44263548 -OEChem-04202407593D 63 66 0 1 0 0 0 0 0999 V2000 3.0077 0.6333 0.8928 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 1.2364 2.7366 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 0.8856 2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 1.1524 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 0.5485 -3.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 2.6402 -3.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.1110 0.5996 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8219 0.7735 -0.7657 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9702 2.4485 1.1636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3974 3.5577 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 1.9824 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 0.0528 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 3.2305 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 2.4477 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -1.9713 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -1.2664 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -1.3259 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 0.7718 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -1.1054 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -1.9855 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 0.1122 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 1.7927 -3.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 3.3225 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -1.0622 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -2.6778 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 -3.0637 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -1.7240 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -1.8633 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 2.9942 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 1.8809 2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -3.1005 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -3.2397 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -3.8585 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -5.3303 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 0.0467 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 2.6273 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 3.7253 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 4.5091 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 4.0571 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -1.9138 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 1.8363 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -3.0613 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 0.7176 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 4.1603 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4613 -1.6506 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 -0.2938 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 -0.5675 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 -3.1728 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -3.4440 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -1.9532 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 -3.5621 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -2.6216 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -3.8415 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -1.1576 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -1.3955 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 3.5450 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 1.4138 3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -3.5712 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -3.8194 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 0.3783 -4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -5.8571 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -5.6893 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 -5.5935 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 5 22 1 0 0 0 0 5 60 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 39 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 44263548 > 1 > 1 16 3 7 13 9 11 5 10 17 14 6 21 4 12 15 19 8 22 2 20 18 > 44 1 1.45 10 0.14 11 -0.12 12 -0.14 13 -0.29 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.01 2 -0.08 20 -0.15 21 -0.15 22 0.71 23 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.11 31 -0.15 32 -0.15 33 -0.14 34 0.14 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.5 7 -0.85 8 0.64 9 0.54 > 6.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 22 anion 4 15 24 25 26 hydrophobe 5 2 14 23 29 30 rings 6 12 16 17 18 20 21 rings 6 19 27 28 31 32 33 rings 6 7 8 9 10 11 13 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A3687C00000001 > 90.5361 > 50.819 > 10064457 181 17616802679775353888 11421498 54 18270407225104220571 11578080 2 17973147445334558444 11621639 254 17102330980688322958 12156800 1 17557456221807078710 131258 43 18271263650437462630 13140716 1 17910658088563338042 133893 2 17678198141849291781 13583140 156 17840008973980962815 14068700 675 18270958067755772066 14866123 147 17405986258914761123 17818456 19 18200878370993878075 17974551 9 17701242638567838787 20775530 9 18336537205759777115 21421861 104 18270695250127499731 21583282 1 17610662671986175588 23559900 14 17896312687921977935 238 59 16880210054561267460 25222932 49 17485636376127147079 25265897 201 16674941898238535658 2818148 4 18125163728098789682 35225 105 17199654187420800688 460360 51 18341344361734238611 463206 1 18125995211886822479 469060 322 18041842792927867338 484985 159 17329415152253829834 57527306 92 17057243559995455912 57527585 103 17620718753799643954 57527585 21 16302086613734717638 6443956 14 18339355374441800210 > 678.94 7.23 5.97 2.91 5.33 3.24 -1.66 7.86 1.06 -1.43 0.63 0.13 -2.82 -2.33 > 1439.872 > 380.2 > 2 5 10 $$$$