160134 -OEChem-04182422003D 44 44 0 0 0 0 0 0 0999 V2000 -3.8691 -3.8578 -1.2630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 0.8369 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 1.7390 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 2.1509 -1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 0.5401 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -1.4481 0.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 2.0773 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 1.3913 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 1.6723 -1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 1.9871 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 0.0669 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 3.1448 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 2.3964 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -0.2449 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -0.2600 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -0.5974 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -1.0221 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -1.8774 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -2.3635 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -1.7125 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -2.1371 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -2.4823 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 1.3923 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.2030 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 2.6292 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.8762 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.0972 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -0.7397 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 2.8639 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 3.2699 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 4.1136 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 2.3156 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 1.7547 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 3.4226 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 -0.0217 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -0.7843 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -1.9938 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 -1.1449 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -2.8349 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -2.4843 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 -3.3334 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 -2.0450 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -1.9725 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -2.7311 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 M END > 160134 > 1 > 1 8 14 100 210 21 81 155 158 172 223 23 146 39 168 20 175 235 229 241 25 30 213 4 7 95 174 71 244 198 225 161 166 209 134 102 233 77 196 220 86 231 131 126 69 32 157 170 40 64 92 141 44 137 129 94 132 45 135 163 219 35 193 26 192 204 180 37 79 62 78 6 97 197 208 104 122 34 43 58 195 201 2 237 232 222 136 106 246 240 47 184 169 227 96 108 67 9 139 84 93 19 70 156 27 52 119 50 250 185 152 80 150 89 56 17 153 75 73 249 63 171 91 124 147 118 214 190 125 243 85 239 110 247 216 53 127 159 176 167 12 113 107 54 164 88 128 98 133 11 22 115 189 140 13 191 18 90 42 212 74 154 109 68 114 211 221 111 203 123 99 49 55 48 179 59 215 186 151 65 160 130 234 16 236 199 29 194 105 242 178 57 218 117 33 224 238 120 245 217 138 60 248 82 165 103 121 188 28 202 38 101 181 76 31 205 148 230 149 177 24 3 207 162 87 173 66 116 5 112 226 182 10 144 145 51 83 142 41 228 36 15 61 183 72 187 206 200 143 46 > 23 1 -0.18 10 0.66 11 0.06 14 0.57 15 0.08 16 -0.15 17 -0.15 18 0.3 19 0.3 2 -0.36 20 -0.15 21 -0.15 22 0.18 3 -0.43 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 5 -0.57 6 -0.66 7 0.34 9 0.28 > 9 > 5 1 2 acceptor 1 4 acceptor 1 5 acceptor 3 7 12 13 hydrophobe 6 15 16 17 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002718600000001 > 64.7119 > 25.373 > 10062212 137 18269005348290800883 11135609 149 17624098970793091911 11552529 35 18341610365890530968 11578080 2 18265883834537562517 12422481 6 17976573570805723761 12523318 42 18271519806533918544 12633257 1 17703527552568911000 12788726 201 18197241284743737161 13004483 165 18341051912562393493 13583140 156 17202750515649885346 13631057 29 18339642356225714252 13828863 39 15839281532222099184 14100547 121 18196089945724585762 14251757 17 17460283690510155663 15342816 4 17983308297883166941 15537594 2 18042711441315371088 17780758 139 18268985402573032706 19032999 76 18339343271493102650 19141452 34 18190183386508698464 20602899 9 18121482571516662165 20621476 51 18410006611804221414 20626108 58 17629485473646100495 20681651 13 18412268307380806064 21673915 165 18335140886891579378 23366157 5 17621041297564939953 23419403 2 18056457677351773613 235170 7 13190925077484048922 23557571 272 17631750299620392350 23559900 14 18342453785387749192 23728640 28 18340209566285539809 339767 52 18333723628882200090 38695281 34 17684635542503180557 463206 1 18122064470591590411 484985 159 18043794421403652398 5924683 9 18411132520200310552 6438754 60 18189883400344482279 7064713 232 18197499528474257792 85463 6 18201718504460183119 > 426.16 9.94 4.31 1.47 13.68 0.7 0.16 8.79 -1.56 -3.91 0.21 -0.06 -0.51 -2.79 > 855.535 > 252.2 > 2 5 10 $$$$