70188070 -OEChem-04262414353D 56 59 0 0 0 0 0 0 0999 V2000 -4.3321 -2.8824 0.5805 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.2872 0.1819 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -2.4871 -1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -0.8930 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 0.6771 -0.9641 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 0.0782 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 1.4337 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -1.1127 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 2.6186 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 -2.4989 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 2.6622 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 2.0108 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 3.3538 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -2.7633 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8345 2.0510 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 3.3941 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 2.7427 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -1.8389 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -3.5948 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -2.5777 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -1.7462 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -3.5019 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -1.5594 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -0.6297 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 0.3042 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.2271 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -1.5705 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 0.7071 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 2.6012 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 2.0727 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 3.0092 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 -0.0365 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2593 0.0558 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 1.4736 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 1.5277 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 -1.0812 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 -0.9752 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 2.5982 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 3.5526 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -3.2665 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 -2.5590 2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4100 1.4722 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 3.8632 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6734 1.5443 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 3.9319 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 2.7738 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -1.1813 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -4.3280 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -1.2254 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 -2.5854 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.0237 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -4.1540 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7835 -0.0185 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 3.3413 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2803 2.4057 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 4.0672 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 27 2 0 0 0 0 5 24 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 70188070 > 1.4 > 1 18 121 94 53 118 108 30 46 125 89 38 117 107 47 119 11 56 115 36 39 27 109 98 96 126 116 29 85 68 44 123 76 54 111 128 22 16 43 65 82 66 63 127 35 50 62 72 70 106 75 124 104 6 52 32 93 83 57 31 61 86 64 26 7 112 74 101 15 120 48 4 99 77 59 23 49 91 20 114 67 34 10 102 25 3 45 73 105 95 37 42 2 97 17 80 113 55 60 33 69 5 28 14 92 81 12 88 8 84 103 21 100 24 78 110 122 51 19 58 40 87 9 90 79 71 41 13 > 41 1 -0.33 10 0.23 11 -0.14 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.08 21 -0.15 22 -0.15 23 0.24 24 0.2 25 0.04 26 0.23 27 0.66 28 -0.15 29 -0.15 3 -0.23 30 -0.15 31 -0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 9 0.14 > 11 > 8 1 4 acceptor 1 5 acceptor 3 1 8 10 hydrophobe 3 6 7 9 hydrophobe 5 2 5 24 25 26 rings 6 11 12 13 15 16 17 rings 6 14 18 19 20 21 22 rings 6 25 26 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042EFC2600000001 > 71.1874 > 40.669 > 10074138 170 17748828514440008319 10554248 39 16773804654323730326 10838868 49 15719392785663513325 10883706 163 18197782304646977336 10883706 89 18337100169769089330 10904742 38 18188485749419881285 10930396 42 18188499085762613587 11374522 184 18343017809973706245 11387372 6 8935009183196889999 11477941 20 14692568831964394315 12422481 6 18113624473676457932 12717326 25 14418954177965193835 13690498 29 10447931697667975278 13947947 63 17968370161215291552 144659 39 18188208702200446704 14950920 106 16588884497279260248 15350500 185 17895464823018253045 16708801 149 17843407284721783728 1768 210 18202002080272149545 19309040 13 16197930985357729387 19315092 285 14422690512372261467 21599406 157 11887956540854420600 21792965 326 17629750425830837252 21795232 40 18343865528453515737 23536364 44 10879990225205293813 2748736 6 18131064896988412640 2838139 119 17915187810366769583 354706 109 18043795503355966493 3918712 181 18339065000762643461 437795 96 18335138678582784725 484985 159 12973607759779484753 5104073 3 18114450220163493370 6636798 310 16517109525153803123 6697151 62 17625555488239616390 > 628.94 20.11 5.61 2.37 32.37 0.2 0.65 19.46 5.39 -6.37 -0.87 -3.49 0.52 4.46 > 1318.252 > 355.6 > 2 5 10 $$$$