53698854 -OEChem-05032421003D 46 46 0 1 0 0 0 0 0999 V2000 -0.2990 -1.3242 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -2.6531 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 0.8222 -1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -1.1881 -2.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -1.4082 -0.3276 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9160 -0.9351 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -1.9763 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 0.3805 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -2.4436 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -2.4396 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 1.5532 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 2.4285 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -1.5725 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 2.2989 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 3.5835 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -0.3333 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.3634 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.1316 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 1.5252 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 1.2934 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 1.9901 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -0.0966 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -0.5561 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -0.8077 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -1.7212 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -1.2004 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -2.8167 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 0.2480 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 0.5859 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -2.0514 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -2.7007 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 -3.3633 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -2.8189 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -3.2439 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 1.7034 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 2.9914 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 2.5562 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 1.2930 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 3.4684 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 3.6528 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 4.5262 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 -0.4014 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 2.0776 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 1.6556 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 2.8943 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.5026 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 46 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 53698854 > 1 > 1 84 160 194 127 115 187 108 66 93 158 62 163 95 169 14 192 90 100 208 151 168 71 162 113 155 136 4 15 32 42 11 200 139 186 49 60 188 112 61 140 202 191 176 73 180 53 6 8 128 77 102 105 165 122 161 134 45 184 209 80 144 106 16 82 83 35 199 28 10 81 56 138 103 178 183 117 126 142 109 157 3 64 132 51 201 212 37 74 154 172 89 213 33 78 182 156 69 145 211 94 210 120 40 143 75 147 153 44 185 206 130 159 31 166 203 2 72 141 118 123 114 135 205 96 67 111 54 59 101 110 26 25 20 30 104 167 171 91 13 129 5 12 99 55 146 133 7 164 207 39 41 116 121 34 197 29 9 27 36 65 175 19 97 46 57 177 38 137 174 125 52 119 149 179 193 170 150 88 92 70 198 85 214 196 131 24 23 181 58 190 47 63 107 148 76 50 98 43 68 152 21 173 48 87 86 204 195 189 124 22 79 18 17 > 24 1 -0.43 10 0.28 11 -0.29 12 -0.28 13 0.63 14 0.14 15 0.14 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.63 3 -0.65 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 8 0.14 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 12 14 15 hydrophobe 3 3 4 22 anion 5 5 6 7 8 11 hydrophobe 6 16 17 18 19 20 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0333612600000001 > 51.8387 > 40.661 > 10165383 225 17969236559203305846 11221954 11 18264771133079940440 11615756 256 18263084477900829664 12633257 1 18260257556270019200 12788726 201 17691133634785253990 128993 33 18266171919357450840 13402501 40 18334295331952746184 14866123 147 14802891195886338603 151778 21 18262531406267135752 18219364 16 18187075135687283656 18981168 100 18261656151760313059 19930381 70 18263926536266759795 20567600 299 18059852879079610328 20645476 183 17203319005573087455 21041028 32 17399224262329988130 21475661 188 18336545993568696373 23227448 37 18411702097314864291 238 59 18053076687506338308 35225 105 17479475863551925940 3524813 1 18114185181451091774 4409770 3 13598254230427632463 474 4 18412818097153128616 6287921 2 17971486331855990916 > 429.27 7.63 3.65 1.78 0.34 1.15 0.54 3.06 -1.19 -2.34 -0.54 0.57 -0.26 0.85 > 868.205 > 250.7 > 2 5 10 $$$$