11625818 -OEChem-05042400563D 49 53 0 1 0 0 0 0 0999 V2000 5.5173 -0.3501 -1.1681 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 1.3277 -0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 0.7866 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -0.7135 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -1.4407 0.7266 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 0.7331 0.8586 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 -2.4174 -1.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 -1.8651 -1.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6153 0.2192 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 0.1112 1.1471 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8080 -0.2149 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -0.1800 2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 0.5294 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -0.8576 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -1.7897 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 0.6323 3.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 2.1009 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -0.4020 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -1.2290 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.2337 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -3.1109 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 2.3558 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 3.1005 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -0.9069 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -2.5528 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -3.4915 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 3.6313 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 4.3759 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 4.6412 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -2.7579 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 0.9689 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 1.1630 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 0.0531 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.2464 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -1.6045 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 1.7050 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 0.4229 4.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 0.3897 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -3.8532 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 1.5743 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 2.9062 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -2.8481 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -4.5192 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -2.9506 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 3.8377 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 5.1629 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 5.6343 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -3.6652 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 1.8850 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 7 44 1 0 0 0 0 8 24 1 0 0 0 0 8 30 2 0 0 0 0 9 24 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 11625818 > 0.8 > 1 26 8 30 25 32 24 14 22 29 27 6 28 13 10 9 4 3 7 15 19 21 18 31 5 20 12 16 11 23 2 17 > 41 1 -0.19 10 0.43 11 0.45 13 0.54 14 0.09 15 0.18 17 0.12 18 0.41 19 -0.15 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.24 30 0.04 31 0.47 35 0.4 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 6 -0.62 7 0.03 8 -0.57 9 -0.57 > 5 > 12 1 16 hydrophobe 1 2 acceptor 1 4 donor 1 7 donor 3 4 6 18 cation 3 6 9 31 cation 3 7 8 30 cation 5 7 8 19 24 30 rings 6 14 15 20 21 25 26 rings 6 17 22 23 27 28 29 rings 6 3 5 11 13 14 15 rings 6 6 9 18 19 24 31 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 00B1655A00000001 > 102.3665 > 61.168 > 10622 236 17608922093677799354 10930396 42 18045192060482530536 10940486 97 18272367581739124695 11045515 52 18336829693037370305 11578080 2 17986372426853891920 11796584 16 17846786191301799103 12107183 9 18270972245986622537 12166972 35 18202565111740382643 12788726 201 18044655287304498034 13004483 165 18266457607612468458 13009979 54 18202572774109491825 13540713 5 17536321337138326210 13590594 115 18335992978101607641 13636023 20 18340197583400545922 13690498 29 17906755613218761590 13692114 37 17473240103741185885 13911987 19 17971216922096107772 14068700 675 18060139842486084554 14681490 219 18333450915385513900 15439362 3 18192432085451240525 17492 89 18267583701305055535 17909252 39 18337666417607877830 18335252 114 18335691695436977837 20626108 58 18272644653841691219 20775438 99 17833530668423479439 21344244 181 17116910319381150133 21641784 216 17751946652233421820 221357 26 18186798054931550613 23559900 14 18200017565137574467 238 59 17902243530281374889 24771293 8 18342453794668299632 249057 3 18411700968402876317 3004659 81 18272650121414537478 340366 18 18341614802781814375 4017518 198 17766563826666257948 4353968 344 18264778658749490686 4409770 3 17832133923314263421 46194498 28 17823409573573279471 463206 1 18335708242843785930 57527358 35 16199056967185669280 5969126 39 18263643970806465454 6004065 56 18265613376314508808 70251023 43 18263933146464482594 7164475 11 18118688717144699790 9981440 41 17400640922938175657 > 589.96 11.04 5.13 1.83 7.51 5.02 -1.48 -12.14 4.41 -2.05 1.89 0.41 0.47 -1.42 > 1319.864 > 312.7 > 2 5 10 $$$$