6433896 -OEChem-10171908103D 51 52 0 1 0 0 0 0 0999 V2000 -0.3028 -0.2262 0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -2.0686 0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -2.0334 -1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 0.8091 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.3245 0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9367 0.0589 -0.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2307 2.1881 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.6244 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -0.0614 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.8730 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 0.0965 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -1.0414 0.9419 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5082 0.3651 -2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 0.0223 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -2.0390 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -0.1849 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -0.4520 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -1.5570 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 0.8500 2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 0.1454 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 0.7152 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9114 1.9865 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 2.9998 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -1.2455 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 0.5802 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 2.9304 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.3753 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 2.3859 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.4251 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 0.9969 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.1798 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.0008 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 -1.5493 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 1.3215 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -0.4266 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 0.4113 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 -0.7792 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 0.9679 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.1742 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -3.0490 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -2.0414 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 0.3914 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 1.3375 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 1.6246 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 0.8821 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7069 -0.6405 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 0.0495 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 2.3121 -2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 3.7880 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 2.6115 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 3.4637 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 6433896 > 0.8 > 1 222 215 136 110 159 117 73 186 217 225 91 200 54 18 227 230 139 196 176 49 144 185 210 100 64 43 204 189 201 138 150 36 94 129 81 50 158 192 121 23 203 216 152 218 22 221 167 193 143 75 21 236 2 153 70 194 229 179 223 128 155 85 184 109 92 197 113 34 213 187 211 45 103 233 93 11 10 53 231 212 191 107 84 99 166 172 123 190 199 132 82 62 198 171 19 118 161 80 51 224 195 96 178 140 60 111 177 83 146 5 234 89 28 207 164 95 226 135 20 31 182 68 160 114 16 58 209 26 112 142 116 98 180 86 39 148 88 130 29 71 219 42 157 145 79 206 9 72 57 154 37 13 124 170 115 156 77 237 214 15 163 76 232 120 126 52 61 59 202 101 48 173 133 90 25 174 235 162 30 137 6 149 38 65 188 208 119 8 134 47 205 151 24 46 87 102 12 32 104 131 168 105 141 125 183 78 69 40 55 3 165 27 181 108 4 7 97 63 74 66 147 35 41 17 122 106 220 14 127 44 56 169 33 175 67 228 > 28 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.28 21 -0.29 22 -0.29 23 0.14 24 0.1 25 0.1 3 -0.57 32 0.15 4 -0.19 47 0.15 48 0.15 5 -0.06 6 -0.1 7 0.09 8 0.09 9 -0.19 > 7 > 6 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings > 23 > 3 > 0 > 1 > 0 > 0 > 1 > 5 > 00622C6800000001 > 32.6847 > 30.447 > 10 15 11674882229805129782 10498660 4 18412821417205287121 10670039 82 18261387828253472981 11089746 13 18187076282791756724 11315181 36 17988931097822376874 12236239 1 17022905670594847810 12403259 415 18412261774328970601 12596602 18 15646774475012836089 12616971 3 14692574368245335699 12788726 201 17823125744559747749 12892183 10 11675144961032928803 14251752 14 18334293133187693790 14347329 18 18187925036717152920 15183329 4 18273221876466939046 15188451 53 11887948835398423485 15238133 3 17676474043625336144 15510800 12 11023811921361186317 17349148 13 14045748127465418734 17780758 139 9439402424197880375 17857418 61 13973965402438714220 17913733 40 14056719045919136240 18222031 100 15985109592095083126 18927931 339 16988574523623833343 19377110 9 8286195042183199118 200 152 15554450699488432955 20281389 69 17967817158574893060 21033648 29 18187642543801304464 21709351 56 18272650185917337030 21859007 373 18340470206777356864 22393880 68 18201709687029837943 23198884 109 17022905657467365985 23402539 116 16487262049340979857 23559900 14 17489300931959159666 26918003 58 9871747979846205475 2838139 119 18334003974145563413 3545911 37 18343304781902232155 4015057 19 16271635788909929803 4028521 119 18341609313565579729 439807 62 13901612066154947213 5104073 3 14707211075978146064 542803 24 17385722508368861986 57724786 102 16950558840199973370 6328613 192 17822297894477649196 7471813 234 15123511423744377946 7495541 125 11455880365481416962 > 455.72 15.09 2.18 1.79 11.66 0.77 0.33 5.55 -7.41 -3.15 -0.52 0.39 0.41 0.48 > 937.487 > 266.5 > 2 5 10 $$$$