69476670 -OEChem-04262410323D 44 45 0 0 0 0 0 0 0999 V2000 3.7995 3.5051 -0.4832 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4330 -4.3680 -1.3148 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 0.5484 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 0.2835 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1229 -2.0934 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 1.4645 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 1.2067 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 1.0285 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 0.7898 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 0.9807 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 0.1994 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 2.5564 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 2.2987 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 2.9735 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 0.7185 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -1.0903 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 -0.0518 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -1.8607 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 -1.3413 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -0.1994 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 -0.9185 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 -2.2109 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1384 -1.5005 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 -2.9188 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 0.9429 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 2.0756 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -0.0642 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 1.8175 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 0.3033 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 2.6761 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 3.8219 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 1.7208 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -1.5051 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6776 0.4127 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 -2.8647 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 -0.8589 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 0.6438 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 -0.3411 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 -2.7809 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7739 -1.2848 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5725 -0.6180 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9422 -2.2373 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 -2.2817 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 -3.3689 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 3 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 69476670 > 1 > 1 25 16 5 36 33 9 30 26 18 32 22 23 21 31 13 29 34 35 28 14 12 24 3 15 11 10 17 27 4 6 8 37 20 7 19 2 > 33 1 -0.11 10 0.42 11 -0.14 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 0.42 21 -0.29 22 -0.29 23 0.28 24 0.37 27 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.56 5 -0.36 6 -0.14 7 0.08 8 0.42 9 -0.15 > 9 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 11 15 16 17 18 19 rings 6 6 7 9 12 13 14 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0424213E00000001 > 70.3442 > 35.522 > 10740516 88 18337685147460291306 11059845 2 17772202911697025521 11408170 108 18343300384631714135 12107183 9 18339364037955754857 12236239 1 18336546144599245097 12623949 98 18131070395305843262 13009979 54 18412544301489195193 13533116 47 18337950215724728153 13540713 4 18043222744293457116 1361 4 18192149515183821355 13668630 136 17967528008807973475 13690498 29 17895186667128225949 14123256 34 18333448737837049234 14251764 30 18339077095542938406 14420673 8 18411418397640260647 14556957 393 15502945087056366350 14565420 104 10231751176803761204 14598715 104 12031795734406286283 15475509 35 18060412522303391306 16994733 274 11386379170363862138 20398071 356 18341331115491205814 21033648 29 14907915881410038465 21095086 4 18199473165211825598 21130935 74 18268711796061135699 21150785 3 13334730246098533139 21267235 1 18260546740686788649 21344244 181 18041279949821621938 21365058 113 17531248378569550333 21585482 310 18408328778171393342 21682296 61 18408605855364661275 229767 8 17840875075732993806 23522609 53 18118151154137382260 255183 451 18334016090612425948 2838139 119 10665233631627444208 34797466 226 15864348116238707117 393628 179 11675177985881266838 465052 167 18412261744691577740 5104073 3 15625080109446883931 57634706 306 9078823066157560674 636775 8 18128258888503555878 9831232 110 18338234865325517446 > 488.19 22.75 4.59 1.19 10.35 1.45 0.03 29.54 3.24 -9.7 -2.07 -0.59 0.12 1.84 > 984.691 > 293.2 > 2 5 10 $$$$