45269895 -OEChem-04252413223D 46 47 0 1 0 0 0 0 0999 V2000 0.7717 -1.4702 -1.6186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 0.8917 2.2589 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 0.5931 0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -1.1390 0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 0.4852 0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 -2.1232 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 0.9717 1.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6490 0.1458 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 1.7015 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -1.5988 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 -2.3653 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -3.4322 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 1.9458 2.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 1.4400 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 2.6479 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 2.1249 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 3.3328 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 3.0714 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 -0.3630 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -1.3059 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 -0.2609 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -2.1469 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -1.1016 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -2.0447 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 0.2695 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -1.4058 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 -2.3664 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 -1.3204 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -0.7212 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -3.1817 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 -2.6447 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 -1.4922 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -4.2100 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 -3.8100 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -3.2927 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 2.6664 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 1.4004 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.5109 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 2.8670 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 1.9422 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 0.6264 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 4.0694 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 3.6055 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -2.8871 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -1.0351 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 -2.6994 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 45269895 > 0.8 > 1 65 54 66 61 21 70 10 45 58 3 52 41 53 39 32 47 43 49 67 48 38 37 4 22 69 17 14 11 29 68 46 18 59 19 56 16 15 9 55 20 40 62 30 31 42 13 50 26 7 63 24 25 12 27 64 60 35 36 57 28 34 44 51 6 23 5 8 33 2 > 29 1 -0.18 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.18 20 0.18 21 0.18 22 -0.15 23 -0.15 24 -0.15 26 0.37 3 -0.57 39 0.15 4 -0.73 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.6 6 0.3 7 0.2 8 0.57 9 -0.14 > 6 > 8 1 13 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 4 6 10 11 12 hydrophobe 6 19 20 21 22 23 24 rings 6 9 14 15 16 17 18 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B2C38700000001 > 85.2777 > 40.595 > 10369192 42 17702940483313960192 11370993 70 17701823180812916091 11477941 20 17753080253428050646 11552529 35 17988638558640847882 11578080 2 18270107041694126041 12035759 4 18049462610023821300 12156800 1 17330212457392682631 12160290 23 17389094547550081228 12363563 72 18113337539332096562 12403259 327 17274273733545203145 12422481 6 18127716897415026107 12553582 1 18040719151451253291 12633257 1 17774451460051123082 13004483 165 18116692093563660435 13009979 54 18270136697888318921 13083527 12 18116138051694566936 133893 2 17679041514586659541 13544653 18 18201995577285468643 13583140 156 18050537700958260170 13931106 250 18189324667805885109 14081887 123 18130783438943657938 14863182 85 17763744694923993096 17357779 13 18268972276409379231 1813 80 18260832630625953587 19141452 34 18340493253239148561 20600515 1 18335978761353104091 20626108 58 18263353862380747257 20775530 9 18339640173871196415 21421861 104 18049468099213733787 21756936 100 16558170723260080168 23419403 2 17910638215892590641 23559900 14 18131345302544432944 23598288 3 17316226664839190997 26353 1 17748826332090240068 3027735 51 18123732176733648695 340366 18 18259707805157455813 392239 28 17487890323144411970 404807 78 15446350379695526875 46194498 28 17606948766805578959 57527293 21 18335134246961914968 81228 2 18336552633355592395 > 481.82 8.12 4.14 1.94 2.8 0.74 0.35 -7.25 2.41 -2.34 -1.95 0.23 1.2 0.24 > 995.354 > 278 > 2 5 10 $$$$