47876 -OEChem-12292200203D 52 54 0 1 0 0 0 0 0999 V2000 0.8269 -4.9737 -0.5842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.5470 -0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 2.1297 -1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 0.2088 1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 1.8634 -3.3993 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 0.4588 0.2293 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3314 0.9099 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -0.9171 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -0.0531 2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 2.3193 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 1.4742 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -1.7158 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 -1.3293 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 2.4815 -0.8473 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5484 -2.9782 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -2.5916 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.5006 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -3.4162 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 1.3314 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 3.6874 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 1.3493 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 2.1342 -2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 3.7053 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 2.5363 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -0.9548 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 -0.9215 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -2.1204 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 -2.0936 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -3.2924 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 -3.2791 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.4437 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 0.9717 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -1.0563 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -0.1401 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 0.3064 3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 2.3676 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 2.6110 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 3.0686 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -1.3821 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -0.7133 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 3.4741 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -3.6096 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -2.9221 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 0.4117 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 4.6028 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 4.6293 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 2.5563 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -0.0171 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 -2.1320 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -2.0845 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 -4.2151 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9135 -4.1918 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 3 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 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 47876 > 1.2 > 1 360 492 499 200 164 231 112 96 233 22 325 510 58 144 225 203 4 63 27 61 57 338 310 207 102 337 260 37 509 167 12 20 241 64 91 417 226 166 181 254 216 507 84 103 329 244 336 524 73 14 256 415 352 478 6 28 251 358 110 50 411 211 5 10 215 97 51 252 18 99 321 114 249 15 76 148 201 171 433 56 255 88 17 197 175 79 93 186 81 204 19 152 87 267 474 505 195 41 516 150 139 519 80 52 134 100 35 124 388 451 142 117 351 435 159 429 488 428 176 331 7 234 470 143 237 147 13 169 466 40 155 59 26 460 3 83 196 276 243 391 491 118 183 2 178 8 36 450 72 248 357 128 447 372 168 31 313 23 > 40 1 -0.18 11 0.66 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.14 18 0.18 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.36 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.17 40 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.2 8 -0.14 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 9 10 hydrophobe 6 17 19 20 21 23 24 rings 6 25 26 27 28 29 30 rings 6 8 12 13 15 16 18 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0000BB0400000001 > 86.9881 > 35.522 > 11513181 2 18270976729552756422 12104220 1 17911219935369975832 12553582 1 18194131939133144321 13122387 1 17473268673768264615 13402501 40 17112422113148858463 13583140 156 17845924152584601360 14081887 123 18343014501904883481 14178342 30 18410286995589836976 150020 26 17689467917402179131 15297060 5 18126032530983433176 18336668 15 17468454354683943996 19026451 147 17835225024146759331 20764821 26 14373110766452673163 21796203 349 17469352651362730849 22113638 7 17764018469061440379 23559900 14 18192722146094099004 238 59 17472962378534448335 25265897 201 16912017509373424815 3298306 158 16966608166854951845 3380486 77 17241587563627918386 35225 105 15194413443740719375 4403749 210 18197187396475234632 463206 1 17763178438347355319 469060 322 16984014913001096520 5265222 85 17544222396965972980 5283178 26 17547019528629134957 581034 39 18412552015692543850 6287921 2 18340497732810955766 > 596.67 7.48 6.2 2.09 0.4 3.7 0.73 -0.58 -3.06 -1.99 1.14 1.14 -1.11 0.54 > 1275.555 > 329.4 > 2 5 10 $$$$