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 3.5092 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 -0.5733 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 3.7659 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -0.0160 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -2.0210 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 3.1112 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 2.3535 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -2.7714 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 -2.6140 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -4.1149 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 -3.9574 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 1.2296 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -0.4635 4.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -4.7078 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -0.1811 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 -0.4366 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 -1.2299 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -1.7409 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -2.5342 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -2.7897 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 0.0912 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 2.6140 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 2.0956 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 2.0668 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 3.2535 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 4.2197 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 4.1134 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -0.4087 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -0.3277 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 4.3645 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 4.4792 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 2.0331 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -2.3244 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 -2.0415 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3777 1.7380 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 1.2310 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -4.6993 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 -4.4192 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -0.3034 4.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -1.5395 4.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 0.0334 4.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -5.7538 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 0.3696 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -1.0443 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -1.9405 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 -3.3509 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 34 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 M END > 60158796 > 1.6 > 1 30 81 34 71 54 36 49 12 15 89 53 83 3 79 60 48 43 35 11 16 67 51 80 85 87 86 9 84 65 59 18 40 58 5 52 55 41 88 91 70 72 77 61 69 27 44 68 46 25 31 62 8 39 24 73 74 26 10 78 90 14 28 42 57 50 21 76 82 38 7 17 29 37 56 4 33 23 13 47 20 2 45 63 6 64 22 32 19 75 66 > 44 1 1.33 10 -0.23 11 -0.42 12 0.42 13 0.27 14 0.11 15 0.27 16 0.5 17 0.45 18 0.66 19 -0.14 2 -0.19 20 0.05 21 -0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.4 27 0.28 28 -0.15 29 -0.14 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 4 -0.65 46 0.15 47 0.15 48 0.15 5 -0.43 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.81 9 0.31 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 5 9 10 11 20 21 rings 6 19 22 23 24 25 28 rings 6 29 30 31 32 33 34 rings 7 1 7 8 12 13 14 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F34C00000001 > 76.0629 > 40.617 > 10254770 206 17974551517161635362 10764073 3 17682721391622598345 10928967 22 18266482986938178422 13165053 137 17038097326081930571 15219648 89 16979041899925804171 15320467 1 17905885134695102470 17909252 39 17762329615254128833 19958102 18 18337092558659273005 20764821 26 18408328787177357798 20775530 9 18056480783869027238 21703447 108 18054499472685297604 3383291 50 18195243317296499583 345986 75 17056981859243036139 354706 35 17392482499541576556 4394409 98 17756678876647668903 463206 1 18411138035044040988 469060 322 17905335378469413137 5309563 4 17835242620426967054 9981440 41 17832429692037034863 > 647.9 10.93 6.52 2.22 10.27 3.12 -2.84 6.17 2.52 -2.03 1.65 -1.08 0.11 -0.95 > 1365.013 > 366.6 > 2 5 10 $$$$