447352 -OEChem-03192407153D 36 36 0 0 0 0 0 0 0999 V2000 1.2538 -2.5173 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.0250 1.1537 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4546 -2.0695 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 3.4606 -0.8401 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4390 3.7562 0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -0.8270 0.7578 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5219 3.0061 -0.3795 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5543 -0.8595 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -1.5908 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 0.4821 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -1.5072 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 -1.9225 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 -0.6211 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -1.1644 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 0.7444 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -1.8866 -2.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 1.1798 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -0.3096 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.5991 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 1.0722 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -1.5006 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -0.6959 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -0.9987 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -2.5336 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 0.3405 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 1.1327 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 -2.5789 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 1.1331 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -2.4093 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 -2.5500 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.9956 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 2.1381 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 1.3757 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 0.5698 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 1.7413 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -2.9914 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 36 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END > 447352 > 0.8 > 4 5 10 3 9 1 6 2 7 8 > 21 1 -0.53 11 -0.17 12 -0.29 13 0.03 14 0.08 15 -0.15 16 0.14 18 0.13 19 0.13 2 -0.52 20 -0.15 27 0.15 28 0.15 3 -0.52 35 0.15 36 0.45 4 -0.52 5 -0.52 6 0.91 7 0.91 9 0.14 > 6 > 11 1 1 donor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 4 8 9 10 12 hydrophobe 6 13 14 15 18 19 20 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 0006D37800000004 > 58.4175 > 55.985 > 10064457 181 16516267213611285723 11578080 2 17198501044541564233 11640471 11 17771076182786705555 12403259 327 17968673665559382483 12553582 1 18336536205696561106 12633257 1 18261407632822123185 13132413 78 18341053024758476048 13140716 1 18339355370183749872 14790565 3 18046639077096943844 15238133 3 18187661166958457997 1601671 61 18270138854056963908 16945 1 18411139117043399567 17093844 170 17688879631574419561 17859628 37 18339373993573181069 17980427 23 18202563982448469511 192875 21 18341896269232134313 19784866 170 18410859828426744394 20739085 24 18334297617049511936 21041028 32 18334010592863992688 21061003 4 18114453556656704582 21524375 3 17479480261835638465 21665062 11 18266198174724276297 22149856 69 16986347987916261659 23184049 59 18272653398700736015 23419403 2 16697537983196849822 23598291 2 18056194923846758494 2748010 2 17694493754934971126 3286 77 17823422776176646635 352729 6 17691390928969136804 4175511 71 18409739477322034654 5939293 188 18340223924614709945 69474 34 18409444782436175536 6992083 37 18201428216332199087 7097593 13 18263087772082697627 7615 1 17842833601549980823 81228 2 17975662071128632292 8509985 295 18114760230860246681 > 372.28 6.38 3.57 1.55 3.47 3.29 0.69 0.07 -4.57 -0.99 1 0.7 -0.85 -0.97 > 770.236 > 214.3 > 2 5 10 $$$$