69289215 -OEChem-05122423213D 70 74 0 0 0 0 0 0 0999 V2000 1.0625 6.5875 -1.4017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 4.1584 0.2090 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -4.1980 -0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -2.5661 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 1.5290 1.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 -2.5540 1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 1.0213 0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -1.8918 -0.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.8052 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 0.2527 2.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -1.5909 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -0.3202 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -1.4479 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 0.9439 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 -0.1460 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 2.2581 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 2.3236 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 3.4547 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 -3.1894 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -3.3292 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -3.9875 -1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -3.1184 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -2.0398 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -3.8539 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -0.5539 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -2.7312 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 0.1501 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 1.4549 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -2.1784 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 2.6002 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -0.6805 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 2.6394 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 0.0075 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.0239 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 3.9661 -2.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 4.8904 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 1.4000 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 1.4163 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 2.1044 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 -2.4313 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 -0.2556 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 -0.3668 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -2.3002 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 -1.4618 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 1.7724 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 0.9817 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -0.1793 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 -0.1333 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 2.3038 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -1.1200 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 2.0979 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 1.6525 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 3.3309 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 3.3744 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 3.5997 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 4.3810 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -4.5080 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -2.4176 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -2.2409 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -4.2567 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -0.2344 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -2.6120 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -2.5958 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 1.7700 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -0.5296 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -0.4928 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 4.2228 -3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 1.9360 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9939 1.9649 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 3.1886 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 30 1 0 0 0 0 2 36 1 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 26 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 50 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 33 65 1 0 0 0 0 34 38 2 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 69289215 > 1.2 > 6 154 169 124 76 163 184 121 234 70 112 204 119 225 160 88 110 209 230 198 174 41 30 191 143 29 58 203 159 173 218 93 181 116 31 155 185 63 193 107 131 98 215 156 216 134 55 220 205 115 122 196 149 7 168 176 147 95 189 167 161 157 61 207 145 171 43 105 180 135 148 75 232 183 79 78 38 73 195 85 214 182 17 57 172 146 235 175 45 53 199 90 211 87 13 138 177 114 128 64 150 202 139 206 109 74 141 89 158 25 213 120 100 231 188 222 67 82 219 127 132 80 81 37 187 106 111 96 83 72 210 52 236 36 162 118 224 151 16 144 186 140 86 92 227 133 223 84 212 49 179 178 15 217 117 32 229 164 129 153 60 170 226 190 9 233 50 208 201 125 126 130 197 91 5 71 42 48 113 103 65 101 35 34 27 26 221 47 94 10 59 108 102 68 200 77 152 21 3 20 51 97 165 62 137 228 166 46 54 23 56 142 194 136 2 123 192 66 39 44 104 14 8 99 19 1 28 69 33 18 12 40 22 4 24 11 > 46 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.24 23 0.44 24 -0.15 25 0.11 26 0.81 27 -0.15 28 0.14 29 0.42 3 -0.57 30 0.04 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.16 37 -0.15 38 -0.15 39 -0.15 4 -0.43 5 -0.02 50 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.73 9 0.05 > 12.2 > 12 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 5 2 30 32 35 36 rings 5 5 10 25 27 28 rings 5 9 20 21 22 24 rings 6 31 33 34 37 38 39 rings 6 7 11 12 13 14 15 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042144FF00000006 > 58.6932 > 60.897 > 10439779 11 18338792411502984141 10581848 31 18122905592797217332 11513181 2 17561081367431355071 11765517 15 17696791820042619545 12128747 34 17487607744361827376 12422481 6 18189055304531213402 1361 2 18336263548224711048 14294032 229 18337663145349642504 14295345 954 18410294684388736657 144659 178 18124873714189349120 14790565 3 18271526399060875747 14840074 17 18337118851715750848 15001296 14 18197771309356587619 15210252 30 18048024466553507242 15297060 5 17846224323801670354 15975801 100 17902535709255565430 17818456 19 18053662761252697969 20775438 99 16607694577278106876 21792965 270 18193578679022088593 3493558 16 18271804678523896016 350125 39 18198899396098778199 4173938 77 18188788265625926620 5047190 48 18124033433997258913 50677037 204 18339915000285706968 550186 83 18043224973332913376 56611832 218 17398108254202976493 > 764.92 11.07 7.9 1.97 1.4 6.59 0.19 1.08 2.81 0.81 -4.56 -0.71 0.84 -2.45 > 1625.332 > 430.5 > 2 5 10 $$$$