70628497 -OEChem-04242414393D 45 46 0 0 0 0 0 0 0999 V2000 1.2538 -1.6781 -2.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -0.6844 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 -1.0959 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 3.3064 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 4.2194 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 2.1098 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 1.2218 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 -0.0028 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 5.4365 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 3.4201 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.2550 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 0.1320 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -2.3724 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -1.4242 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 -0.9854 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -2.2376 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -1.3033 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -1.0189 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.4755 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -0.9068 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -1.3635 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -1.0791 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -0.9631 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 2.9421 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 3.8992 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 4.5859 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 2.4744 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 1.4965 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 1.8113 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 0.9528 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 6.0854 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 6.0286 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 5.1338 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 2.6778 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 4.0823 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 2.9044 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 1.1020 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 -3.3538 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -0.8805 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -3.1075 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.8821 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -1.6974 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.6844 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 -1.5012 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4075 -0.6083 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 23 1 0 0 0 0 2 45 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 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 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 M END > 70628497 > 0.8 > 2 72 58 82 32 77 80 52 30 81 73 31 25 70 33 75 76 23 17 40 57 10 27 47 71 67 62 26 79 42 36 41 56 66 78 55 34 63 68 4 8 53 69 50 13 48 43 37 12 54 14 38 64 3 7 28 20 65 24 51 6 60 35 44 29 59 19 45 74 22 15 39 16 1 46 49 21 61 9 11 18 5 > 27 1 -0.57 11 0.09 12 -0.15 13 -0.15 14 0.4 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.09 23 0.63 3 -0.57 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 7 0.14 8 -0.14 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 3 5 9 10 hydrophobe 4 4 5 6 7 hydrophobe 6 17 18 19 20 21 22 rings 6 8 11 12 13 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435B49100000002 > 66.6316 > 40.681 > 10074138 170 17614247024226818984 104564 63 18340487768861232652 10688039 33 18261388927707077981 108634 29 17979632338638650749 1100329 8 17761491791995315640 11370993 70 17331950634863241832 11578080 2 17054376901759687586 11582403 64 15013645086333399804 11640471 11 17700418262613563574 12293681 4 18120921829328950701 12403259 327 18114752636799482755 12422481 6 18056773026650632649 12553582 1 18411417345304201236 12633257 1 18188482596560406098 12788726 201 18262244326520971688 13134695 92 18336253647802386852 13583140 156 18117565252352925955 13965767 371 17846215536203403082 14866123 147 17109019133188069074 15338160 23 18194096557841504280 15420108 30 17771898596167967260 17980427 23 17702369844160680094 18785283 64 18048040963058791225 19734167 9 17698731298334140360 21041028 32 18335696114066372142 21197605 99 17982442694981780573 21304304 249 17615684038363332376 21344244 78 18338221743482854346 21665062 11 18339082691363111422 23559900 14 15719393962110155087 3052486 1 18119830031230270996 3383291 50 15600603404540395723 345986 75 17823955884554585218 3886686 26 16539853104149441464 474 4 18051975011125270123 5283268 108 18339654342735528282 5312544 6 17548413061160498191 5939293 188 18268154347296091148 > 455.72 7.66 5.3 1.56 3.83 11.81 0.26 -6.46 -3.75 1.27 0.5 0.12 -0.86 -0.5 > 960.881 > 256 > 2 5 10 $$$$