70089301 -OEChem-04262421493D 57 59 0 1 0 0 0 0 0999 V2000 5.2854 -0.8814 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 1.5418 1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 0.9446 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -3.5328 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1744 0.2594 -0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -0.0429 -0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 -1.1450 -0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 2.2419 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 0.3332 -0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 2.3071 -0.2408 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 0.2613 1.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6051 0.1893 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6718 -0.1424 0.8007 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4938 -1.2170 -0.2642 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3291 -2.6138 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 0.9102 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -1.2607 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 0.2065 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 0.7804 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4054 -0.2279 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 0.9555 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 0.0700 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7886 0.4263 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 1.0448 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9872 -0.5301 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1124 -1.4295 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 2.8582 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3578 -2.3068 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 -0.4667 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 1.1123 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 -0.4639 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -1.2161 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -2.6816 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2132 -2.9026 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6552 1.5278 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 0.6286 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -2.1941 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 1.4022 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 1.4498 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 -0.8450 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -0.9029 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 -0.5998 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.5670 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9059 1.0842 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8325 1.0975 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 1.6856 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 1.6907 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 -4.4154 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9185 -1.1492 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 -0.6803 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 -2.0750 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1649 -0.8125 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 3.9420 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2727 -1.7064 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3615 -2.9336 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3855 -2.9657 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1069 0.7824 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 25 1 0 0 0 0 5 57 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 27 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 21 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 70089301 > 1.2 > 1 18 48 89 91 39 36 75 28 37 38 84 59 85 78 20 93 43 30 68 19 55 49 47 10 57 76 83 7 33 51 60 67 94 86 70 65 46 40 26 31 29 35 81 79 25 34 58 92 80 88 74 32 5 16 90 87 45 64 12 22 50 21 42 27 13 71 72 6 61 53 69 44 73 77 56 11 41 8 82 9 15 63 17 52 24 14 66 23 2 54 62 4 3 > 29 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 2 -0.68 21 0.41 24 0.37 25 0.28 27 0.47 3 -0.68 35 0.4 36 0.4 37 0.15 4 -0.68 48 0.4 5 -0.68 50 0.4 53 0.15 57 0.4 6 0.05 7 -0.57 8 -0.57 9 -0.87 > 11 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 cation 1 9 donor 3 6 7 17 cation 3 6 8 16 cation 3 8 10 27 cation 4 19 20 22 23 hydrophobe 5 1 11 12 13 14 rings 5 6 7 16 17 18 rings 6 8 10 16 18 21 27 rings > 28 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 042D7A5500000001 > 54.1897 > 97.043 > 11135609 127 12396597251715590022 11607047 141 13110699198451709492 11796584 16 16660652868810371984 12592606 108 18335422366210697619 13685833 64 18409729556433000997 13885169 127 18408602527551380141 14170010 4 18413386553144256385 14216079 64 18410572859870026103 14251764 18 18059859472170744865 15183329 4 15285359483470732645 16120349 18 18131344250103845817 1754908 1 17203324538198079923 1818759 1 18334299769207773043 18335252 98 18411416194780564508 19301679 30 18200315403232736388 19841028 212 18115303359197446571 20721686 124 11314301733725838152 20812841 46 17775562057063375609 21130935 74 18269274564961129738 21267235 1 18411140221182466357 21315763 28 18408605864630108373 22224240 67 11815891258804238837 23569943 247 17904203624781272378 23576562 1 13118862093742530243 3178227 256 18343021107896699031 335352 9 18408325505463569653 3711267 37 9151177593356200599 4340502 62 15123504788341847220 5758199 1 10447927274511257677 59682541 35 18272083928892072793 59682541 52 13551469229429783088 636775 72 10951781760049472123 9937071 3 18410858759686899499 9962374 69 18339918333802411663 > 521.98 32.25 2.57 0.89 80.8 0.83 0.22 20.29 4.95 -2.87 -0.11 -0.54 0.08 2.25 > 1078.95 > 296.9 > 2 5 10 $$$$