60397515 -OEChem-05102408043D 60 61 0 1 0 0 0 0 0999 V2000 -0.9391 0.3793 -1.7284 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 -2.0848 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -1.8787 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.3372 0.1498 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1172 -1.2779 1.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 -0.1504 -0.9737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -2.4664 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 -1.5022 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -2.4726 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -0.1014 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 1.0361 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -1.7407 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 -0.0091 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 2.2659 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 1.2208 -2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -1.1634 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 2.3583 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 0.1174 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 -0.9079 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 3.4823 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 0.8955 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 0.5575 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 0.2988 -2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 -0.8962 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 -0.3617 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 -0.7042 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.1135 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 1.7756 2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 2.5537 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -3.4035 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -2.4560 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -0.6280 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -2.3550 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -2.5251 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -3.3479 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 0.9696 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 -0.4872 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -2.6208 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 -0.8833 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0604 -1.9046 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -0.8836 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 1.2927 -3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.3100 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 -1.9463 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 4.3911 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 3.4449 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 3.5623 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 0.8481 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -0.0379 3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 1.2901 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -0.0501 -3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 -1.4808 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 -1.3246 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9197 0.1250 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5533 -0.9514 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1912 -0.3907 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9086 0.6799 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 2.7441 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 2.1178 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 3.5028 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 6 48 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 36 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 60397515 > 1.4 > 1 157 30 197 183 135 212 106 12 69 213 101 199 163 192 150 59 144 72 85 29 83 215 10 3 113 177 155 131 100 19 121 185 214 89 142 181 136 179 200 86 64 139 62 90 53 153 77 16 206 33 130 160 176 205 11 5 93 168 56 151 154 127 67 14 26 208 108 198 175 195 25 166 117 75 115 112 111 148 54 6 122 196 210 84 172 81 57 18 2 119 134 120 24 167 123 17 124 40 145 48 182 23 203 189 132 152 79 21 190 47 170 71 133 28 52 204 159 141 125 147 78 186 129 143 201 76 161 104 180 27 63 50 171 184 7 61 114 165 188 9 99 22 209 194 43 58 20 137 42 164 46 31 45 174 49 211 169 140 98 87 193 116 138 173 74 82 92 207 118 51 149 103 191 55 102 146 187 60 128 66 91 202 13 94 8 158 110 126 39 109 107 178 156 95 65 34 15 68 88 73 97 41 36 38 105 70 162 35 32 80 96 44 4 37 > 36 1 -0.33 10 0.1 11 -0.15 13 -0.15 14 -0.14 15 -0.15 16 0.54 17 -0.15 18 0.09 19 0.3 2 -0.57 20 0.14 21 0.1 22 -0.15 23 0.29 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.57 36 0.15 37 0.37 4 -0.84 41 0.15 42 0.15 43 0.15 48 0.37 49 0.15 5 -0.73 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.37 8 0.37 9 0.3 > 12 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 3 19 24 25 hydrophobe 6 10 11 13 14 15 17 rings 6 18 21 22 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039997CB00000001 > 77.9484 > 40.597 > 10366900 7 16371011758767782858 11135609 12 16056607517392023582 12107698 1 17989210352274816452 12166972 35 18333449820685609944 12422481 6 17201668613451267857 12467345 10 18338795616055145005 12788726 201 17775295979639294825 13533116 47 18410575119323842116 14068700 675 18199730553726830582 14251757 17 17385996274348657831 144659 39 17060328591938039064 15664445 248 16486126374120694664 17349148 13 18333726892994009378 1813 80 17489585688723387745 192875 21 18413669115221972304 19319366 153 18338220644531213583 23557571 272 16988561265038652738 23559900 14 15357987766924486578 238 59 17967817149979501804 350125 39 18114188557548860386 > 573.97 11.58 3.12 2.32 6.88 1.19 0.18 -5.11 1.78 -3.05 -0.93 1.03 0.7 -1.55 > 1168.903 > 335.3 > 2 5 10 $$$$