12508533 -OEChem-03282418203D 32 32 0 1 0 0 0 0 0999 V2000 -4.4336 -0.9962 0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -1.9093 -0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 1.1293 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -0.4359 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 0.8391 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 0.7405 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 0.5090 0.2977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0740 0.5813 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -0.8379 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.5866 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 0.2701 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 0.1915 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 1.0388 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 1.3887 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -0.9223 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -0.2354 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 1.1029 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.6797 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 0.8460 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -1.1760 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -0.0027 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -1.6639 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 -2.4417 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -1.9413 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -1.2976 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.0244 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -0.1731 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 1.3580 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 2.4166 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 1.0081 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 1.4247 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 -1.9185 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 32 1 0 0 0 0 2 15 2 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > 12508533 > 0.6 > 1 28 7 29 20 24 11 15 22 3 21 23 25 2 27 16 6 18 9 12 14 10 4 26 5 8 19 13 17 > 15 1 -0.65 11 -0.15 12 -0.15 13 0.16 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 3 -0.62 32 0.5 5 0.14 6 0.17 7 0.2 8 -0.14 > 4 > 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 2 15 anion 3 4 9 10 hydrophobe 6 3 6 8 11 12 13 rings > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00BEDD7500000001 > 31.9588 > 35.58 > 10465860 250 18272647935175359617 10498660 4 8286201626110010355 11031198 65 12613021821184558025 11132069 177 12535348978171480243 11543360 7 17968388934606986676 11769659 78 18260543437608816658 11796584 16 18335138709111506523 12251169 10 17275102864080663740 124424 183 18130501964045957893 12500047 106 18336256856422635573 12644460 14 17773879877498338408 12670546 177 14129355034185373746 12932764 1 17749107764328202044 13296908 3 18202285779714644508 13581323 91 18412547630182846469 13675066 3 18060412487289667668 13705890 14 18260550034926665524 13760787 19 18335145293026930236 14123260 362 10663824130002259051 14252887 29 18131072619603146882 14289901 80 18261674890871963048 14350558 41 18410019844471437686 14993402 34 16298385785895527945 15239191 94 18259702306829189930 15309172 13 16128658535112458268 15653759 3 18272369797614987153 16945 1 16630530647776083860 177051 138 18413112757758565798 17834074 16 18409730646885280279 18186145 218 17968095300504053228 19026448 4 18408037416221814356 19026448 5 18113623382433231676 19422 9 17749108889409011045 200 152 17603866685388858904 20281407 28 18343586239445593152 20645477 70 18335984246015824198 20671657 53 17313383456576323477 21501925 9 18060419122782011892 22485316 2 18113333090162650460 22854114 59 14692573216814227086 23114952 82 12108881368709257499 23402539 116 16009022857423184164 23559900 14 18271244911705359910 26918003 58 18271238327420248778 474 4 13110957652108359114 4990 188 15285357340329291051 568465 68 16916514773222386707 58051976 100 18040716939912237253 76465 3 18129934702209271639 81228 2 17272874016462140864 > 291.97 7.7 1.54 1.21 0.41 0.46 0.07 2.78 0.5 0.49 0 -0.69 -0.02 0.29 > 593.919 > 168.9 > 2 5 10 $$$$