56973478 -OEChem-03282406043D 33 35 0 0 0 0 0 0 0999 V2000 -7.3416 1.2591 -0.1958 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -1.0739 0.3702 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -2.4701 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -0.6982 1.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -2.1069 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 3.0798 -0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 -0.1722 -0.8156 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 0.1569 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -0.5142 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 0.8413 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.9267 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 -0.4332 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 1.4540 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 1.8881 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -1.4911 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 1.2171 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -1.0316 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 0.6696 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -1.1109 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 0.2395 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 -0.5269 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 1.1744 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5873 0.5761 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 0.5913 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 2.2347 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -2.5500 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 2.2629 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 -1.8871 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 1.1548 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2304 -1.8690 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 0.5316 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 -1.0037 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 2.0353 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 M END > 56973478 > 0.6 > 2 11 5 14 16 13 8 4 15 6 9 12 1 7 3 10 > 33 1 -0.11 10 0.09 11 0.47 12 -0.01 13 -0.14 14 0.47 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.42 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.65 5 -0.57 6 -0.57 7 -0.75 8 0.21 9 0.09 > 3 > 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 17 18 21 22 23 rings 6 8 9 10 11 13 14 rings 6 9 10 15 16 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036558A600000002 > 54.3201 > 45.714 > 10411042 1 17834114143925589238 10688039 33 17894911789511724540 10906281 52 18263663838934507254 11089746 13 18410289224566976573 11186622 174 18336824195685037611 11405975 8 18261958556128708666 11545043 162 17095533923852241889 12011746 2 18409455782585749318 12107183 9 17623297065379579635 12166972 35 18130787875581623352 12236239 1 17989484134353092519 12633257 1 18333729143509217360 128620 24 12535635967854426921 13167372 99 18342177722438693657 13402501 40 18187642471082344157 13533116 47 17703791367194429574 14123256 10 10519981569528622088 14170010 4 18409448080965699345 14251764 18 18334857242196644572 14790565 3 17396992726673568604 15142383 8 17022896826777378236 15183329 4 18412827971182754337 15196674 1 18410294756516658271 15238133 3 18334868207617696108 15527383 91 18260830401648956692 15788980 27 18201722868431876499 17349148 13 17988932179605418208 18335252 114 18337943507761038005 19141452 34 18334011730798458078 19489759 90 17489588956845275443 200 152 18131068247025661735 20157964 124 18342460318343417535 20511986 3 18201986738110819971 20715895 44 18341895169229577609 20832881 197 18113334181174021474 21033648 144 18263351658851794468 21033648 29 17313368055071682509 21033650 10 16772141118183031345 21279426 13 17971183738487669086 21298829 104 18270965635831688809 21344244 181 12468636067945750656 21421861 104 17822278056171181314 21521721 280 8574414444772831678 21774942 28 17773599304829263097 21859007 373 17823123546079428317 22950370 63 7853576807429749615 23402539 116 18272366482190261661 23536379 177 18342737408105894811 23557571 272 13901919907307919394 23559900 14 18343015627149157786 2838139 119 18410569575207138309 335352 9 18410294701251860990 345986 75 18043512933588967384 34797466 226 16056883567218669936 350125 39 18408603647530425437 351380 180 18410012139326651153 3545911 37 18341896286211153343 4017518 198 17418099811100358326 4073 2 18041283273931071227 4214541 1 18410855494852091999 474 4 18409733971674952235 5104073 3 18261956361437181731 5385378 56 16588583090023954969 57724786 102 17603874463058181213 59755656 215 18261391096876111149 59755656 520 17749105608966938651 6328613 192 18262528099627381052 67856867 119 18272366533434833793 9971528 1 18271251534460625470 9981440 41 17328861509494727977 > 454.66 15.73 2.16 0.92 12.74 0.46 -0.16 3.93 -0.47 -1.34 0.16 0.54 -0.03 -0.5 > 973.038 > 257.5 > 2 5 10 $$$$