70452405 -OEChem-04262420263D 49 53 0 1 0 0 0 0 0999 V2000 -5.6819 -1.0169 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 2.0512 1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -3.1997 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 0.8061 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 2.0328 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 -3.7016 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -2.0498 1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -1.3377 -0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.5791 0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 1.0546 0.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1534 0.1879 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 0.0196 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -1.9623 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -0.8003 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -1.1252 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 0.3623 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 0.7933 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -1.9999 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -0.7276 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 1.7462 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 -1.7506 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 0.2789 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 0.5227 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 1.6567 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -1.9711 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 2.6317 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 0.6615 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 2.8840 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 1.9048 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -2.5461 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 3.0154 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -2.3999 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -2.7303 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 1.8513 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0434 1.0155 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 2.3759 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 -1.8641 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -2.7458 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 -2.7552 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -1.7857 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 3.3232 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 3.2470 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 2.0566 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 2.6753 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 -0.1857 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 3.7709 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 3.9910 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 1.1631 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -4.0738 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 48 1 0 0 0 0 6 30 1 0 0 0 0 6 49 1 0 0 0 0 7 30 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 17 34 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 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 31 2 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 31 47 1 0 0 0 0 M END > 70452405 > 0.8 > 1 3 2 > 35 1 -0.43 10 0.48 11 -0.14 12 0.08 13 0.44 14 -0.14 15 -0.12 16 0.34 17 -0.15 18 0.62 19 -0.14 2 -0.68 21 0.42 22 0.66 24 0.31 25 0.2 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.66 31 -0.15 34 0.15 4 -0.57 44 0.4 45 0.15 46 0.15 47 0.15 48 0.45 49 0.5 5 -0.53 6 -0.65 7 -0.57 8 -0.47 9 -0.62 > 3.8 > 15 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 30 anion 5 8 12 13 14 16 rings 6 1 10 11 15 21 22 rings 6 23 24 27 28 29 31 rings 6 8 11 12 15 17 18 rings 6 9 14 16 19 23 24 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043304B500000001 > 88.6931 > 76.432 > 10 15 18259989292639376977 10411042 1 18051134692970681734 10595046 47 18342176712925758383 10906281 52 17970077836492089652 1100329 8 18338795607344306826 11135926 11 18337661002070881828 11405975 8 18411981338760888059 11578080 2 17604691289181966894 11595378 159 17385991876096983581 11756154 67 17979637832577691670 12107183 9 18124881148713766347 12403259 415 18335141956096005685 12788726 201 17275117093349819697 13073987 5 18410296912885575123 13140716 1 18410576175685453667 13583140 156 18188503461352631769 13785724 45 17982459191956608094 14739800 52 17917418882900341784 14790565 3 18341900687977703271 14849402 71 18333733537983454256 15196674 1 18412263930460705143 15250474 111 18271512208405060038 15475509 35 17023463045496415570 1577012 14 18202567268193539497 15927050 60 18339080518706681134 16112460 7 18270411498581011897 16992752 21 17977953381128273702 17349148 13 17774720866121894763 17492 89 18410854390740314775 17844677 252 18336831888050495069 1813 80 17022623078383367548 18608769 82 18196094567441868275 21033648 144 18410569604559200941 21033648 29 18337096909198106877 21133410 171 16906312465338669774 21236236 1 18199750413670840455 21315764 268 18335981995853777429 21421861 104 18261100864904384170 21781055 127 16629420055016789387 21859007 373 17678439880121208173 22393880 68 18272093863578475412 23559900 14 18131357375908738670 25147074 1 18200865270589459470 335352 9 18267866086176198535 3411729 13 18410857690102372846 350125 39 18340770437369515405 3545911 37 18341898536236388020 3680242 22 18341620269584248307 376196 1 17485080036518894336 4073 2 18189623902472423250 4093350 32 17275107215863801278 4144715 1 18262246533918111571 4340502 62 17676206901096559866 5104073 3 18409454682768348875 59755656 215 18411140272843432260 > 586.92 14.85 3.77 0.99 2.58 0.94 0.07 -4.38 2.54 -3.81 -0.16 0.79 -0.15 -0.31 > 1327.473 > 305.2 > 2 5 10 $$$$