52387287 -OEChem-04192405593D 46 48 0 1 0 0 0 0 0999 V2000 -4.4239 3.5645 -0.6111 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -2.1314 1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -0.7912 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -1.0088 -0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -1.4768 -1.4296 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -0.8710 -1.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -1.1362 0.5212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9231 -2.6386 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 0.1550 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 -1.3298 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -0.8716 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -0.6939 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -1.5103 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 1.4820 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -3.1271 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -0.0866 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 2.3026 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 2.0489 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -0.0137 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 0.6644 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 3.4655 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 0.8550 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 1.5271 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 1.6221 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -0.6076 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -3.2381 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -2.8424 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 -0.2968 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 0.3328 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -1.1425 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 0.2177 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -1.2582 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 0.3664 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 -0.8419 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -1.2904 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.5982 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -2.5530 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -4.1792 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -3.0504 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 2.0592 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 1.6498 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 0.5937 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 4.2615 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3532 0.9355 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 2.1359 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 2.3024 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 52387287 > 1.2 > 1 134 139 170 11 76 79 33 181 94 92 122 182 175 195 71 46 61 25 136 140 81 55 142 113 152 18 78 184 121 39 74 14 48 66 90 82 189 10 132 164 64 77 97 37 196 191 51 110 176 143 22 193 49 166 30 188 174 160 65 179 34 8 35 130 32 40 171 186 68 75 153 194 12 172 59 124 31 86 144 118 38 147 27 50 21 80 129 126 127 93 178 159 2 63 167 104 44 54 67 154 89 187 115 62 168 183 173 163 108 190 16 23 15 7 157 9 56 5 185 60 112 57 131 69 107 148 98 117 29 116 137 125 19 36 155 197 180 162 158 72 4 128 133 70 24 101 106 165 96 53 141 85 91 45 73 102 192 52 87 88 151 41 135 6 99 123 84 138 100 83 43 105 161 120 177 150 119 13 169 156 20 28 149 26 109 145 47 111 58 95 146 103 114 17 42 3 > 28 1 -0.08 10 0.57 11 0.06 13 0.26 14 -0.18 16 -0.15 17 -0.15 18 -0.11 19 0.23 2 -0.57 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 3 -0.66 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.42 6 -0.23 7 0.3 9 0.48 > 8 > 5 1 15 hydrophobe 1 2 acceptor 5 1 14 17 18 21 rings 5 4 5 6 16 19 rings 6 16 19 20 22 23 24 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031F5DD700000001 > 42.3471 > 25.476 > 10498660 4 18410573946866439496 10670039 82 18187654617761255100 10937287 8 18048591522132173325 11405975 8 18262797337809703106 11595378 159 17894629253524422136 11796584 16 9511198351917551652 12107183 9 17899680277284086898 12390115 104 18261968344469828885 12403259 415 18412551998502294022 12596602 18 16661208186559461056 12788726 201 18115594905539578035 14142880 1 17894909599494381239 14251757 17 18272933795524773832 14251764 38 18408885174384483548 14468879 13 18201996586655433551 14790565 3 17836646323704890633 14848178 96 18265892463010263300 15961568 22 18049721012537009132 17844677 252 18409736162124220918 21033648 144 17702375355373788952 21033648 29 18272081721637559152 21033650 10 18261410948426235302 22393880 68 18341616984446281406 235170 7 17917711326949173806 23557571 272 18410858797370771382 23559900 14 18197210339863507434 283562 15 18260264179379206107 3268164 11 18335135427445178271 341906 21 18259980479397932496 46194498 28 17988088927892688436 469060 322 17822872943253476329 497634 4 17417821685654350587 508706 21 18409726287525142905 5104073 3 17967811601008382578 5281201 14 18131361804040716886 574716 61 14404898154570312624 5895379 119 18260844704338523708 7399639 24 18200874083962713902 7808743 9 18334853874942817160 > 471.96 13.27 3.86 1.53 14.67 1.64 0.17 5.41 -0.67 -7.27 -0.19 0.26 -0.2 1.89 > 981.759 > 271.2 > 2 5 10 $$$$