54491493 -OEChem-04172422423D 48 50 0 1 0 0 0 0 0999 V2000 -1.1294 -2.2585 0.4374 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -3.3492 1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -2.3196 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 1.8838 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 1.5037 0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 -0.7225 1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -2.0794 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 0.4949 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -0.0358 0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -0.7281 1.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9758 -0.7899 -0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1168 -1.9500 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 0.4500 1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7903 0.9823 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 0.0685 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 -1.5639 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -3.2346 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -1.2833 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 0.2494 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 0.9265 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 2.2052 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 0.4439 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 1.4817 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 3.0016 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 1.2401 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 2.5190 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 2.8643 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -0.8705 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 1.0786 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 0.6923 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 -0.5803 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 -0.6605 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -1.3880 -3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -2.3630 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -3.0474 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -3.7094 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -3.9879 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -0.4328 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.1311 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -1.0299 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 2.6276 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -0.5334 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 4.0006 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 0.8680 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 3.1404 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 3.2340 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7208 2.8382 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 3.5272 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 4 14 2 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 18 2 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 54491493 > 0.8 > 1 9 8 13 12 2 4 10 3 6 7 5 11 > 31 1 1.1 10 0.32 11 0.36 12 0.11 13 0.05 14 0.58 15 0.14 18 0.66 19 0.28 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 -0.15 27 0.06 3 -0.65 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.65 7 -0.57 8 -0.57 9 -0.59 > 6.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 6 7 18 anion 4 9 10 13 14 rings 6 20 21 22 24 25 26 rings 7 1 9 10 11 12 13 14 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 033F796500000001 > 86.4508 > 59.784 > 10411042 1 17473264271495845259 10863032 1 18409169943199917042 10930396 42 17906154167785332562 10948715 1 18411421747281968518 1100329 8 18335980861856239626 11135609 127 18196639723705062869 11135609 201 18130238111758231953 11370993 70 18341336664224676061 11796584 16 11527666328797600221 11961588 58 18201711911706657745 12011746 2 18336276639215990028 12403814 3 17555752236719518154 12769317 202 18341043009122134321 12788726 201 17468212474847386917 12969540 114 18334564755325058293 13103583 49 11530763666027683269 13140716 1 18334012770148927907 13583140 156 18040727990842082337 13965767 371 18040428867480657725 14142880 1 18118958341731680012 15061688 2 18410859871170520021 15664445 248 17623579648943175143 16945 1 18055941821260922578 17980427 23 18125127547162588442 20197701 30 18342175591818208877 20715895 44 18412544280045682169 21033648 144 18334288769279687133 21304253 335 18260272927836951269 21452121 103 18334575698516729721 22182313 1 18125469567923921135 23227448 37 18338238292028755404 23419403 2 16445289202125942803 23558518 356 17687458379519540512 23559900 14 18343026545357346770 2838139 119 18410852170431717741 3060560 45 18272377425582400276 335352 9 18409451367417209612 34934 24 18335138717463778368 350125 39 18189335676113078036 376196 1 18411136926852606673 4340502 62 18408891750042099893 4371632 12 14474126821154428232 474 4 18341333292986461841 5104073 3 18115035104588729705 58260988 393 18042693990874161259 59755656 215 18409737227476713612 9999458 23 18116153264199652099 > 513.43 9.51 3.78 1.35 7.35 0.84 -0.13 -10.97 -0.52 0.14 -0.13 -0.05 0.76 0.42 > 1093.907 > 288.1 > 2 5 10 $$$$