69272114 -OEChem-04252416553D 54 54 0 1 0 0 0 0 0999 V2000 1.2437 -1.1721 1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 1.0397 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 -0.4531 -1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -2.9047 -1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -3.5925 1.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 2.8708 1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 1.8040 -0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 0.1857 0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6788 0.4591 -0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0037 -0.5796 -1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8106 -2.0004 -0.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4408 -2.1648 0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1063 0.5075 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 0.1602 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -3.5227 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 0.5077 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 0.1701 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 2.8934 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 0.5469 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 0.2405 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 4.1663 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4821 0.5860 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7916 0.2519 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 0.3926 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -0.4175 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -2.2372 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -2.0918 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.0153 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.5810 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 -0.9107 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 0.6922 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 1.9535 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -3.6396 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -4.3437 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.0426 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 1.5766 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 1.0963 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 -0.5676 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -0.9022 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 0.7062 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.7257 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 1.6149 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 -0.0053 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3279 0.8088 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 -0.8233 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -4.4612 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 4.3172 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 5.0159 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 4.1101 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4675 1.6536 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4274 0.0324 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8516 -0.8164 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6391 0.5082 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8929 0.8124 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 46 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 69272114 > 1 > 1 21 171 181 123 8 75 84 146 151 154 46 76 23 136 68 145 70 126 26 142 72 125 40 187 48 77 66 113 159 49 135 111 74 160 155 184 67 89 98 15 73 79 164 127 61 4 162 133 182 170 106 124 116 152 141 36 86 148 101 59 185 16 157 163 83 71 183 43 174 169 30 150 14 153 13 96 50 117 109 186 158 12 110 119 143 90 95 144 94 114 175 47 64 81 107 132 37 33 10 22 52 165 102 129 177 31 9 58 147 130 138 149 131 82 108 45 27 172 53 28 161 176 137 168 112 115 128 93 38 39 17 105 88 44 139 100 99 3 120 134 103 18 118 29 140 87 65 5 57 85 166 80 104 180 25 41 92 63 54 167 60 24 55 78 178 156 121 34 69 173 51 32 11 2 19 122 35 91 62 42 20 179 6 56 97 7 > 20 1 -0.56 10 0.28 11 0.28 12 0.28 15 0.28 18 0.57 2 -0.68 21 0.06 3 -0.68 32 0.37 37 0.4 38 0.4 4 -0.68 41 0.4 46 0.4 5 -0.68 6 -0.57 7 -0.73 8 0.56 9 0.3 > 11.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 23 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 0421023200000001 > 35.6141 > 66.038 > 10411042 1 18049439241107399826 12730499 353 18333455343982014795 13533116 47 18273211989863699729 13955234 65 18335133168455612251 14170010 4 18272087202095112240 14461889 52 18187926257341693451 16114785 44 10984464162251076050 17844677 252 18338518539568381829 19427546 62 18263362654342604921 20645477 70 18342455894590614191 23081809 10 17632573852302137349 23522609 53 17631475465856073513 238 59 18412272726527483642 239999 70 18341613694242720335 2748010 2 17909573962310249710 3004659 81 17917712370889606901 3060560 45 18333734598276179398 3472631 163 15141545609279377583 34797466 226 18408885149236736741 4073 2 18335422426704353747 4340502 62 18411130368321455603 46194498 28 18411702054296691653 495365 180 18408317808855950753 57527452 28 16199873848169065230 6025842 7 18412825798177229021 621550 34 18113889460405815237 6327066 14 18048037668819986084 70251023 43 18200318693298854947 9999458 23 18408604764216141158 > 433.13 15.02 4.12 1.26 51.62 0.03 0.07 -5.68 -3.77 -8.23 0.55 -1.17 0.32 1.09 > 845.358 > 258.6 > 2 5 10 $$$$