46889088 -OEChem-04262402173D 56 58 0 1 0 0 0 0 0999 V2000 -1.4044 -4.6669 -0.2584 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -1.4502 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 0.8867 -1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -0.3989 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 2.0498 0.2438 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3200 0.4816 -1.1867 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -1.9395 -0.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -2.8161 0.6524 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 0.9282 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 -0.4476 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -0.6436 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 1.8072 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 3.3333 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -2.0532 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -1.5940 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 4.4672 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -3.0656 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -1.6122 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 5.8165 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -0.5572 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -2.2569 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -0.1466 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -1.8464 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -0.7912 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.1456 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 0.0508 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 3.2535 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 1.0658 2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 0.9883 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 1.0217 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 2.0023 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 2.5150 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 3.5007 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 3.3498 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.3636 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -1.5032 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -3.0847 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 4.3078 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 4.5052 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -3.6217 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 6.6154 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 5.8481 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 6.0249 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.0656 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -3.0814 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -2.3635 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 2.2563 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 2.2104 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 -0.8070 3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 0.5148 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 4.2355 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 3.1643 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 3.1902 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 0.6280 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 1.9222 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 1.4239 3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 46889088 > 1 > 1 23 8 17 12 6 20 27 14 13 9 18 26 19 5 25 4 10 2 28 15 24 7 3 16 21 11 22 > 29 1 -0.38 10 -0.12 11 0.21 12 0.64 13 0.27 14 0.44 15 0.62 17 0.5 18 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.28 26 0.28 3 -0.36 35 0.4 4 -0.36 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.81 6 -0.87 7 -0.47 8 -0.49 9 0.41 > 8.8 > 12 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 6 18 20 21 22 23 24 rings 6 5 6 9 10 11 12 rings 6 7 8 10 11 15 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02CB788000000001 > 85.5317 > 60.941 > 10006869 2 18338240482752077709 10369192 42 15334894939824896512 1100329 8 17617678977995471271 11595378 159 18192144022173318162 12173636 292 18340201874204957783 12633257 1 17676768652532591540 12788726 201 18262251026316506081 12978246 48 18409170982708785200 13140716 1 18193840576767633007 13965767 371 17684644333825714504 14081887 123 18340485668116166867 14178342 30 18335414621936257066 14341114 328 18119253002379672190 14787075 74 17251749452045432310 14950920 106 17530965834145664490 15927050 60 15603719098164445247 17974551 9 17973434417247091730 21033648 29 18057304125311313378 21591340 35 17190948155277919664 23558518 356 18195525888175764479 23559900 14 18195543509989301783 376196 1 17842263770990178119 392239 28 17611763587999613250 474 4 17690845562654205349 5895379 119 18409451358706286728 6004065 56 18340487885437539095 7097593 13 17896595094553365034 9849439 229 18197212551328754568 9981440 41 18266453201456181395 > 542.54 9.69 6.45 1.81 7.68 5.91 0.62 5.65 5.34 -8.02 0.15 2.65 0.39 -0.61 > 1118.916 > 314 > 2 5 10 $$$$