1548972 -OEChem-09042101233D 56 58 0 1 0 0 0 0 0999 V2000 2.1369 -4.7961 0.2375 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 3.8995 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 0.3347 1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 0.9977 -1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 0.7648 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 1.3150 0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 2.7468 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 0.5787 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.4887 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -0.7269 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -0.8060 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 1.2561 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 3.0814 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 3.4659 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.7780 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 0.7852 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -1.8579 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 2.5430 0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1488 1.9103 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 1.8185 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 0.4399 -0.0744 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7526 -0.2743 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 -1.5762 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -2.1024 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -2.4713 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -0.1701 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -3.1224 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -3.4912 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -3.8167 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 0.5630 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 3.1519 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.2979 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 4.1480 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 2.5201 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 2.8780 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 3.1784 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 4.5498 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 3.2763 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 1.7805 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -2.8784 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 2.5477 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 2.0055 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 2.5103 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 1.7782 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -0.1564 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -0.0786 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 -2.3836 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -1.5701 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -2.2301 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -1.2097 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -0.1775 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -3.3752 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -4.0319 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 4.3676 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -0.6075 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 1.4810 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 2 54 1 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 30 1 0 0 0 0 4 56 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 20 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END > 1548972 > 1 > 1 18 17 15 10 41 36 42 43 20 30 27 19 31 3 12 33 39 44 9 5 2 11 16 46 37 26 29 40 28 6 45 4 32 8 38 13 21 23 24 25 7 34 14 35 22 > 39 1 -0.19 10 -0.05 12 -0.11 15 0.05 16 -0.15 17 -0.15 18 0.42 2 -0.68 20 -0.29 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.06 27 -0.15 28 -0.15 29 0.19 3 -0.68 30 0.66 32 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 52 0.15 53 0.15 54 0.4 55 0.4 56 0.5 6 0.05 7 0.26 8 -0.2 9 -0.15 > 8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 30 anion 3 7 13 14 hydrophobe 5 6 8 9 10 11 rings 6 15 24 25 27 28 29 rings 6 9 11 16 17 22 23 rings > 30 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 0017A2AC00000001 > 69.6591 > 61.049 > 10693767 8 17555435577750871943 107951 10 17531528797131966490 11135609 187 18408039619619171352 11578080 2 17533483557386833543 12422481 6 17833520442037296074 12788726 201 18128268958840796545 13140716 1 18267875071822476177 13402501 40 18342460369972631108 14394314 77 18266739091970703648 14466204 15 18410007707052445896 14725015 67 18340763857352712256 14790565 3 18409173186602014428 15420108 30 17840319817643629545 16719943 64 18408604794892919458 17627616 140 18263365781078874522 19591789 44 18123465244658568131 20028762 73 18271802492501749479 20691752 17 17823993224894754203 20775438 99 16328754580876815855 20905425 154 18271523074956388767 23366157 5 18189336775672029123 23559900 14 18198619028627323216 23566358 2 18269552737556278949 25147074 1 18058162818539644041 283562 15 18412824720393755897 3027735 51 18412830183344015705 3298306 158 18410288103559485055 3383291 50 18266739263257997794 340366 18 17896884450847532556 350125 39 18411982477043681625 484989 97 18047474710191954459 5265222 85 18336838588527115964 59755656 215 18411695474754771525 6138700 20 18411138030844123334 6371009 1 18337102453910604804 9709674 26 17979074108922846016 9981440 41 18335145292911477234 > 581.65 11.82 5.25 1.15 9.58 2.38 -0.19 -4.46 3.13 0.44 -0.72 0.13 0.12 -1.09 > 1248.282 > 324.5 > 2 5 10 $$$$