24879192 -OEChem-04162413313D 39 40 0 0 0 0 0 0 0999 V2000 4.0737 -3.2212 -0.5386 I -2 0 0 0 0 0 0 0 0 0 0 0 1.9685 1.9624 0.2200 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.8907 -0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7607 -0.6038 -0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -0.3637 -0.8556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 -0.6425 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -0.3576 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2326 0.7796 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 -1.3361 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7030 0.8352 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -0.6957 2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 0.7722 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 0.6114 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 -0.3002 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.0367 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -0.5259 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -1.1929 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 1.4976 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -0.7389 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 0.5929 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -1.6391 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 0.0655 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 0.6128 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -1.1270 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 1.3748 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 1.2943 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5794 -1.4316 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 -2.3717 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -1.2581 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9260 0.1896 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 0.5628 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 1.8588 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -0.6267 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8361 0.2906 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 -1.3243 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -1.4890 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 2.5383 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4193 -1.4140 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7714 0.9373 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M ISO 1 1 125 M END > 24879192 > 0.8 > 1 39 55 20 6 67 35 37 18 22 75 66 34 24 76 68 43 70 3 57 41 53 51 44 27 62 10 31 63 38 69 13 4 48 56 25 11 59 23 42 33 36 64 61 16 12 50 77 8 32 46 29 14 60 40 49 17 74 26 45 5 54 52 2 65 71 19 15 47 28 58 21 30 72 73 7 9 > 22 1 -0.08 12 0.71 13 -0.05 15 0.04 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.08 20 -0.15 29 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 5 -0.73 6 0.27 7 0.3 8 0.27 9 0.27 > 7 > 6 1 1 hydrophobe 1 3 acceptor 1 4 cation 1 5 donor 5 2 13 14 15 16 rings 6 14 15 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 1 > 1 > 2 > 017BA05800000001 > 34.4434 > 30.505 > 11089746 13 16271923839481420737 11128504 68 13045946819360481503 11545043 162 17895195541284740729 11796584 16 17676487250507008851 12107183 9 17625833664384842482 12236239 1 17489868262626085726 12596602 18 17846786234346593283 12730499 353 18410857677302100818 13533116 47 18131628954953666882 13675066 3 18334575772079384261 13685833 64 18260270776253365083 14251764 18 18060420244496281647 14341114 176 18342179972600233724 14790565 3 17617660303573282772 14863182 85 18410859867767291710 15142383 8 18335414643089710589 15348495 7 18188776170812917393 15475509 84 17631735954920657256 15537594 2 18273492377860484582 17093844 174 17749383785318867385 17492 89 18196650692961372342 17844677 252 18260553350705007605 1813 80 17603589616499994460 20567600 75 18335417946483524663 20645477 70 18410568453946035886 21267235 1 18341333310936451214 21279426 13 18192426381839530197 21315759 148 18113907082482297523 21315763 178 18060125575105874294 21623969 137 18335704952972450058 22224240 67 18201708609868291858 23035841 295 15285357323756050713 23557571 272 17604141537120019364 23559900 14 18261106396521807961 239999 70 18040997354348614834 26918003 58 18335136509866276009 300161 21 17489580195074977438 314194 84 18343013406719760886 3421961 26 18341611461213238622 351380 3 14201396101742657577 4073 2 18187367661757505915 465052 167 17967525779988939658 5104073 3 18270111298074268472 542803 24 16128659669062912753 7495541 125 16588307232432197068 9995097 60 18410851032301898533 > 411.54 17.08 2.36 1.11 18.49 1.37 0.45 2.86 3.54 -3.55 -0.13 1.64 0.23 1.68 > 820.279 > 248.9 > 2 5 10 $$$$