54067947 -OEChem-03292402173D 50 52 0 0 0 0 0 0 0999 V2000 -1.9258 4.3192 -0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -0.3912 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -1.6989 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -3.0572 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 1.0431 0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 0.0554 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -0.8830 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 1.2365 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.2536 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -0.1880 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -2.2848 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 2.5244 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 2.0440 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -0.3426 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -0.8211 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 3.2556 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 -2.4882 3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 3.4958 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 0.7277 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -1.5544 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 -2.0250 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 0.5863 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -1.6960 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -0.6257 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 3.9740 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 -2.7306 -2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -2.2218 -3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -1.0677 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 0.6421 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -2.9481 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -2.6360 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 2.7306 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 1.7573 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -1.8668 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -3.5351 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -2.2288 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 4.4827 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 1.6733 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 -2.3975 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 1.4184 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 -2.6397 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -0.7361 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 4.8663 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 3.7263 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 3.1962 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -3.6098 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 -3.0042 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 -2.9878 -4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -1.9275 -3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -1.3318 -4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 54067947 > 1 > 1 30 12 33 10 46 21 35 40 28 48 31 47 27 20 36 19 49 34 32 38 43 18 5 8 26 44 22 23 17 45 13 37 14 6 9 16 24 15 25 7 39 50 11 29 3 4 2 41 42 > 33 1 -0.36 10 0.32 11 0.18 12 -0.11 13 -0.18 14 -0.14 15 0.65 16 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.72 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.43 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.33 6 -0.18 7 -0.18 8 -0.2 9 -0.24 > 8 > 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 14 19 20 22 23 24 rings 6 5 8 12 13 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 033902EB00000001 > 66.4617 > 40.699 > 10871710 139 18114195098346436184 11477941 20 18267605623097703636 11578080 2 17202178880718808073 11621639 254 18052272971115872836 12160290 23 18197763436860745729 12173636 292 17895772702931425674 12553582 1 18335700597827827754 12788726 201 18259991457044243280 13149001 5 17681266986176954442 14114206 34 18187915205557514207 14790565 3 18048325448428898521 15484559 13 17541364748939361421 17357779 13 18338802346258231426 1813 80 18270396238462072647 18603816 31 16056034611377551662 20602899 9 17629192711094318193 20775530 9 16914800703335799894 21344244 181 17700685173699422973 21421566 26 18273216400019510084 22620623 9 18272080578632939276 238 59 17041457987429356487 26353 1 18196355121105073924 2748010 2 17468481864118475576 394222 165 17247240998910001216 437795 70 17985517105839150061 46194498 28 17546131544394473495 484985 159 16986618380990721622 59025328 239 17555423461093650765 6913067 236 17985812947534101994 > 527.19 7.84 4.89 2.58 9.73 4.39 -1.17 -1.92 -4.71 -6.09 -1.55 -1.28 -3.21 -0.09 > 1133.127 > 292 > 2 5 10 $$$$