23723566 -OEChem-04232417133D 57 60 0 1 0 0 0 0 0999 V2000 6.7875 -2.2673 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 0.8627 0.0962 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.7231 0.5202 -0.9767 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 0.0014 0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.4140 -0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7286 2.7353 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 0.4402 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.6838 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.1162 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -1.0645 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 3.6579 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 2.4556 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 3.4160 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 0.0524 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 -1.3155 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 -0.5389 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 0.0388 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 -2.4751 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8250 -0.8667 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 -2.8132 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 -2.0195 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 1.2268 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -1.1619 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 1.2142 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -1.1744 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 0.0138 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 -1.0960 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4829 -0.6887 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 1.6249 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 0.7899 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -0.2884 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -1.3588 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 -1.9344 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 4.6259 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 3.8578 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 3.2460 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 3.3897 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6426 2.1753 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 1.7363 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 4.4233 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 3.5475 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 2.9034 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 0.4869 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -0.9638 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 1.2330 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -3.1037 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -0.2512 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 -3.7058 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4062 -2.3011 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 2.1761 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -2.0941 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.1479 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 -2.1413 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 0.9077 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5192 -0.2127 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 0.0105 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -1.5709 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 3 45 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 23723566 > 0.8 > 4 9 21 23 19 13 10 24 15 12 1 25 20 5 17 2 26 22 8 16 3 14 7 6 18 11 > 33 1 -0.57 10 0.18 14 0.41 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 0.57 28 0.06 3 0.03 4 -0.55 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.45 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 7 -0.33 8 -0.18 9 0.27 > 5.8 > 10 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 donor 4 6 11 12 13 hydrophobe 5 3 7 8 15 16 rings 6 15 16 18 19 20 21 rings 6 17 22 23 24 25 26 rings 6 2 5 7 8 9 10 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0169FE2E00000004 > 93.3685 > 50.92 > 10 15 11743844672408749055 10066227 112 8502657004556234230 10411042 1 18338236085191012229 106641 1 12247680504755810127 11135609 99 18335421322544844150 11315181 36 18113622279206657900 11578080 2 15336351535039326105 1200032 147 15648716135860122117 12107698 1 18408885144530013780 12166972 35 17894633694547266020 12403260 363 18408610262254541892 12516196 113 18342176725995374111 12741549 16 17489586779782387833 12760667 363 18411982472917058147 12788726 201 18334570222723331291 13631057 29 18409446977311981218 13782708 43 18201442446244685350 14068700 675 18260267477365086628 14347332 77 18408602535328639026 14790565 3 17762338021038662605 14840074 17 17632020874313205525 14849402 71 15123213508181867914 14866123 147 18339649949886532569 15082195 135 17750528454227837988 15131766 46 16125531670104211521 15183329 4 15791724213925777786 15188451 53 18333726923538801906 16087824 20 18337672989789757213 17349148 13 17895201016787664324 17492 89 18269558247762494918 17686467 74 18410289251270957400 1813 80 17773897431298585333 19489759 90 18335138657634734656 20721686 146 11959192791212086883 21033648 29 17488724694078362728 21033650 10 16950835921710302093 21236236 1 18340488872119318280 21703447 108 18410283740537584728 21756936 100 14346073063072631469 21792934 111 18273208725319523809 21792961 116 18040994043235076923 23402539 116 18411702097520404197 23559900 14 18188769590438080100 249057 25 17967824834256549052 25025965 108 18129361753193171390 255183 313 18123490293124688513 283562 15 18409167675984244531 2838139 119 14201388396455758871 3004659 81 17895188943603057034 329604 57 18410296946892054581 3383291 50 18334012826279428482 3633792 109 17385439938618433998 4073 2 18339366237110229190 463206 1 18193279808990277647 5104073 3 18201155439365480314 5283173 99 18187639202807313325 56616090 284 18261393377530294459 5718773 13 18409728491128604910 57527585 103 17170712988436182219 5969126 39 18342733018628297509 59755656 520 18044934576275288949 6328613 192 8430313550364266302 6376802 90 18050849914462221740 6698420 124 17482845467206984193 > 555.41 17.86 3.38 1.07 29.43 2.59 0.18 -15.68 -0.71 -4.05 0.46 -0.79 0.14 0.26 > 1208.01 > 303.6 > 2 5 10 $$$$