60184790 -OEChem-04252413193D 51 54 0 1 0 0 0 0 0999 V2000 -2.2163 4.5837 1.0787 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -0.5754 -2.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -0.6554 3.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -3.4534 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -0.1356 -0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 0.1152 -0.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4891 -2.0597 -0.0999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1419 -1.4831 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -2.4906 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -3.7898 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 -1.3465 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -0.1700 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 0.2656 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 1.1850 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 1.6332 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 1.6541 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -0.2010 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -2.2226 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -0.9005 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.5183 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -1.3174 2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 0.9082 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 2.0131 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.8754 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 3.0855 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 1.9476 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 3.0528 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -2.1050 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 -4.4265 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -4.3099 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -4.0974 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -1.8567 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -0.3273 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -0.9377 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -0.4515 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 0.2898 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -0.5017 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 1.9268 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 1.1229 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 1.8910 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 2.3970 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3795 1.0007 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 2.6662 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -3.0027 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -2.3214 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -0.7666 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 2.0385 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.0293 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 -0.6448 4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 1.9230 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 3.8801 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 21 1 0 0 0 0 3 49 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 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 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 60184790 > 0.8 > 1 52 47 34 28 26 43 32 42 10 18 30 51 15 37 13 50 25 41 53 38 23 33 12 35 36 45 2 6 7 31 40 22 48 20 29 19 24 17 49 14 3 44 46 27 9 5 21 39 11 4 16 8 > 29 1 -0.11 10 0.41 12 0.3 13 0.3 17 0.31 18 -0.15 19 0.4 2 -0.57 20 0.54 21 0.28 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 3 -0.68 31 0.36 4 -0.9 44 0.15 47 0.15 48 0.15 49 0.4 5 -0.66 50 0.15 51 0.15 6 -0.62 7 0.41 8 -0.14 9 -0.14 > 6.8 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 1 6 acceptor 5 4 7 8 9 10 rings 6 22 23 24 25 26 27 rings 6 5 12 13 14 15 16 rings 6 6 8 9 17 18 19 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039658D600000001 > 72.1213 > 55.901 > 10319926 262 18338782491178394626 11578080 2 18271816674889423067 11595378 159 18114464573574457354 12160290 23 18186810170860401303 12788726 201 17970075645505004238 13140716 1 17974581491194892943 13583140 156 15141832538563757341 13726171 33 18268716181160247200 13965767 371 18052291485975853027 14081887 123 18338229474677278478 14363568 33 17330552562694170512 14468879 13 18337101281088984657 14787075 74 18199164270862840325 14848178 96 18125428718685505068 14955137 171 16966953851608678655 15295992 7 18124882256921024542 16752209 62 18187364350142814759 17974551 9 17898271837116781810 21033648 144 17702653514693892684 21033648 29 18340759399699229696 21049683 118 17898279507949659753 22182313 1 18191606180172091599 22956985 138 16242645253968543706 23557571 272 18339641243528368044 23559900 14 18339640049970805430 2748010 2 18118704131318634623 3380486 145 18338807831126952547 3493558 16 15163392664341420669 376196 1 17902212435192834645 3886686 26 17899110751367041914 4409770 3 18262787575448954295 469060 322 18336553802161521371 474 4 18050277068719377797 4742675 86 17275094081047065864 5081480 168 17130735832709690540 563151 248 12973871599652548567 6004065 56 18197772418413035807 7808743 9 18408039628826440748 84936 182 17838326385328135877 90316 7 18192432085176641439 9981440 41 18267003003907911699 > 534.91 8.8 4.77 2.16 11.58 1.33 1.12 6.17 1.34 -5.19 1.09 -0.89 0.1 2.5 > 1142.381 > 302.4 > 2 5 10 $$$$