59048117 -OEChem-04232421483D 55 54 0 1 0 0 0 0 0999 V2000 5.5245 -1.2673 -0.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 0.3750 -0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2242 2.6330 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -1.6003 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -2.7891 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -2.0000 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -2.4673 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 3.0785 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.3776 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 2.4358 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -0.7967 -0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5198 -3.6844 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 2.1186 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 2.2118 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 2.4096 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -3.3513 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -0.0649 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 1.2427 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 1.1771 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 -4.5520 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 1.5137 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -1.0946 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -0.8841 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -3.5454 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -3.2543 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -2.7190 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -2.5341 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -2.0409 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -1.6928 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 2.4263 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 4.0191 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 4.0604 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 3.9041 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 1.4753 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 3.0843 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.1615 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.4384 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -4.1392 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 1.6069 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 1.4210 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 1.9300 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 3.1791 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 3.1032 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 2.9407 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -2.5891 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -2.9107 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -0.6347 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 1.6609 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 0.5131 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 0.6390 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 -5.3211 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -4.9943 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -4.2525 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 -0.4895 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 0.5624 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 54 1 0 0 0 0 2 21 1 0 0 0 0 2 55 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 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 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 M END > 59048117 > 1.4 > 1 39 139 58 52 69 68 21 7 15 71 19 141 27 3 115 40 120 34 64 114 2 18 75 92 137 41 96 135 29 45 116 57 126 13 72 108 150 9 106 89 35 90 24 134 85 88 94 105 99 5 73 91 83 113 140 77 76 132 33 102 119 6 60 97 20 109 149 80 104 26 123 54 98 127 118 4 133 48 50 32 65 124 12 8 16 122 49 112 38 36 151 148 146 107 110 23 79 51 14 30 129 67 84 74 42 37 145 11 53 101 59 131 47 78 28 82 55 143 111 22 46 25 43 44 136 61 62 95 130 100 117 121 128 17 125 56 144 81 10 87 138 63 31 147 93 103 142 66 86 70 > 13 1 -0.68 11 0.42 14 0.14 17 -0.29 18 -0.29 19 0.06 2 -0.65 21 0.66 3 -0.57 47 0.15 48 0.15 54 0.4 55 0.5 > 15 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 3 2 3 21 anion 3 4 5 6 hydrophobe 3 7 12 16 hydrophobe > 21 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 038500B500000001 > 6.6439 > 40.664 > 10316853 100 18409731742565852601 108634 29 18270689671155262974 10864689 126 18122348978305121127 1100329 8 18410854339146998350 13402501 40 18411699855051791864 13561361 72 18335979869639218035 14251764 38 18337949120539300311 144659 178 18263083365573366093 14647877 51 18268710691742609979 15110567 62 18194965136702610537 15483637 11 18337953510502291707 17093844 170 18413101741573893528 19930381 70 17905607705408337585 20645477 70 18334853905356241536 21304304 249 18265885857888216738 3014063 31 17978227493401059555 338550 245 18335140946472696965 463206 1 18413385432279195901 > 414.56 11.32 6.54 0.84 3.42 3.06 0.04 0.05 -1.53 6.46 0.75 -0.37 -0.02 2.02 > 765.114 > 260.3 > 2 5 10 $$$$