117461 -OEChem-05112407263D 46 47 0 0 0 0 0 0 0999 V2000 -2.6379 -1.3575 0.0041 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -2.3157 1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -0.2286 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -2.1863 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 0.5685 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 0.3304 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.7421 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -0.9904 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 1.4348 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 -1.5348 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.9671 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 1.1037 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 2.2372 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 1.6792 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 3.0891 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -1.7829 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 2.3579 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 -2.8557 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -3.0933 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -3.6287 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 3.8509 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 3.0973 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 2.1649 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 0.9040 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 0.2546 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 1.7058 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 2.1277 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 2.9204 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6066 1.6379 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 0.9614 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 2.4300 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 3.7999 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 2.4487 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.4178 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.6086 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 3.0679 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -3.4071 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -3.6972 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 -4.6579 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 4.5218 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 3.1637 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 4.4554 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 2.4106 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 3.8772 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 3.5733 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -1.8528 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 2 46 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 117461 > 0.8 > 1 19 21 15 22 24 31 9 25 30 14 29 2 16 12 27 5 11 28 20 13 18 8 17 26 4 10 7 3 23 6 > 20 1 1.49 11 0.14 12 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 27 0.15 3 -0.65 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.5 5 -0.14 6 -0.14 7 -0.01 9 0.14 > 7 > 8 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 10 12 rings 6 8 10 16 18 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001CAD500000001 > 58.1367 > 40.678 > 10930396 42 17402855287959366632 10967382 1 17613435536931887631 1100329 8 18193840332291704450 11578080 2 17916284092205409627 11646440 116 18049166867324307307 11725454 13 17559110094017854636 12293681 160 17979042180067350911 12390115 104 18339938094546838876 12633257 1 18044637734121318824 12788726 201 17977116973835823612 12930653 34 18409450310143422820 13140716 1 18263081033183824034 13878862 14 17829318095674844733 13965767 371 18042117670498006884 14178342 30 18261398861771255060 14787075 74 17913487119260513100 14790565 3 17543927710922891740 14955137 171 17618515280820822783 15042514 8 17756988183682779234 15475509 35 16300938680128525857 16945 1 18117850016773165774 17980427 23 17839717314966594230 20510252 161 18268431407141477256 20600515 1 17832150789418869380 20671657 1 18193841435681561764 21197605 99 18192733163554807313 21304253 13 17835797496316319842 21501502 16 18335703780493630271 21650355 55 17616247426746003908 2334 1 18333733524302305486 23402539 116 17979627163218980750 23558518 356 18409737286909722204 23559900 14 18199748047281231350 266924 87 18337938087052991351 2748010 2 18259987058992704174 283562 15 18266452294706112341 350125 39 18335426737970505334 352729 6 17827931946392151438 469060 322 18119831324231932745 5104073 3 18262527966330342969 5939293 188 17906451030700520606 7832392 63 18121779435023440983 84936 182 18342171138079645224 9981440 41 18335414716066816016 > 438.99 8.07 5.26 1.08 2.2 0.29 0.05 10.27 2.26 0.56 2.06 -0.17 0.27 -0.32 > 908.339 > 252.4 > 2 5 10 $$$$