70853646 -OEChem-03282409483D 55 58 0 1 0 0 0 0 0999 V2000 6.1553 -0.8451 2.5660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 -2.4369 0.2909 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 -1.2157 1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -0.1990 -0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 2.2347 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -1.8399 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 0.2323 -0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 3.8013 0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 2.4033 0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 -1.4653 -0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9302 -1.3859 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -1.2837 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -2.5269 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2718 -1.7767 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 -1.6780 2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 -3.9249 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 0.7916 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 0.5812 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 2.0070 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 1.5940 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 2.8258 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 3.0092 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 1.4479 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 3.5371 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -0.4439 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 2.8046 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -0.3238 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -1.2353 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 -0.9954 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 -1.9068 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -1.7869 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 -1.4720 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 -1.8348 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 -0.2948 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 -0.1898 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -1.6680 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 -2.5257 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 -2.2701 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 -2.8658 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0905 -1.3866 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5078 -1.2155 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 -2.7639 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -3.9446 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -4.6287 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -4.2894 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -0.3723 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 3.9544 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -0.1018 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 4.3268 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 2.9112 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 2.1512 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 3.7945 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 0.2792 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -1.3370 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -2.5226 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 13 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 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 28 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 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 M END > 70853646 > 1 > 1 192 78 162 151 24 196 77 197 166 172 41 145 28 140 170 47 66 199 51 119 22 136 173 100 11 160 61 126 29 25 102 168 53 156 68 188 18 135 14 75 110 148 157 3 159 191 99 46 37 122 180 92 198 65 97 111 129 30 184 200 58 114 104 144 179 48 202 55 194 50 44 138 63 17 91 190 98 8 155 118 120 127 203 125 115 193 133 165 88 137 152 150 23 54 174 40 16 106 62 85 164 124 79 107 96 31 116 38 76 89 13 69 32 95 57 175 142 84 73 103 81 10 42 183 169 35 182 27 64 67 177 154 130 49 39 181 113 161 15 128 117 141 26 82 131 7 93 186 187 123 146 70 178 33 201 36 56 195 149 60 2 176 20 43 147 34 4 21 9 101 52 185 112 12 189 87 132 71 158 72 143 139 109 83 134 19 105 59 74 121 6 80 163 153 108 5 171 94 86 167 45 90 > 35 1 -0.18 10 0.55 11 0.27 12 0.27 14 0.28 15 0.28 17 0.08 18 -0.15 19 0.08 2 -0.19 21 0.31 22 -0.15 23 0.41 24 0.47 25 0.1 26 0.28 27 -0.15 28 -0.15 29 0.18 3 -0.56 30 -0.15 31 0.19 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.36 53 0.15 54 0.15 55 0.15 6 -0.81 7 -0.6 8 -0.62 9 -0.62 > 8.2 > 12 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 7 9 23 cation 3 8 9 24 cation 6 17 18 19 20 21 22 rings 6 25 27 28 29 30 31 rings 6 3 6 11 12 14 15 rings 6 8 9 20 21 23 24 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0439240E00000001 > 110.6857 > 61.072 > 11135609 12 18410006671875832512 11135926 11 18050841414822429444 12107183 9 18272102625385878595 12422481 6 18059870458243394543 12633257 1 18129391543275168375 12760667 363 18407761447857270827 13540713 4 18336812174283287501 13690498 29 18260833682945935940 13782708 43 18186801396168141261 14347424 109 18271534190543085537 14705955 166 17274827896159171450 14725015 67 18408884040565539987 14844126 61 18339355267225789138 15042514 8 18339927013024501172 15475509 84 17845951692083780681 16112460 7 18271536401955169322 17980427 23 12823002132209335768 19611394 137 18341601639208050218 20775530 9 18261667155951893620 21279426 13 18334287687528027725 21421861 104 18267304416423789264 23559900 14 18339350946420604773 3383291 50 18341604894197615743 3882209 13 17336989018143816462 50009960 94 17974263706886889874 5104073 3 18342738520265671832 513202 73 18261117391938584249 5372103 7 12822467671386373891 5486654 36 18336271166947951105 56633871 153 18270965755821786639 6201320 77 17315385616249252971 8863177 126 18042414706056607883 9896288 288 17983018851647881208 > 595.03 16.02 4.65 1.58 8.95 2.5 0.82 -15.04 5.46 -1.56 -0.36 0.42 -0.93 1.18 > 1272.292 > 331.7 > 2 5 10 $$$$