45727814 -OEChem-04262405293D 47 49 0 1 0 0 0 0 0999 V2000 0.7227 -4.9528 -0.0321 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 0.1091 0.4147 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -2.4441 0.8408 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -3.6479 0.5591 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 2.1084 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -0.2466 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 0.4335 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.3741 0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 2.4772 0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 3.1649 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 2.4177 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 3.2757 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.1124 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 1.9426 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 2.5196 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 1.9260 -0.2793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8665 -1.1935 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 0.4309 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 2.6677 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -1.4230 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -2.6419 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -0.1319 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -0.3842 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 -3.2974 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -1.5097 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -1.7621 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -2.3248 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 4.1816 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 3.0723 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 2.2113 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 3.6917 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 3.9872 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 0.3918 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 0.7030 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 2.1285 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 1.2488 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 2.8620 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 2.1077 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 2.2993 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 3.7418 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 2.5414 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -0.7620 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 0.4786 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 0.0420 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -3.0119 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -1.9482 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 -2.3971 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 45727814 > 1 > 1 47 450 407 449 13 507 29 363 214 392 481 524 154 278 293 297 229 125 225 558 19 446 533 137 508 372 556 99 56 274 252 21 144 443 366 141 380 38 354 73 483 383 82 461 550 23 340 315 75 66 182 34 381 2 552 324 104 35 531 202 451 486 81 64 68 63 76 100 97 95 231 92 350 230 126 178 223 415 8 523 152 79 374 117 341 432 9 268 44 305 53 258 160 251 281 110 88 131 347 412 465 3 285 26 327 259 18 30 284 440 496 45 389 452 375 224 67 69 342 414 394 57 416 273 218 83 460 85 109 10 441 25 488 14 132 494 78 4 436 204 7 288 453 306 484 359 46 122 90 302 120 503 50 94 358 6 200 113 118 91 48 417 250 537 20 199 12 156 164 17 33 348 32 43 15 102 > 31 1 -0.06 10 0.06 13 0.36 14 0.36 15 0.57 16 0.44 17 -0.02 18 -0.14 2 1.5 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.19 3 -0.08 37 0.37 4 -0.19 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.85 9 -0.73 > 7.2 > 8 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 3 17 20 21 24 rings 6 18 22 23 25 26 27 rings 6 8 10 11 12 13 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B9C04600000001 > 45.1042 > 40.614 > 10616163 171 18410576210081861909 12038231 1 18266459798019733839 12156800 1 13640202394254829575 12553582 1 18337118851789493285 12596602 18 15410313551149963909 12633257 1 18260541182650935000 13122387 1 18195809566001530351 13402501 40 18339921511160390587 1361 2 17402330872721530195 14081887 123 18195521502586776306 14114207 22 15222252820505468619 14251757 5 17187308776317453318 15003188 3 17482847670856749645 17093844 170 18194960747456699472 19930381 70 17977947874346131875 20764821 26 18265327318048913919 20775530 9 18339365158329795267 23559900 14 18195528095546224572 238 59 18194120947916253411 35225 105 17113831691197531023 4403749 210 18266996497808594024 445580 102 18266464385123810319 463206 1 18337957783556888528 508706 21 18411703183841480519 5309563 4 18122629624411471003 6433294 58 18123188996192794030 > 534.44 8.17 5.89 1.42 2.32 3.99 0.01 0.89 0.34 -0.01 -0.28 -0.5 -0.03 0.48 > 1088.745 > 314.1 > 2 5 10 $$$$