57345716 -OEChem-05082418553D 61 65 0 0 0 0 0 0 0999 V2000 -1.4245 -0.3279 -0.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2819 -0.6550 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -4.2190 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 2.6007 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 1.0473 -0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 2.4362 0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -2.2723 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 -2.4934 -1.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 1.0220 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 2.0546 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 1.3246 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.4739 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 2.8084 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 2.0850 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -1.2731 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -0.2758 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 -1.2962 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 3.3261 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8409 2.2207 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 1.7897 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 -2.2621 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 -2.3187 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 4.6571 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.2719 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -3.3005 1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 5.1036 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 2.9065 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 4.2180 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -3.2162 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -2.9668 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -3.4374 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -2.2599 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 -3.1766 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -2.0518 -2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 1.5906 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 2.7710 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 0.6004 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 1.4402 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 1.0058 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 2.5561 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 3.5484 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.9001 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 3.0407 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 1.3651 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 2.3458 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3963 3.1044 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 0.9023 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 1.6356 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 2.6327 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -2.3603 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 5.3407 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -4.0700 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -4.0918 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -1.4823 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 6.1398 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 2.1762 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 4.5438 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 -3.9883 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -1.8946 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 -3.5207 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -1.5131 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 3 29 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 27 2 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 7 54 1 0 0 0 0 8 33 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 57345716 > 1 > 1 30 17 9 26 18 15 33 13 27 36 19 5 10 12 6 25 28 35 16 21 20 4 8 14 32 34 23 24 37 29 22 7 31 2 11 3 > 44 1 -0.34 10 0.21 11 0.21 12 0.3 13 0.41 14 0.3 15 0.08 16 0.54 17 0.09 18 0.17 2 -0.57 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.54 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.16 34 0.16 4 -0.69 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 -0.55 8 -0.62 9 0.26 > 7.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 4 4 9 10 11 rings 6 15 17 21 22 24 25 rings 6 6 18 23 26 27 28 rings 6 8 30 31 32 33 34 rings 7 1 5 9 12 15 16 17 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06B400000001 > 118.3645 > 65.996 > 10050765 1 18412823595676657669 10290309 65 18052822734643877552 10305334 12 17534309466164294104 1100329 8 18263936440688255795 11049842 53 18042984231309762004 11513181 2 18198621223392431094 12156800 1 15865170409233641542 12422481 6 18119798369158704648 12788726 201 17759527664220785490 12925494 130 18409448107157561665 14394314 77 17977674099813610592 14844126 61 16896511586112075696 14932702 115 18118432625065863694 15320294 125 17467330654418081384 15351339 4 17756423755605967154 15439362 3 18409721834019187853 15775530 1 18189633798393564587 15927050 60 18269837695150378759 15968369 26 18117279361959275286 16728300 4 17393022350744369979 19311894 1 16468689889827103766 20028762 73 16396929812094774771 20587220 46 15895222394325879885 20642791 35 18338797801866372895 229767 44 17474386254871789208 23559900 14 18412540981388979377 238918 7 17980486981601694102 24771750 20 18262818331567447245 3178227 256 17901412021389040929 3298306 158 18196941178367526356 4403749 210 17763725986601340144 45266715 3 18263620975446094261 463206 1 18264785259201029158 5047190 48 17545045256881219748 5080951 261 17181045305672683032 5171179 24 18338245945766413795 5265222 85 17833841843215145068 532947 4 18410853274000416220 56638632 10 18050588261228924769 9961470 85 18410572882052491793 9980921 221 17474698061219788126 9981440 41 18191864737888515305 > 657.19 11.19 7.88 1.57 3.25 2.62 0.3 2.9 0.93 -11.04 -2.47 -0.41 -0.09 5.2 > 1435.169 > 354.2 > 2 5 10 $$$$