2813252 -OEChem-05251315163D 50 53 0 0 0 0 0 0 0999 V2000 -8.1208 -1.2941 -0.4442 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -2.0170 0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 0.7154 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3459 -1.0027 -0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 0.1944 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4717 0.4639 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 0.1179 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 0.1629 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3304 -0.3566 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8265 1.9633 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9610 1.2828 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 -1.1925 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 1.1043 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9599 0.3411 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5748 -0.5800 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 1.1947 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.1120 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -0.5258 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 -1.5164 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 0.7803 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 0.1328 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -0.8676 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.1737 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 1.3190 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 -1.0329 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 1.3394 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -1.0126 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 0.4433 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9406 -0.9009 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 0.7213 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2643 -1.4341 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3899 -0.0824 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9960 -0.1781 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9043 2.1391 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 2.6308 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 2.2628 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9929 2.2926 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1240 1.3245 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -1.9798 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 2.1351 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8945 0.2569 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1881 0.6957 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 2.2074 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 -2.5409 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 1.5721 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 2.2428 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -1.9678 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 1.0938 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 2.2704 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -1.9560 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 22 2 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 13 20 2 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 2813252 > 0.8 > 1 3 2 4 > 34 1 -0.29 11 0.26 12 -0.15 13 -0.15 14 0.23 15 0.24 16 -0.3 17 0.17 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 0.54 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.05 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.55 50 0.15 6 0.14 7 -0.14 > 5.6 > 8 1 2 acceptor 1 5 donor 3 3 4 15 cation 4 6 8 9 10 hydrophobe 5 1 3 11 14 15 rings 5 3 4 15 16 17 rings 6 21 23 24 25 26 27 rings 6 7 12 13 18 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002AED4400000001 > 86.7418 > 40.83 > 10 15 17748545943819044568 10050765 1 18049440349023540291 10299344 5 18272651242685078287 11135609 127 18338516478147896012 11315181 36 18272934917502657385 11524674 6 15841547492690853759 11638347 137 15936687091364997184 12082328 90 17060343985507022681 12089408 11 18408602556761180091 12236239 1 18343581829236788715 12592606 108 9871744693763759241 12664476 115 18335136506373610460 12838862 33 18188194472878745269 13533116 47 17458616762278969578 14118638 360 16153980249430088736 14123256 10 18335138691398276576 14251764 18 18408603660314541586 14251764 46 17894911827944201387 14428016 248 17676496042010002589 14856354 85 16486970713984663773 14933364 13 18343019982525615993 15183329 4 17846502517016593770 15461852 350 18272654584359837815 15510794 2 17704076183175473782 1577012 14 17988649536634980385 15840311 113 18260552251926635804 15849732 13 18413670223429004327 15980000 95 18113903753999896621 16087824 20 18335981970770373557 16120349 18 18409164450437996492 1754911 235 18343018891730608197 18335252 98 18413673513036816567 18608769 82 18410008857728745184 18681886 176 18343012325258206619 21095086 128 16415478259863791463 21150785 3 17847062189952263171 21267235 1 18343023297897633025 21792961 116 15554455058711244867 22224240 67 17894347791580559674 232437 2 18411419505778564342 23516275 137 17488203546383517351 23559900 14 18338793515309722280 246663 6 13614524064771160791 24771293 8 18335988584508014165 249057 3 16271921648931996560 28498 318 10087644797099122448 335352 9 18335422395505283669 33684 2 18409728456420044426 34797466 226 17988929972878633564 3545911 37 18410292510871085712 395649 100 18188489194305678723 4073 2 18187931715380807682 4325135 7 18410011039551117109 4339292 15 16271632500209628159 4625314 4 18131350834040167239 5758199 1 18260550013288377043 59682541 35 17967536791789383361 6081469 158 17167857544159504430 67123 10 18412825798509440791 8209 1 18410855464428403841 9663363 56 16515401868971490693 > 538.68 30.75 1.6 0.8 6.44 0 -0.13 -4.31 -2.8 -0.29 0.07 -0.88 0.02 -0.4 > 1166.739 > 299.8 > 2 5 10 $$$$