40520 -OEChem-10091912513D 44 45 0 1 0 0 0 0 0999 V2000 -4.1054 -2.2247 -1.4731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -2.5523 1.4698 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 -0.6746 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -1.7541 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 1.9285 -1.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.1851 -0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -1.0228 -1.1511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6649 -0.8144 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -2.3775 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -1.1964 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 1.2366 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -0.1900 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 1.9860 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -1.1625 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -1.0038 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 0.3254 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 0.8931 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -1.7601 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -1.6012 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 2.4084 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 2.2510 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -1.9794 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 3.1171 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 2.9598 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 3.3928 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -0.5305 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -2.9792 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -2.9700 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -2.2903 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -1.0243 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -0.9774 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 -0.7000 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 0.6868 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 -0.4688 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 1.1398 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 1.3495 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 0.5102 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 1.6818 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -1.7691 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 2.1999 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 1.9195 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 3.4544 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 3.1745 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 3.9445 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 40520 > 0.8 > 1 178 156 180 224 79 146 149 122 172 96 66 221 116 38 166 124 136 131 60 99 70 8 138 39 111 203 164 210 214 165 67 227 147 55 54 170 51 93 176 77 145 197 118 33 53 175 192 92 76 208 129 82 230 199 45 229 105 32 159 185 73 158 195 72 59 41 90 204 141 126 127 223 130 98 50 101 6 123 189 167 89 161 100 21 102 183 91 31 25 97 95 34 157 137 22 212 65 24 209 57 148 29 62 154 142 81 144 194 20 200 182 163 110 143 173 155 174 120 133 44 125 83 177 14 196 186 219 132 113 117 205 216 103 10 69 228 134 43 52 151 109 12 23 190 207 160 78 36 61 112 42 86 150 201 140 85 108 121 37 139 215 184 48 202 47 84 220 162 5 222 71 49 17 68 74 169 58 211 27 11 135 218 30 87 46 104 168 198 213 13 26 188 7 16 187 63 217 4 225 15 181 153 18 88 114 191 193 19 206 128 152 107 94 40 28 226 119 64 171 2 115 106 56 3 75 35 80 9 179 > 30 1 -0.18 10 0.66 11 0.54 12 0.28 13 0.09 14 -0.15 15 -0.15 18 0.18 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 3 -0.43 31 0.15 32 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.48 7 0.36 8 0.12 > 7 > 5 1 4 acceptor 1 5 acceptor 3 12 16 17 hydrophobe 6 13 20 21 23 24 25 rings 6 8 14 15 18 19 22 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00009E4800000001 > 97.1915 > 25.372 > 104564 63 18338535121497874741 11578080 2 17630910225592358098 11582403 64 15144584491550732093 12293681 4 18335422387801961943 12422481 6 18268451112641212729 12553582 1 18196671784997078727 12788726 201 18337658763765621171 13134695 92 18050565441835208277 13140716 1 18337964488364704473 13583140 156 15864360086502646932 13911987 19 18117843415730432510 13965767 371 17558022543499958763 14081887 123 18412537691702396224 14178342 30 18262243218408924638 14787075 74 18057027026727383321 14840074 17 18126290985104307284 15420108 30 17556026027872817197 17357779 13 18338785823007236647 20600515 1 18115036332041884263 21033648 144 18194949761468628172 21041028 32 18264219165458212595 21049683 118 17978205189720710721 21236236 1 18408603643925859152 22182313 1 18130519526483645518 23419403 2 18048845732202906269 23557571 272 18413670201490158086 23558518 356 18337669707189161109 23559900 14 17023455482306906934 283562 15 18409161121426820450 3380486 145 18202013126859320411 4340502 62 18051137986910073265 469060 322 17313396582513318429 474 4 17769367224000903000 6438718 38 18268722627641484743 7226269 152 18260821597303337101 81228 2 18263095335498870327 9981440 41 17843098347766321066 > 486.5 7.99 4.11 1.67 11.03 2.49 0.23 -1.71 1.12 -5.3 0.17 -0.71 -0.37 0.44 > 1024.153 > 275.4 > 2 5 10 $$$$