69897113 -OEChem-04182414303D 51 54 0 1 0 0 0 0 0999 V2000 -5.5775 -2.3678 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 3.3710 0.1845 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6127 2.7521 -1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -1.9711 -0.5595 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5124 -0.0424 0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -2.1552 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 2.7043 -0.6876 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1232 -0.8788 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -2.8803 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 0.1460 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -2.7004 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -2.2431 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 -0.4915 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -1.8103 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -1.9185 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 0.3708 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -1.3586 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 0.5306 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.1030 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 1.4500 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -0.2563 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -1.6737 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 1.8625 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7424 0.9143 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 2.2614 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 0.2789 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 1.9935 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 2.3997 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 1.6099 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.3413 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -1.2612 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -3.8093 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 -3.1653 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 0.8513 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.7220 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -3.3558 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -3.3383 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -1.3542 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -2.9550 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -2.2855 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -1.1766 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -2.8188 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 0.5194 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 -0.7305 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 1.6715 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7245 0.7065 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 3.1012 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -0.3191 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4092 2.6253 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 3.4351 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 2.0329 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 17 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 69897113 > 0.8 > 1 84 13 32 115 116 126 99 28 76 36 12 64 152 161 52 39 58 27 51 125 105 140 127 129 117 57 44 71 122 136 118 72 55 48 88 35 164 158 47 89 91 56 162 159 23 34 108 132 110 54 113 92 119 147 65 145 81 123 60 100 94 33 163 156 93 26 157 17 144 62 38 112 6 68 2 85 146 87 18 107 102 97 137 25 155 63 73 151 95 131 20 90 134 101 24 21 80 111 83 69 128 78 86 61 109 70 37 5 31 130 139 40 148 160 142 66 143 50 98 149 46 153 59 4 41 82 42 154 8 22 43 106 10 7 74 96 11 133 19 138 3 9 121 49 150 14 124 15 16 120 141 75 30 53 45 135 104 114 67 103 79 77 29 > 38 1 -0.57 10 0.14 11 0.41 13 -0.17 14 -0.29 15 0.06 16 0.03 17 0.44 18 0.1 19 -0.15 2 -0.52 20 -0.15 21 0.09 22 0.69 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 4 -0.81 40 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.66 7 0.91 8 0.27 9 0.27 > 6.8 > 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 16 19 20 24 25 27 rings 6 18 21 23 26 28 29 rings 6 4 8 10 11 13 14 rings 6 5 6 17 18 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 042A8B9900000001 > 84.1999 > 55.962 > 10 15 18408042926791325874 10256941 240 16882707840058529156 10369192 42 17489597791530031303 10554248 39 16271938103953943654 10835480 77 18341048532270274273 10930396 42 17675923201717335449 10939801 23 18190182480972576580 11409948 8 18335433362023425473 11991303 11 17060333050457342134 12596602 18 17821442461229547154 12633257 1 16443069434732355910 13402501 40 18413670209985400553 13911987 19 17346881139432319603 14394314 77 18341619149163182905 14395042 24 18041575723804139787 14739800 52 18189327987731462491 14840074 17 16200432463930602721 14951699 99 18334859420452023398 15274700 208 17130688648441602896 15419008 145 18261098644691226264 15961568 22 18408324375850500765 21033648 29 18335991916854184854 21307412 95 9799402296882689801 21315764 268 18263923246110911694 21859007 373 18411704253810460094 22956985 138 17033333671023385043 23559900 14 18119552954516940999 2838139 119 18201432623601588878 3627633 1 17479446190045911222 397638 26 18272356599955797866 44249763 50 17916854842156991178 504843 32 17060052718242547582 5104073 3 18261112928739992714 5219985 13 18343581867638910910 57307002 19 18114175277805874757 58902169 19 13686306807363110672 9981440 41 18114473279716533163 > 559.27 21.15 3.81 1.17 18.21 0.45 -0.18 13.13 5.72 -1.72 -0.33 0.08 0.11 3.3 > 1211.171 > 304.1 > 2 5 10 $$$$