16219954 -OEChem-03282407143D 72 74 0 1 0 0 0 0 0999 V2000 -2.0956 3.9446 -2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -2.7538 -0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.3702 0.6016 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.8211 -2.0130 -0.2540 N 0 0 2 0 0 0 0 0 0 0 0 0 5.5960 -0.6465 -0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -0.0560 1.1208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4627 -2.5978 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4879 -1.7999 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -1.2474 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 0.4477 1.1309 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1870 0.4361 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -2.6407 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 -3.0354 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -0.0769 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 1.9134 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 -2.4555 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -0.5465 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.0895 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 2.2612 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 2.9093 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.0285 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -0.5714 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 3.6049 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 4.2529 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -1.0410 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 4.6007 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -2.5106 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -1.5431 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 -1.0762 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 0.7763 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 2.8766 -2.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7237 -1.4933 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 1.5697 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 0.7498 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -3.6222 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -2.0943 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -2.1400 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1218 -0.8373 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -1.9061 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 0.3877 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 0.5438 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 1.4169 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 -0.2759 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 -1.6363 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -3.0872 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 -3.2439 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -3.5830 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 -3.7894 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 -1.9694 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -0.5453 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 0.2530 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 1.4628 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 2.6525 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -1.3921 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.5897 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 5.0283 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 5.6491 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4506 -2.9863 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1526 -2.0743 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 -0.2749 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 -1.9336 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3680 1.1485 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 0.9331 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 2.2804 -3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 2.2628 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 3.3291 -3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7259 -1.8319 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3119 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -0.6618 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 2.6297 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 1.2357 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 1.4850 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 31 1 0 0 0 0 2 28 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 27 2 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 22 2 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 20 24 2 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 16219954 > 1 > 1 25 37 80 38 34 116 47 18 90 99 21 117 79 124 84 32 23 126 108 64 107 60 118 20 75 78 88 120 125 103 66 104 24 39 91 51 85 111 128 115 65 92 123 122 19 76 31 41 35 127 8 53 26 129 58 86 73 119 43 52 70 44 54 110 105 94 61 6 68 81 96 30 121 48 3 67 102 114 45 57 13 10 22 28 42 63 113 5 29 59 98 89 69 82 27 71 109 95 9 50 62 4 17 106 112 36 87 33 72 2 15 40 97 12 46 101 100 14 49 56 74 16 77 83 11 7 93 55 > 40 1 -0.36 10 0.56 13 0.41 14 -0.14 15 -0.14 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.09 26 -0.15 27 -0.3 28 0.54 29 0.3 3 -0.81 30 0.3 31 0.28 4 -0.81 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 cation 1 4 cation 6 14 17 18 21 22 25 rings 6 15 19 20 23 24 26 rings 6 3 4 6 7 8 9 rings > 33 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 00F77F3200000001 > 106.9949 > 40.601 > 11069576 57 16978403156261984271 11115154 58 18334855048497062821 12166972 35 18200310073985813611 12788726 201 18334287648045394058 133893 2 17903940077530174697 14068700 675 18334293175863079852 14347332 77 18411139113370924370 14556957 393 17967829244401621556 14856354 85 16988579982516723962 15198563 99 18408601435949166821 15276724 80 18409733967031903508 15439362 3 17762896963402124273 16994733 274 14924206223995930423 1813 80 18339915039093322171 20587220 17 12182626606845305215 20771845 65 17987237910240238867 21033648 144 17973726866529621652 21049683 271 18119815965075252405 21304303 172 18131358505664180465 2132832 1 18187370947876985948 22907989 373 18339918195445917485 23559900 14 17695350270805488482 24771750 20 17251189800568767957 255183 313 18054813701420426329 283562 15 18335140843235375907 3380486 145 18268167383202134929 376196 1 15436494829983976916 4409770 3 18266454317862737421 497634 4 17846230938156275056 5080951 261 17845072009719252406 5081480 168 18120072126231963927 5219985 9 18342178899122374947 5969126 39 18409445882100465647 6086070 43 17677039141689788940 6677587 24 15583112532668618653 6700243 42 17701010732505400556 70251023 43 18410292536192640002 9962374 69 17982731072440791303 > 652.44 14.59 5.33 1.94 15.75 6.44 -0.26 -16.47 -3.6 -5.92 -1.59 -1.47 1.36 -0.44 > 1357.199 > 372 > 2 5 10 $$$$