60060311 -OEChem-04192423303D 59 58 0 1 0 0 0 0 0999 V2000 0.3845 1.2729 1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 0.8427 -1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 3.1709 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -2.4973 1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -2.8797 -0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 2.3325 0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4120 2.0357 -0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0578 2.4290 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 1.9244 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4896 1.0223 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 1.1469 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 3.1333 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 -0.4120 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 2.5625 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 1.6070 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 -0.5346 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 0.5826 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -0.4823 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 -1.9590 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -2.6360 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 -2.7680 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -1.8528 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -2.7656 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -2.5958 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.6796 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 3.2617 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 2.8601 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 3.0330 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.4384 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 1.1687 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 1.3896 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 1.6692 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 0.7714 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 0.4815 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 4.1692 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -0.7796 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 -1.0606 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 3.1536 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 2.2967 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 -0.1569 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7996 0.1007 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 1.4869 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 0.7863 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 0.5270 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 3.0670 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -0.4324 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -0.2987 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 -2.3579 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 -2.6154 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0609 -1.9878 -2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -3.4306 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -1.6899 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -3.7472 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -2.0143 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -2.1373 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -3.7183 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 -3.3799 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -1.6175 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -2.5402 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 7 1 0 0 0 0 2 43 1 0 0 0 0 3 9 1 0 0 0 0 3 45 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 60060311 > 1.6 > 1 168 161 63 102 34 130 65 3 56 108 131 59 163 133 145 110 121 87 128 13 23 169 37 114 126 146 6 157 43 66 30 107 41 124 100 129 61 5 20 31 26 28 36 77 153 60 50 148 142 64 150 91 152 118 14 71 44 85 57 17 67 90 53 10 122 92 86 109 89 165 104 119 99 149 95 143 84 76 93 160 54 70 39 141 125 48 49 69 21 162 8 38 79 98 127 167 12 120 58 7 111 123 42 135 112 159 164 19 151 32 113 27 52 105 116 97 96 72 139 68 51 140 16 115 94 137 2 138 46 25 132 40 144 166 74 136 155 18 154 134 22 73 9 47 80 11 78 101 83 156 35 81 15 170 103 88 147 75 158 117 106 62 45 33 24 82 55 4 29 > 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 17 -0.29 18 0.28 2 -0.68 20 0.14 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 35 0.15 38 0.15 39 0.15 4 -0.65 42 0.4 43 0.4 44 0.15 45 0.4 5 -0.57 55 0.15 56 0.15 59 0.5 6 0.28 7 0.28 8 0.14 9 0.42 > 15 > 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 5 10 11 13 14 16 hydrophobe > 25 > 0 > 3 > 3 > 0 > 0 > 1 > 1 > 0394729700000001 > 20.8441 > 60.96 > 1100329 8 18263937540469019434 11513181 2 18056488244096079406 12596602 18 17560519500389700216 12645989 146 18052824641878791782 14117953 113 16966886338690341542 14681490 219 18411692206358330479 14784336 7 18272366494928003385 14931854 50 18409169896076330534 17093844 170 18336543945248708104 17138139 8 18342737424842593792 19930381 70 17541672608247408410 20028762 73 18270960133725401326 338550 245 18262250915027346444 45266715 3 17982711254906870753 463206 1 18337685117484398512 > 485.14 12.51 5.01 1.54 9.8 0.66 -0.1 4.08 -7.12 -0.89 1.31 1.42 0.47 -2.3 > 919.662 > 296.9 > 2 5 10 $$$$