11226829 -OEChem-04192403093D 67 70 0 1 0 0 0 0 0999 V2000 0.0095 -1.5631 1.8601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 0.4789 -2.4552 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -1.3557 2.8701 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 -1.5818 2.3395 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -2.7619 1.3156 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -1.7639 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4834 2.4572 1.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 2.4148 1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -0.2179 -0.1518 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 1.5144 -0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 1.4332 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 0.6776 -0.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3002 -0.2462 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -1.6176 0.0151 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3614 -1.6305 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 1.3026 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 0.1919 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -0.7937 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -0.3965 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 2.6944 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 0.9550 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 1.8624 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 2.1690 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 1.5664 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4098 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 3.3772 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 3.8214 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 1.1238 -2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 0.5735 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 1.5346 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -1.9982 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -1.7919 -2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 -0.4514 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 0.5096 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 -0.4835 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.9684 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -2.7624 -2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -1.5132 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 -3.3506 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 1.4611 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 0.0910 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 -0.2785 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 -2.4284 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -2.2128 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -2.0501 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 0.6177 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 1.6259 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 -2.6409 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 -1.8525 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 2.8403 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 2.9321 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 2.7259 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 3.7070 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 4.2646 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 4.5057 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.5293 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 4.4204 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 1.9876 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.8056 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 0.3323 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 0.5803 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 2.2864 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -1.3599 -3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9566 -1.2779 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 -3.4389 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -3.0626 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -4.1066 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 34 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 48 1 0 0 0 0 7 16 1 0 0 0 0 7 50 1 0 0 0 0 8 23 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 17 2 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 22 51 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 64 1 0 0 0 0 36 39 1 0 0 0 0 36 65 1 0 0 0 0 37 39 2 0 0 0 0 37 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 11226829 > 1 > 1 59 137 177 97 170 44 67 175 173 160 189 187 80 92 103 144 131 61 176 54 18 191 168 66 35 167 127 153 89 139 146 156 55 123 152 178 53 25 111 151 128 7 98 57 40 102 27 72 107 38 108 143 101 88 94 145 180 141 162 135 174 79 114 125 157 16 161 136 76 130 149 104 158 115 185 154 129 23 134 91 82 183 85 118 124 46 121 12 148 190 165 87 138 166 19 47 78 3 105 81 188 109 58 122 100 96 120 15 159 83 22 113 186 110 60 132 126 63 20 14 52 86 181 99 133 140 95 50 9 13 147 49 116 4 5 106 179 26 29 172 119 65 75 48 112 24 182 21 93 37 34 142 77 68 30 171 184 32 11 163 56 73 8 33 169 90 155 70 51 17 117 71 41 69 6 31 150 84 39 164 28 42 74 64 62 2 45 10 43 36 > 45 1 -0.18 10 -0.62 11 -0.48 12 0.37 14 0.28 15 0.37 16 0.28 17 0.41 18 -0.15 2 -0.19 20 0.2 21 0.12 22 0.16 23 0.57 24 -0.14 28 0.3 29 -0.15 3 -0.34 30 -0.15 31 0.18 32 -0.15 33 -0.14 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 1.16 39 -0.15 4 -0.34 48 0.4 49 0.15 5 -0.34 50 0.4 51 0.15 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.68 8 -0.57 9 -0.84 > 9 > 11 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 3 20 26 27 hydrophobe 3 9 10 17 cation 5 9 12 13 14 15 rings 6 10 17 18 19 21 22 rings 6 24 29 30 33 34 35 rings 6 25 31 32 36 37 39 rings > 39 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00AB4ECD00000001 > 153.6553 > 55.821 > 11007060 377 17917981798156199324 11488393 25 17415571904064202518 11578080 2 17130126836195071834 11828532 37 17172386617576343547 12128747 34 18260555485393704002 12156800 1 10103735454767891035 12422481 6 18342469157080482354 131258 38 17249497634973113747 13782708 43 18341335479673324686 13811026 1 18335421270772737919 15183329 4 18060698386531294422 16067689 68 16226868048083458920 21796203 349 18053415298412226809 23559900 14 18260263083709156981 23569914 152 8282883291786144984 23569943 247 16914827912655155926 3383291 50 18272644615867708094 392239 28 18271255988220340129 4258327 124 18114189678963106572 4403749 210 18340480085049150148 5171179 24 17627532444210144615 57527295 17 18196064692435315501 57527358 35 16588886709904810581 6009941 240 17530680996114777135 9896288 288 17843973550152865641 > 742.83 15.73 3.96 2.07 23.72 0.58 0.35 -1.09 4.04 -2.66 0 -2.79 -0.9 1.54 > 1604.338 > 412.5 > 2 5 10 $$$$