4475 -OEChem-05251318433D 57 61 0 1 0 0 0 0 0999 V2000 -2.8363 -3.4719 -1.4811 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 2.6896 0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 1.4163 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 2.0557 1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 2.5009 -1.8342 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1482 -2.9353 -0.4242 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 -1.6871 0.4695 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 1.4881 0.2899 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7586 1.3847 -1.2949 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3977 1.5544 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 2.6721 0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3390 -0.0340 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 0.3155 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 2.5394 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -0.8643 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -1.1083 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 2.6656 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -2.0010 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 2.5628 -3.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 0.2854 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -2.4041 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -2.0382 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -0.8680 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 2.6551 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -4.2843 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 1.2371 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -0.1085 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -0.9765 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 -0.4792 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 -2.2289 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -2.5328 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 1.5198 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 1.7473 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 0.5847 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 3.6391 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -0.0978 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -0.2118 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.6562 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 3.4111 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 3.4743 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 2.8125 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 3.5052 -3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.7431 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 2.5456 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 1.1613 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.9924 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -2.9229 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -0.8571 3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 3.1760 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 1.6776 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 3.2480 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 -4.2312 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 -4.8061 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 -4.7996 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 -0.7218 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 0.1738 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 -3.4928 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 29 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 42 1 0 0 0 0 19 43 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 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 31 57 1 0 0 0 0 M END > 4475 > 1 > 4 14 17 844 322 577 367 651 399 304 101 287 32 830 735 19 842 248 489 557 659 43 703 846 258 160 757 161 497 369 163 677 22 705 539 805 240 278 237 115 597 177 843 390 156 769 55 318 535 183 725 488 228 20 261 426 270 822 800 771 572 289 422 755 35 247 394 64 445 801 767 33 192 531 592 532 494 614 79 190 293 439 56 623 45 154 361 260 447 13 619 472 409 249 164 175 364 393 371 605 30 303 326 793 47 203 351 82 230 527 116 87 29 412 544 603 141 482 543 507 736 78 10 408 446 730 359 656 242 3 487 709 267 66 122 103 305 834 113 97 214 520 96 222 806 197 448 312 519 675 153 39 607 811 205 473 697 16 630 215 34 171 310 93 365 792 678 57 560 202 179 259 291 76 533 704 112 1 478 208 747 358 165 501 622 147 510 226 665 246 649 53 360 105 301 134 541 362 663 41 58 710 42 333 319 136 471 674 750 77 325 556 245 457 5 129 8 51 283 74 26 423 504 48 346 9 627 40 776 31 155 107 220 104 377 44 604 427 7 590 200 727 756 566 25 6 460 496 241 250 609 567 517 294 542 580 434 512 610 132 119 95 391 575 162 309 231 711 640 212 2 441 469 90 672 65 265 63 89 126 372 12 85 > 35 1 -0.11 12 0.18 13 -0.14 14 0.27 16 -0.18 17 0.28 18 -0.15 19 0.27 2 -0.56 20 -0.15 21 -0.3 22 -0.15 23 -0.15 24 0.28 25 0.26 26 0.63 27 0.09 28 -0.15 29 0.16 3 -0.43 30 0.11 31 0.16 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 55 0.15 56 0.15 57 0.15 6 0.05 7 -0.62 8 0.42 9 0.27 > 6 > 11 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 acceptor 5 6 15 16 18 21 rings 6 13 15 18 20 22 23 rings 6 5 8 9 10 11 14 rings 6 7 27 28 29 30 31 rings 6 8 9 12 13 15 16 rings > 31 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0000117B00000004 > 97.6922 > 56.095 > 10042902 136 18337680689467996598 10928967 22 17895762794479271827 11513181 2 17989208182931717694 11578080 2 16734102324574282844 11720765 8 11386627595762441960 11756154 5 17263558812925174246 12969540 37 18339081480414384190 13383668 90 15297497817323189454 13583140 156 17417228988446422193 14114206 34 16444484363909079172 14537116 161 13695860451339573287 14863182 85 18193282007812618532 17492 89 18412267225001567963 1813 80 17968098590475297725 20739085 24 18189885586629970766 20764821 26 17545881989625404867 20775530 9 18408882936632273111 21304303 282 16095736206678068156 21315759 227 17606970761306870811 21421861 104 18411703222390320763 23398203 216 15617721177001640458 23559900 14 17916318146784886101 25222932 49 17772191070808910085 338550 245 18410301298416527427 404807 78 16380584433691886251 46194498 28 12758015437288366928 463206 1 18123754416137487187 474144 1 18191311674622904703 50150288 127 12443556915779362435 5252454 2 10735882776723757067 5309563 4 17259905651197694955 57527293 21 17897719861184557696 57527573 199 15459581932920081937 59444896 2 17682954750275584220 6371380 46 17480581542774169833 6823239 73 17488206926590317853 > 611.36 10.76 4.93 2.22 14.88 1.99 -0.75 7.36 4.68 -1.56 -1.68 -1.9 -0.74 -1.72 > 1332.3 > 342 > 2 5 10 $$$$