65287466 -OEChem-05112417103D 43 44 0 0 0 0 0 0 0999 V2000 2.9133 1.4192 0.4772 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6004 1.4598 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 2.5004 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -0.4937 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -0.6219 -1.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 -1.3580 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -1.2163 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 0.0428 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -2.2773 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 -2.0245 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -0.5713 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 0.0674 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 0.0908 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2582 1.4771 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 0.1863 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 0.8454 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -0.2565 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 1.3350 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -0.8888 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 0.6909 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -0.4067 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 -2.2119 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -0.6290 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 0.5007 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 0.6988 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -1.8011 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -3.2157 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 -2.5395 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 -1.3715 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 -2.9645 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2973 -2.2671 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 0.4401 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -1.1599 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -0.3635 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0078 -0.4957 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -1.4306 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -0.5211 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 1.0918 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9652 2.3638 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 2.1915 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 -1.7471 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 1.0540 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 -0.8949 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 14 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 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 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 65287466 > 0.8 > 1 78 81 44 122 80 129 86 111 50 126 79 134 72 62 137 74 96 116 127 5 133 40 67 118 19 135 39 34 112 113 49 76 120 68 42 43 64 110 114 82 65 69 47 73 63 88 138 6 11 121 84 23 83 123 4 93 58 38 71 75 9 13 115 61 101 105 107 37 17 60 99 90 128 48 18 124 32 70 56 24 95 36 125 85 117 53 20 16 35 98 2 89 22 91 54 130 26 31 103 3 8 92 106 77 57 100 94 12 25 21 51 136 52 59 14 66 119 104 102 33 46 30 131 15 7 55 41 97 109 29 45 28 132 27 108 10 87 > 22 1 -0.08 11 0.27 12 0.06 13 0.45 14 0.66 15 0.2 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 36 0.36 39 0.5 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 2 3 14 anion 3 6 9 10 hydrophobe 4 6 7 8 12 hydrophobe 5 1 5 15 16 17 rings 6 16 17 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03E4352A00000001 > 35.761 > 52.864 > 10299344 5 14129062517016322625 10674148 151 17894911820324750322 10835480 77 18131066073793712224 11036077 4 16370732556588317323 11089746 13 18342453751190709493 11315181 36 16343704361395910075 11524674 6 14345800448597803705 11545043 162 18261678189496166803 11796584 16 18261115196978584010 125118 31 18409730694863533152 13673619 4 8574705807001601999 13878862 14 17203028760885491048 14123256 10 13398628351235148877 14251718 22 10087643697471475998 14251757 52 18114751533762930420 14251764 18 17022624195380909867 14729087 3 18412260627768062889 15142383 8 18412823578196153468 15183329 4 18342175535972961449 15348495 7 18264211481508545338 15461852 350 17917711344302759397 15537594 2 15285350743285853034 15799311 1 14779553387070211891 16079462 125 18130782369364665888 17093844 174 18334855047858844027 17844677 252 18189626101574533369 19489759 90 18410012161028256611 20157964 124 17489592242679886486 20281389 69 18411139138797849657 20511986 3 17489296517044301302 21033648 29 18271229617205701216 21150785 3 11743835880895121216 21267235 1 10737286831265228614 21315763 129 18339923830748744005 21756936 100 18259983769981243267 21859007 373 18340204098533988708 220451 1 16008748030860922386 23081809 10 17677055753826932454 23402539 116 18342454880440229678 23522609 53 16299255469401871102 23559900 14 18060413651183594473 2838139 119 18272086085525058173 300161 21 18272932725967257375 312425 54 17967527995733239130 4073 2 18187931724366082178 4325135 7 11384111946953442857 497634 4 9511472121538544371 5104073 3 17023756752286789497 5385378 56 17822570495709093467 59755656 215 18337113362953450414 59755656 520 17385723604187085059 7062679 117 11312056552365986397 9995097 60 18413952780378790126 999808 66 11097857376476080105 > 414.32 22.18 1.99 1.08 1.75 0.22 -0.2 6.94 -1.34 3.71 -0.16 -0.07 -0.3 1.95 > 838.643 > 244 > 2 5 10 $$$$