53383230 -OEChem-04252409123D 57 61 0 1 0 0 0 0 0999 V2000 3.6601 -2.0328 -0.9521 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -0.6867 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.2867 1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 0.1685 -0.8748 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 1.0020 1.8315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 -0.3670 -2.8155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 0.0921 0.5984 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8013 1.9622 2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 1.2551 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -0.0819 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 1.1421 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -0.7093 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 0.7856 -2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 2.2838 3.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 3.2404 1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 1.3639 2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 0.2530 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -1.8522 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 -0.1721 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 2.2695 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 -0.7431 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 1.5902 -4.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 3.0591 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -2.9162 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 2.7272 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -0.1375 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 -1.2893 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 -3.8921 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -3.5373 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 -0.6788 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -1.2441 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -5.1411 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -0.8239 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 0.1333 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 2.8935 4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 1.3676 4.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 2.8481 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 3.9493 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 3.0194 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 3.7642 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 2.0625 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 1.1120 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 0.4407 3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.7379 2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 2.5325 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 1.3408 -5.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 3.9466 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -3.0000 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 3.3602 -4.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 0.2983 3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -1.7256 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 -4.0858 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 -0.6582 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4823 -1.6566 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -4.9875 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -5.4949 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -5.9293 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 12 18 1 0 0 0 0 13 22 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53383230 > 0.8 > 1 180 163 140 119 98 123 145 18 131 91 160 23 82 92 168 172 81 176 159 166 72 77 97 93 120 128 181 44 127 117 162 87 132 151 86 83 154 121 186 85 122 125 53 70 104 108 167 175 54 137 156 174 45 171 135 10 79 157 129 144 173 126 189 179 40 158 99 170 184 147 31 146 185 124 90 130 136 116 56 187 133 101 169 107 100 141 153 36 5 165 103 142 118 95 42 109 182 30 110 9 32 115 69 111 51 138 52 24 96 149 19 76 49 152 66 134 50 143 41 183 28 161 39 48 25 17 139 34 164 94 67 22 113 35 78 188 114 43 38 148 27 20 74 155 88 190 106 37 177 80 68 84 47 112 105 71 75 62 65 61 46 73 58 63 55 33 15 89 64 12 21 102 57 59 16 13 14 29 150 26 11 6 60 8 178 2 4 7 3 > 40 1 -0.08 10 -0.04 11 -0.15 12 0.19 13 0.23 17 -0.15 18 0.04 2 -0.28 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.18 29 -0.11 3 -0.57 30 -0.15 31 -0.15 32 0.18 34 0.37 4 0.05 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 0.5 8 0.3 9 0.57 > 6 > 10 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 12 cation 4 8 14 15 16 hydrophobe 5 1 18 24 28 29 rings 5 2 10 17 19 21 rings 5 4 6 11 12 13 rings 6 11 13 20 22 23 25 rings 6 19 21 26 27 30 31 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E903E00000001 > 68.7578 > 50.956 > 11443803 9 16887818795543213125 11578080 2 18265894657596217764 11763715 3 17481747115489065002 12058002 1 17406537578027336012 12156800 1 17097755890596215780 131258 43 16226043341548259730 13149001 5 17326576264727633354 13911987 19 16667461066074083526 14955137 171 16298651889406131897 15775530 1 18046039598065997644 15815584 197 17773048659581657195 15878777 1 13284798214339740982 20197701 30 15553608572250130369 20567600 347 16772120365212325433 20600515 1 16626611812172122051 23419403 2 18196634221207436676 23523788 1 17968636264678714906 23559900 14 18115325470052706155 244849 19 18050821378419762765 25222932 49 17200224048604719735 3411729 13 17418098757904123697 376196 1 16700340951921651433 394222 165 16773514494210932139 4616759 239 16750967553055474370 46194498 28 17169291384705967071 484985 159 16898782588498499522 550186 83 15956980063729194307 57527452 28 18123222123507923854 57527573 199 16905804632436169999 7288768 16 17341508002322110648 9841814 1 17631192834693876635 > 635.71 8.04 4.82 4.48 12.54 3.67 0.3 5.77 5.3 -5.27 -2.12 -3.42 -5.73 3.43 > 1394.358 > 348.8 > 2 5 10 $$$$