60129682 -OEChem-04192417053D 66 69 0 1 0 0 0 0 0999 V2000 -4.0364 -0.6560 -1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 2.2378 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -1.7154 0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 -2.7619 -2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -3.5772 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 -0.4028 2.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -3.9053 1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 0.9816 -1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.9296 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 3.2516 -0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 0.1094 3.7969 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 2.3689 0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 0.8426 -1.3268 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8540 -0.5640 -1.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0379 1.8718 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6973 0.8949 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.2274 -1.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9628 1.6100 1.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9057 0.1165 1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4058 -0.7875 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -1.5268 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -1.7213 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -0.1305 -1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -2.4067 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -0.9447 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 -2.0729 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 -0.0941 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 4.1902 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 3.4993 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -0.6025 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -2.8058 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 -1.3501 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -2.4486 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 0.5446 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 1.3124 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 2.7854 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 3.1547 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 1.0488 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.7248 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 0.8152 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 1.8666 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 -0.1304 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 2.0807 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 -0.1937 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 0.9331 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 -0.4869 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -1.5432 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 2.1435 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 5.2196 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 4.1830 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 4.0193 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 4.5689 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 3.1918 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 3.0194 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -3.6722 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 0.0032 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 0.3564 3.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 -1.1122 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -3.0236 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 -4.2686 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 3.8325 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 2.1927 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 2.6919 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 3.1127 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 2.7755 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 4.1911 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 47 1 0 0 0 0 2 18 1 0 0 0 0 2 48 1 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 24 1 0 0 0 0 5 55 1 0 0 0 0 6 27 2 0 0 0 0 7 31 1 0 0 0 0 7 60 1 0 0 0 0 8 34 2 0 0 0 0 9 35 2 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 27 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 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 38 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 60129682 > 1 > 1 17 98 60 81 57 27 43 96 102 46 39 75 48 20 12 33 73 35 86 90 18 8 112 61 63 79 42 111 100 11 52 36 51 83 44 24 93 76 74 19 104 64 101 58 40 47 34 65 7 91 105 55 66 72 31 107 16 97 49 28 9 23 21 32 69 77 109 38 78 29 82 10 95 3 99 59 13 84 70 25 50 45 2 53 15 68 108 26 6 67 106 5 22 62 4 41 37 92 103 94 89 85 110 14 88 71 54 56 87 80 30 > 43 1 -0.68 10 -0.81 11 -0.8 12 -0.66 14 0.4 15 0.27 17 0.14 18 0.28 19 0.12 2 -0.68 20 0.45 21 -0.12 22 0.49 23 0.14 24 0.05 25 -0.14 26 0.03 27 0.57 28 0.27 29 0.27 3 -0.57 30 0.09 31 0.08 32 -0.15 33 -0.15 34 0.48 35 0.63 36 0.3 37 0.3 4 -0.57 47 0.4 48 0.4 5 -0.53 55 0.45 56 0.37 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.45 7 -0.53 8 -0.57 9 -0.57 > 6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 19 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 13 14 15 18 19 20 rings 6 13 14 16 17 21 22 rings 6 17 21 23 24 25 26 rings 6 25 26 30 31 32 33 rings > 37 > 3 > 3 > 0 > 0 > 0 > 1 > 1000 > 0395819200000001 > 116.3855 > 91.52 > 11007060 377 18266737064714640288 11582403 64 17248064538078615805 12788726 201 18200292403994525623 12892183 10 18041571255735586711 13140716 1 18117832205765212094 13224815 77 18187650171747488406 13583140 156 18262805038358575456 14114206 34 16702017548034680177 14739800 52 18127665293372161520 14840074 17 18339657736208221461 14950920 106 17749390313120427954 14955137 171 18049163259884523130 16067690 210 16200162001419078968 16112460 7 17841715411590405640 17974551 9 17752772324813910561 18603816 31 12758242023174241912 19304152 47 18260267482066917372 20764821 26 18199731583949276248 20775530 9 15000554236737874547 21987440 362 13608640320754600762 22122407 14 18267862787667773081 23559900 14 17842552938517574022 3552219 110 17773878774219282879 376196 1 17612857220149971477 392239 28 18264772228164868474 460360 51 18337111151282514190 469060 322 18116434932628719355 50150288 127 16119416268267177456 5081480 168 17057550049319939660 5104073 3 18041554724975949546 6004065 56 17897463894140002467 6086070 43 18053651491654308654 9981440 41 18188198828381746125 > 693.68 10.97 4.61 2.58 10.38 1.5 1.49 6.81 3.75 0.46 0.27 -2.92 0.06 0.68 > 1514.102 > 371.7 > 2 5 10 $$$$