24881406 -OEChem-04242422073D 62 64 0 1 0 0 0 0 0999 V2000 -2.1302 1.8521 0.0319 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 5.1573 0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -1.9474 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7474 0.5497 -0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 3.0321 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 1.6953 1.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -3.9604 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 1.5124 0.5467 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 0.2303 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0394 1.9682 0.9108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -2.5234 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 -1.7631 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -3.2267 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -1.0852 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -4.0234 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4656 -0.3424 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 -3.1671 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 3.9348 0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2364 2.9950 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 3.3562 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -3.5387 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 0.7598 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -1.7717 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -0.3798 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 0.5388 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -2.1868 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -4.4757 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.7087 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 2.9440 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 3.2347 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -4.0608 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 2.4106 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 2.7012 -2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 2.2891 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -1.8182 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -3.2724 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -1.0169 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -2.4542 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -2.4819 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -3.9093 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -0.3833 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -1.8385 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 -4.7771 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -4.5523 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2724 -1.0369 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7226 0.0832 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 4.1831 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 3.4406 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 2.8539 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -4.9630 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 0.4801 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.4265 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 -5.5324 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 -2.4081 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 3.0460 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 3.5506 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -4.7905 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 5.6845 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 2.6060 -3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8911 2.1903 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 1.8748 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 3.0054 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 58 1 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 62 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 61 1 0 0 0 0 M END > 24881406 > 1.8 > 1 3 47 41 77 37 59 38 26 17 64 13 49 79 51 71 80 63 23 25 15 36 20 46 78 55 72 2 12 50 58 18 22 74 81 34 27 33 56 32 42 30 45 14 73 57 31 75 82 68 11 6 44 61 66 8 76 52 69 48 29 16 62 54 70 60 4 21 24 5 28 40 7 35 9 53 39 65 19 67 43 10 > 43 1 -0.11 10 -0.39 15 0.06 16 0.06 17 0.57 18 0.42 19 0.26 2 -0.68 20 -0.14 21 0.12 22 0.57 23 0.05 24 0.17 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.57 5 -0.44 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 0.31 60 0.37 61 0.15 62 0.4 7 -0.55 8 -0.42 9 -0.23 > 14 > 12 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 6 8 9 24 25 rings 6 20 29 30 32 33 34 rings 6 21 23 26 27 28 31 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 017BA8FE00000001 > 68.4839 > 60.896 > 10049733 57 18263934242145048385 10653451 467 17974283219434492445 11059048 146 17254286033749382910 11399939 17 18337967691968131181 11513181 2 17698168692516082078 11756154 67 18121788231401215294 12422481 6 18041274478497249989 12677640 9 17911239408673114193 12788726 201 15162358664460869910 13111901 51 18124874810048873119 13561361 72 18118678820917823947 1361 2 18411135788612491873 13947930 73 17899957366756120786 14020679 6 17749677393251597187 14295345 954 18337395916441680193 14784336 7 16541290195642637903 14790565 3 17979635967833099162 15297060 5 17838909475016088016 15320467 1 18412543215082995363 15406563 185 17625849392861503069 21133410 38 18127688455719877671 241686 156 18411423938369371897 245318 6 18047762777858646423 338550 245 18263648527207668661 373842 8 18408890607855131827 4144715 1 18187378657417505739 437795 96 18334007281924073693 4435113 14 17894926143508010665 > 657.26 13.69 8.04 1.53 24.79 1.2 -0.67 -0.11 5.7 -6.63 -1.27 0.13 -1.45 0.14 > 1363.821 > 379.9 > 2 5 10 $$$$