70649953 -OEChem-05082405193D 58 59 0 0 0 0 0 0 0999 V2000 2.1133 -1.4417 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 -0.2697 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 3.3508 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1196 -0.8892 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8296 1.7751 -1.1925 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.9678 2.2374 0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 1.0762 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 2.0265 -0.0871 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4587 1.2863 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -3.2858 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 -2.5731 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -2.6011 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -4.5356 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 -1.3424 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 -3.7692 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.4027 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 0.8505 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 0.9264 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 2.2024 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.9907 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -0.6126 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 2.0738 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 2.2710 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 1.8938 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.4306 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -5.1921 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 -5.0075 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 3.3498 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 1.6837 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 3.2855 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6356 0.2123 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -3.5412 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -2.5768 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -2.3413 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 -2.8153 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -2.3366 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 -3.2768 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -4.2740 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -5.2549 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -1.5751 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -1.0558 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -3.5336 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -3.9837 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 0.0982 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.2671 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -1.5900 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 2.8898 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -5.5028 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -6.0804 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 -4.5056 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 -4.8359 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 -5.8507 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 -5.2902 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 4.3026 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 2.5367 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 4.1877 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 2.2138 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4661 1.1613 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 23 2 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 9 31 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 26 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 27 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 30 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 70649953 > 1.2 > 1 14 4 13 7 21 24 9 16 6 22 8 20 15 3 19 5 18 17 10 23 12 2 11 > 34 1 -0.36 12 0.28 14 0.28 16 0.08 17 0.12 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 0.13 23 0.54 24 -0.15 25 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.54 4 -0.57 44 0.15 45 0.37 46 0.15 47 0.15 5 -0.52 54 0.15 55 0.15 56 0.15 57 0.37 58 0.37 6 -0.52 7 -0.55 8 0.91 9 -0.8 > 13 > 13 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 9 donor 6 16 17 21 24 25 29 rings 6 18 19 20 22 28 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0436086100000001 > 98.7337 > 66.055 > 11135609 187 18265891355615719077 11135926 11 18263358105613419164 11719270 70 18264201414590512928 12107183 9 17044863711923092537 12645989 146 18054795250151855630 14429380 30 18194122043112256415 14617045 38 18339367357558974049 14659021 117 18265046014838889731 14725015 67 18195525028945636131 15264996 163 18266447897209150575 15320467 1 18194401315071677875 15351339 4 18336251397440743931 15400415 2 18194965145150523012 15927050 60 18339640049812718143 16993438 75 18187938338130649187 17492 89 18052254287448347645 17627616 140 18261948566257142882 18681886 176 18334577937250083072 19930381 70 17545883725092346335 21133410 171 17403960168317822103 22311459 1 18410855421875311745 23516275 137 17059234564994238774 23559900 14 18341324565292066064 325973 47 17617378824137866475 4073 2 18412827993000761568 4616759 239 17917702462395300976 463206 1 18411982429856433509 5309563 4 17979915231493028719 5486654 2 18411424986573766988 59755656 215 18338237046921035796 6376802 137 17702395132975884754 6433294 58 18194120703124242347 > 587.81 15.21 6.88 0.82 14.26 8.78 -0.01 -2.64 1.92 -9.59 -0.97 -0.39 0.33 -0.41 > 1223.776 > 334.6 > 2 5 10 $$$$