46904863 -OEChem-05052418413D 53 55 0 1 0 0 0 0 0999 V2000 4.5145 -0.3668 -0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 -1.4717 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 0.8139 -0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -0.4084 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 0.9971 -0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2681 2.0615 -0.4846 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9138 2.4977 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 2.9133 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 0.5608 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 2.7140 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -0.4299 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 0.3033 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -1.6052 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 1.3390 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.9702 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -2.1550 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -1.3139 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -2.5759 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.1011 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -1.2082 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 -0.1725 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 0.5274 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6714 -1.6143 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3244 -0.0909 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0292 -1.4458 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 0.4171 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 1.8647 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 2.7048 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 3.0607 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 3.9887 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 2.6426 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -0.3551 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 1.3005 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 2.9033 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 3.6670 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 2.0658 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 2.3350 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.7838 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -1.3648 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -2.6131 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 -2.9393 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0665 -0.5799 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 -0.8752 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3153 -2.2184 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -3.0351 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -2.0777 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 -3.4115 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 1.9493 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -2.2194 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 1.5596 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 -2.5171 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 0.3831 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7294 -2.2154 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 46904863 > 0.8 > 1 30 12 20 18 6 17 15 26 11 13 2 9 8 21 25 22 14 24 4 19 7 16 27 29 31 5 10 28 23 3 > 27 1 -0.43 11 0.78 12 -0.14 13 0.28 14 -0.15 15 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.02 22 -0.3 23 -0.3 24 -0.15 25 -0.15 3 -0.66 37 0.15 38 0.15 4 0.33 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 53 0.15 6 0.3 9 0.14 > 7 > 6 1 2 acceptor 1 4 cation 4 13 16 17 18 hydrophobe 5 3 5 6 7 8 rings 5 4 22 23 24 25 rings 6 12 14 15 19 20 21 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBB61F00000001 > 70.1896 > 30.447 > 10 15 13326846743042326819 10595046 47 18268994357580331733 10670039 82 15285631054585039031 10693767 8 18262231127955375698 11135609 149 17971162929476926694 11135609 99 18201438116580145030 11719270 70 17775849004060646911 12107183 9 18196663899701088321 12107698 1 18409728439424778557 12166972 35 18413389838857580641 12236239 1 18343585161836128265 12516196 113 18411417285348725864 12623949 98 17273990030229857822 13073987 5 18272374217637702881 131258 43 17273441434399517572 13533116 47 18342457075205597016 13540713 4 17243035684713598585 1361 2 18411420570788782626 1361 4 18195808698998905119 13685833 64 18412826871787249042 14068700 675 18342175523336226216 14170010 4 18409728487149726680 14341114 328 8935001451881080917 14347332 77 18410854326774091749 14863182 85 16988573385394210134 15183329 4 18186518778830532075 15849732 13 18131348600826296854 17492 89 18264495168204113266 17857418 61 18413390929858031027 18222031 100 18410859820168956754 18335252 98 18117566347753780707 18681886 176 18342451543398470338 19784866 240 18343588421410201457 20028762 73 18272933799846640926 20612939 158 18261117395442345149 20645477 70 18409449202162958854 21033648 29 8573840448538292598 21267235 1 18412269419402542131 21344244 78 17846770798539983072 22061861 79 18261107491817323671 221357 26 18040995128996600869 22224240 67 11455881451833537574 23081809 10 17988928907694984889 23522609 53 18123503572346045624 23559900 14 18335982072888895249 23622692 118 18412830157363741208 25147074 1 18270698505512919041 29717793 49 18412827984304896669 3004659 81 18409727369925219963 3633792 109 18410290303115737273 397830 11 11743552250277449101 4073 2 17969787568957838074 46194498 28 17749108928222148492 5104073 3 18271535268537419361 5207 123 18408888420967692068 5372103 7 15720545190393509902 559249 180 18342457002934671995 59682541 52 18040711468066107295 6138700 20 18410575059510934323 67856867 119 18342457079516310537 9709674 26 18189343539834161506 9971528 1 18260829332060032348 9981440 41 17471857373438058520 > 492.79 18.14 2.95 0.99 17.63 1.07 -0.04 -11.13 2.54 -4.64 0.49 -0.64 0.04 -0.69 > 1046.709 > 278.6 > 2 5 10 $$$$