68874127 -OEChem-05072412123D 75 79 0 0 0 0 0 0 0999 V2000 -2.3754 0.8301 2.5159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 -3.6783 0.5102 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2963 3.7264 -1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -3.1883 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.8757 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -1.8810 -0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -6.0620 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 2.9978 0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -4.3618 1.3984 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 2.2858 1.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 4.2255 -0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 4.2604 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 -4.0558 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 -5.2573 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -2.8014 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -5.1693 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 -3.1236 -2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 2.1900 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 0.1199 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -4.8840 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.8055 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 2.9013 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 -1.3005 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 2.9346 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 0.8132 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 2.1900 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -3.2029 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -3.8313 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -2.2371 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -4.1209 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 2.4589 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -3.4726 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 1.6601 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 3.4311 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 2.8054 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 4.8330 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.8334 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 3.6042 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 2.8180 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9675 2.3749 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 3.2742 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 1.0639 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3182 2.8624 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6130 0.6522 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 1.5513 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 -4.7642 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 -4.5436 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -5.8928 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 -5.6759 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4185 -2.3061 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -2.0892 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -4.7148 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -6.1741 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -3.5941 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8188 -3.8030 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 -2.2080 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 -3.3669 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 0.2718 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1774 0.3134 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 2.7095 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -2.8095 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8824 -2.0678 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 1.4733 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -5.1578 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -4.4353 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 0.9020 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 4.0649 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 5.8998 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 4.3713 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 3.7652 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 2.0641 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 4.2990 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 0.3551 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -0.3659 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6688 1.2313 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 43 1 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 20 2 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 57 1 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 10 63 1 0 0 0 0 11 22 1 0 0 0 0 11 36 2 0 0 0 0 12 24 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 21 58 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 30 2 3 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 29 62 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 65 1 0 0 0 0 33 37 1 0 0 0 0 33 66 1 0 0 0 0 34 38 2 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 72 1 0 0 0 0 42 44 2 0 0 0 0 42 73 1 0 0 0 0 43 45 2 0 0 0 0 44 45 1 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 M END > 68874127 > 1.4 > 1 23 103 158 32 152 137 198 179 63 102 196 94 75 168 160 79 108 182 140 100 39 169 136 174 56 13 72 38 74 126 148 181 98 178 109 101 83 78 18 93 131 91 125 99 162 87 157 53 121 85 57 66 76 3 65 118 68 81 180 54 185 47 119 8 122 73 41 34 189 6 51 142 71 35 61 191 115 153 55 116 111 184 117 128 133 186 159 129 97 26 145 60 161 2 135 36 134 107 138 46 163 44 86 28 11 48 43 177 164 155 31 82 50 58 27 172 170 96 175 139 194 40 201 123 197 141 124 110 188 67 92 80 37 132 144 84 165 24 10 89 176 64 114 130 104 171 151 59 156 146 4 149 199 49 17 52 5 62 154 42 143 195 90 166 127 70 105 15 95 12 16 190 30 112 173 200 147 7 113 45 183 14 106 193 187 20 88 9 192 150 29 21 120 33 19 25 22 167 69 77 > 59 1 -0.18 10 -0.6 11 -0.62 12 -0.62 13 0.11 14 0.11 16 0.3 19 0.05 2 1.09 20 0.62 21 -0.15 22 0.31 23 0.09 24 0.41 25 -0.15 26 -0.15 27 0.09 28 -0.14 29 -0.15 3 -0.19 30 -0.11 31 0.1 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.47 37 0.18 38 -0.15 39 0.42 4 -0.65 40 -0.14 41 -0.15 42 -0.15 43 0.19 44 -0.15 45 -0.15 5 -0.65 57 0.37 58 0.15 59 0.15 6 -0.28 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.36 9 -0.73 > 14 > 15 1 10 donor 1 17 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 10 12 24 cation 3 11 12 36 cation 5 6 23 27 29 32 rings 6 11 12 18 22 24 36 rings 6 18 19 21 22 25 26 rings 6 31 33 34 35 37 38 rings 6 40 41 42 43 44 45 rings > 45 > 0 > 0 > 0 > 1 > 0 > 1 > 6 > 041AEF8F00000001 > 115.526 > 76.313 > 10462674 296 16826151036389932419 10771551 21 18122065299435395451 11204353 107 18411421700533668255 117089 54 17907295808588078415 12173638 102 17749942255384042805 13379418 839 18273216408889624305 14017578 170 18057614355442951067 14017579 90 17829336035488969908 14068700 686 18051130594875035852 15160630 1 18412549778658492401 15219648 78 18043792227070801829 15320467 1 18123208826716332506 15351339 4 18410563016137936459 15538507 32 18195248819893755151 15927050 60 18411971482623281591 19301676 85 18196380225263226439 437795 96 17690562305113332802 9831232 110 18193828250417533605 > 875.25 19.86 10.6 1.77 12.79 10.6 0.43 -13.67 -13.11 0.16 1.9 0.84 0.61 3.26 > 1874.879 > 490.1 > 2 5 10 $$$$