70089300 -OEChem-03292403373D 57 59 0 1 0 0 0 0 0999 V2000 4.4403 0.7608 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.6140 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 -1.8398 0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.5724 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 2.2045 -1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 0.1742 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 0.8442 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 1.4532 -0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -1.4541 1.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -0.9896 1.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 -0.3246 0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0385 -1.2828 -0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5355 -1.1226 -0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6668 0.3662 -0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8296 1.2112 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 0.5424 0.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9218 -0.3708 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 -0.6233 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6744 1.8075 -0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0622 0.4366 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 1.2672 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 0.0939 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 -1.3532 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 2.9724 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9205 -2.4768 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 2.6626 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.6860 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1284 -3.2315 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -0.7839 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -0.9586 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -1.4734 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 0.5844 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 1.1166 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 0.9294 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 0.2318 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -1.3637 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 -0.2719 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7354 1.5844 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 1.8865 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -3.1690 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -1.6785 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 1.6034 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 -0.6475 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 -1.7683 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 3.2796 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 3.8481 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 -2.0616 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -3.1801 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 3.0904 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 2.2985 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 3.5699 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 1.9166 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 2.9869 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -2.5468 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9870 -2.5630 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9099 -3.6876 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4127 -4.0290 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 19 1 0 0 0 0 5 53 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 17 2 0 0 0 0 9 27 1 0 0 0 0 10 22 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 39 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 70089300 > 1 > 1 19 67 144 85 191 109 116 123 99 114 128 170 78 98 190 100 183 142 55 180 150 60 90 122 172 49 158 185 151 193 168 181 176 178 115 120 65 62 162 143 58 171 74 91 179 160 146 17 34 113 105 14 30 82 59 76 119 40 75 167 46 184 139 53 24 166 13 77 186 182 159 121 102 187 152 86 88 52 134 126 101 54 154 26 32 27 38 163 92 71 161 83 47 155 96 111 15 57 148 72 141 110 9 108 16 36 41 69 169 31 66 124 51 136 56 37 8 79 97 192 33 11 125 87 118 44 145 5 25 194 48 43 103 18 107 89 156 175 137 61 29 173 84 64 20 23 106 177 174 104 138 165 117 68 39 140 35 130 164 7 95 80 3 94 127 12 10 4 112 42 133 6 63 147 153 2 132 22 189 149 28 21 93 135 73 45 81 70 129 157 131 188 50 > 29 1 -0.56 10 -0.62 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.37 17 0.11 19 0.28 2 -0.68 20 0.23 21 0.04 22 0.41 27 0.47 3 -0.68 39 0.15 4 -0.68 40 0.4 41 0.4 42 0.4 49 0.4 5 -0.68 53 0.4 54 0.15 6 0.05 7 -0.87 8 -0.57 9 -0.57 > 10 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 cation 1 7 donor 3 6 8 21 cation 3 6 9 17 cation 3 9 10 27 cation 5 1 11 12 13 14 rings 5 6 8 17 20 21 rings 6 9 10 17 20 22 27 rings > 28 > 4 > 2 > 0 > 0 > 0 > 1 > 3 > 042D7A5400000001 > 57.7657 > 97.045 > 10595046 47 18412263947466332110 10906281 52 18188793690232567260 11545043 162 17774995778710337427 12236239 1 18410292501785441437 13631057 29 18412257368436355547 13673619 4 17417529233147413299 13782708 43 16845563245201191999 14347332 77 18341610443353053159 14790565 3 18115313271839338788 14931854 50 17969201470249562183 15082195 135 18115875281621924396 15183329 4 18340207380163062084 17844677 252 18131351925004409217 21130935 74 18271518690375775594 21150785 3 18339926038446213622 21236236 1 18408042901385200627 21521239 73 18261948647797808319 22393880 68 18188756293872959445 23081809 10 18333453123346752928 23402539 116 18409164372621780165 23522609 53 18193303869381317100 23559900 14 18259709982974821930 23569943 247 17899406498688960346 24771293 8 18187365467599488740 34797466 226 17274546550463982244 3633792 109 17822002164488301733 497634 4 18410570678807667349 > 521.98 17.87 3.27 1.37 2.61 0.13 0.3 -4.64 -5.18 -5.29 -0.03 -0.76 0.33 -2.92 > 1084.191 > 296.9 > 2 5 10 $$$$