6610234 -OEChem-04252412303D 56 56 0 1 0 0 0 0 0999 V2000 -4.3693 0.4976 -1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 0.9038 2.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -2.8784 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -3.6367 -2.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 0.9779 -0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9540 0.3540 -1.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6385 0.1998 1.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3807 1.1908 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 1.4173 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -0.0098 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 2.3996 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -1.2165 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.6252 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 2.4400 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -1.4176 2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 2.6923 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 2.4687 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -2.1084 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 2.6769 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -1.6132 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -2.3016 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.5258 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -1.3907 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -2.7452 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 2.0468 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -0.6462 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -0.7701 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 0.7153 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 2.1652 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.7278 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 0.8824 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 0.9801 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 3.0874 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -2.1099 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 3.6456 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 1.9516 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 1.4222 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 3.1210 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4606 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -2.0301 3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 3.7191 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 2.0219 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.4504 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 3.1575 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -3.1295 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 1.9773 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 3.6958 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 2.5136 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -0.5972 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -3.3271 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -2.3875 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -2.0456 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -0.5270 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -0.8843 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -0.7841 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -3.7666 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 3 0 0 0 9 30 1 0 0 0 0 10 12 2 3 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 3 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 6610234 > 1.4 > 1 83 164 163 19 128 45 109 28 35 143 124 103 3 86 58 69 41 158 130 18 111 52 53 137 104 71 78 5 48 129 38 106 76 162 123 149 23 112 126 117 27 155 113 24 67 29 138 166 108 99 102 4 96 89 136 85 121 80 2 142 88 13 151 144 15 75 87 134 50 97 92 39 81 101 119 127 148 118 34 61 105 12 36 91 98 152 68 37 82 8 159 54 59 139 46 7 30 22 141 94 84 33 115 6 140 131 65 14 116 79 17 146 150 74 90 31 95 57 10 114 165 133 25 93 125 122 73 154 107 110 160 167 62 16 72 64 42 43 100 26 147 56 156 11 63 20 49 51 168 32 55 66 40 145 153 135 21 120 157 44 60 47 70 161 132 9 169 77 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 45 0.15 49 0.15 5 -0.05 56 0.5 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe > 24 > 2 > 1 > 0 > 3 > 0 > 1 > 1 > 0064DD3A00000001 > 8.2443 > 45.73 > 12156800 1 16902092599375309731 13402501 40 17821997718706981384 20764821 26 17458638816803905037 23419403 2 18334577893777559936 238918 7 18115292484519152736 35225 105 17190416472712416157 > 470.43 7.57 4.45 3.32 0.08 0.75 0.16 -5.59 -4.21 4.27 1.39 -0.63 1.72 3.03 > 901.403 > 287.1 > 2 5 10 $$$$