3576353 -OEChem-05241321103D 57 60 0 0 0 0 0 0 0999 V2000 -5.4669 -2.6186 0.3501 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -1.4686 0.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -0.3130 -1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -1.2418 0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 -3.8969 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 0.9671 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -0.4495 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 3.6616 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -0.5360 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 5.1022 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.7352 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 1.5461 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 3.0825 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 2.8933 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 -0.1009 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 -0.9743 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 -0.8771 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -2.7409 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -0.7288 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 -0.5641 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 -0.9494 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -0.7847 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -0.5634 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 5.3122 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -1.2081 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -1.1887 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 1.1911 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 -0.9808 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 1.3990 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 0.3131 2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -5.0179 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 5.5308 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 5.6675 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 1.2978 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 0.9600 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 3.6698 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 3.3321 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 -0.2537 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -0.7122 -3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -0.4183 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -1.0968 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.8015 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 -1.5961 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 -0.4123 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 0.1355 -3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 4.9340 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 6.3785 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 4.7952 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.3579 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 -2.2007 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0175 2.0430 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -1.8263 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6081 2.4064 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 0.4750 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -5.9348 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 -5.1321 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 -5.0128 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 25 2 0 0 0 0 5 18 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 24 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 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 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 3576353 > 0.8 > 1 9 7 26 3 19 25 23 11 2 27 24 20 12 28 4 14 16 6 17 18 10 22 15 21 5 13 8 > 45 1 -0.24 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.09 17 -0.05 18 0.64 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 0.37 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.25 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 49 0.06 5 -0.7 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.03 7 0.07 8 -0.14 9 0.1 > 6 > 8 1 24 hydrophobe 1 3 cation 1 4 acceptor 3 2 5 18 cation 5 1 2 7 17 18 rings 6 15 26 27 28 29 30 rings 6 6 8 11 12 13 14 rings 6 9 16 19 20 21 22 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0036922100000001 > 129.1125 > 40.597 > 10 15 17988080114530366506 100830 39 18410005512550946288 10319926 262 18411140200045344062 10816530 145 18341058484236734857 10930396 42 18410570670307630921 10937287 8 17688880731275853973 11059845 2 17902215729685932256 12107183 9 17684362863308119178 12128747 34 18339636751188248810 12422481 6 17168985565769836582 12788726 201 18259988176248729563 14068700 675 18042405905737086167 15419008 145 18337656565602332800 15419008 47 18130509720709500272 15463212 79 18263088708712408051 15484559 13 14322778628894506586 15684970 41 17900830662673137019 15876981 60 18260264195941429269 15950262 2 15623997975985081169 15961568 22 18195815286808629348 16067689 68 17970326154574834698 16990366 60 17828773077536957867 16992779 147 16830389667016883609 18470217 77 18341325664929254945 21033648 29 17775008959627676870 21033650 10 18044969833724800430 21133410 221 17842805980843057608 21859007 373 18128817444282647700 22956985 138 17399233544155105067 23522609 53 17532395101468971116 25019877 29 16845020134113408631 3418910 222 18193004931299507724 3504750 166 18188196659350356858 4144715 1 18411985724497614210 4197921 191 18187087278082159924 4280585 95 18338794641456310219 4366758 6 17897994738949428077 469060 322 18266765557374084769 508706 21 18342172215905900960 6201320 77 12903243237159820024 77296 10 18338234856688259706 9849439 229 17762055446070360857 9981440 41 18046354028933562361 > 621.89 17.06 5.88 1.74 28.47 5.01 -0.64 -4 7.21 -13.36 1.03 2.81 -0.1 1.64 > 1333.132 > 345.9 > 2 5 10 $$$$