24792848 -OEChem-04242405533D 67 70 0 0 0 0 0 0 0999 V2000 -2.7598 2.9714 0.9926 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 2.4488 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -0.1817 -1.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 -2.8451 1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5552 -2.4554 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 -1.1532 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4882 -1.3845 0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 0.2204 -0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 0.5653 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 -2.0211 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5436 -0.0224 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 -2.5149 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 -0.5151 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -0.6821 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8257 -1.8567 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -0.2563 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7900 -0.7035 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 1.5546 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 1.8818 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 1.0960 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 1.3970 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 2.9741 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 2.4925 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 3.2789 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 1.6557 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 0.6242 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 1.5485 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 0.4996 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 -0.6912 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7050 0.6948 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9037 -1.6865 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6881 -1.4911 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5887 -0.3006 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1556 -2.9653 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3200 -2.1768 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 -2.8980 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -1.4933 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6039 0.6299 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 0.5922 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 -3.1692 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9647 -3.1201 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9171 -1.0371 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 0.3823 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -1.4938 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 0.1269 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8119 -2.4755 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2086 -2.4852 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -1.1050 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 0.5365 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8161 -1.0861 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7388 0.0074 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 -0.1645 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.4806 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 0.2553 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 3.6017 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 4.1436 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -0.1814 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 2.2784 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 -0.7879 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6379 1.6182 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1657 -0.0797 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -2.2180 3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 -3.9470 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -2.9495 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9543 -3.0499 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6801 -2.0557 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9902 -1.3234 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 18 2 0 0 0 0 3 26 2 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 53 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 57 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 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 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 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 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 24792848 > 1 > 3 22 125 112 51 103 82 145 130 101 46 15 96 11 113 68 147 42 124 142 110 83 104 89 45 33 107 114 126 63 138 43 52 19 141 80 81 60 144 16 73 86 49 117 92 70 62 146 133 69 1 128 134 100 71 84 129 135 38 56 87 65 115 118 127 98 108 32 79 64 116 109 35 119 75 54 131 88 41 50 95 24 140 8 97 53 121 36 18 10 61 12 99 136 40 27 2 120 23 132 14 139 77 30 31 25 111 13 137 143 28 47 76 57 74 5 105 122 9 78 91 123 20 4 37 34 85 59 67 72 48 17 90 55 58 26 94 39 93 66 7 44 21 102 29 6 106 > 43 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 16 0.3 18 0.54 19 0.09 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 0.1 24 -0.15 25 0.12 26 0.62 27 -0.18 28 0.03 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.28 35 0.28 4 -0.36 5 -0.36 53 0.37 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 -0.81 8 -0.73 9 -0.55 > 10.6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 1 9 donor 6 1 9 21 23 25 26 rings 6 19 20 21 22 23 24 rings 6 28 29 30 31 32 33 rings 6 6 7 10 11 12 13 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 017A4F1000000003 > 114.2281 > 60.92 > 10100884 174 18341891917718626326 10162869 55 17895198793186731676 10190206 1 13479129056260214973 10533779 47 15339127806442023438 10625338 86 12463575075545885879 10883706 17 18114189665576680762 11061554 47 8214133024841296342 11135609 99 18410014368530592734 11181472 205 9151175355751293516 11386260 185 16009039418943965116 11410812 94 17023178267610914844 11828042 206 18040992934453774165 12013929 94 18412266121774766714 12098696 120 9007059089301010040 12539765 74 7997973488074623560 12592606 108 18409445886548420238 13383668 90 17022901260027951671 13782708 43 18335704992233661097 14918687 75 18201433701796609950 16991971 28 18409165515420762824 17686467 74 18413666903857829336 2026 5 18410853274834541495 21095123 293 11383822780481960026 212700 22 18260547814714138090 21360443 89 18342733010449611330 21792938 703 18187090585291335792 22002106 203 18060128886541763239 23528940 14 18341890750500241734 23559900 14 17971188373902599913 23729398 52 18268151032431840528 25025965 108 18130213927056175231 2835820 33 18343021082870544176 3383291 50 18343866623617318015 3711267 37 12031781475135722490 406291 66 18413387635412217675 4169191 19 8718835275780127351 4173938 188 18413385424812440018 42767 23 17894907412807648234 437795 150 16878237466899267875 4461854 278 17703791427477168046 4760202 70 18261120669542054540 54039377 194 18411699885411709012 5718773 13 18411982455447207617 57303763 39 18060135484292063830 57676310 51 18411979144629894247 5937810 71 7925911487151575919 59682541 35 18060695071169612312 636775 8 18410580561585099542 6691757 9 15482378799252410285 6698420 124 13038890129060520132 9962374 69 18059848514902058349 > 680.73 38.87 3.71 1.39 71.8 0.62 0.27 -42.24 -4.57 -3.48 1.54 -3.26 -0.9 -0.94 > 1436.94 > 383.3 > 2 5 10 $$$$