60167924 -OEChem-04252403223D 56 59 0 0 0 0 0 0 0999 V2000 2.2507 3.7040 -2.1026 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 3.0280 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 0.7614 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 -0.7297 -0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.1100 -2.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2332 -0.3773 -0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -1.3868 -1.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 2.7587 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 1.8222 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 2.1989 2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 4.0925 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 2.2196 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 0.5714 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 2.0416 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -1.2736 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -2.0762 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -1.5168 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 1.3662 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 -0.2822 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 0.1154 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -0.1396 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -1.8293 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 -1.1467 2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 2.4289 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -3.4131 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 -2.2943 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 1.4101 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -4.1907 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -3.6312 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -1.9707 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6852 -2.3707 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 2.8903 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 2.0871 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 1.2297 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 4.7683 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 4.6292 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 3.9353 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 3.9723 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 3.1842 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 0.2175 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -0.2453 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 1.7128 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.2420 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -1.9019 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -1.1696 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 -2.8248 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -2.1115 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.4706 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -0.7423 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -3.8730 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -1.8738 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 1.6176 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -5.2316 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -4.2363 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -2.4772 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2246 -3.3003 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 14 2 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 21 2 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 40 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 17 21 1 0 0 0 0 17 26 2 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 60167924 > 0.8 > 1 120 26 179 145 121 59 119 184 117 43 150 173 22 101 78 144 17 134 140 110 149 10 182 30 34 157 104 54 52 141 164 95 106 27 192 14 103 198 161 35 5 20 176 93 183 142 7 87 200 122 193 71 89 147 4 41 129 23 162 56 33 2 74 191 72 132 156 167 16 154 46 36 50 13 91 143 169 81 199 159 126 187 178 194 133 196 6 165 124 57 84 86 68 116 146 186 138 158 98 12 3 189 197 80 109 108 135 163 48 160 64 82 127 58 148 113 188 170 70 15 155 92 96 172 69 153 53 45 107 171 73 38 111 18 66 94 195 137 131 62 115 180 76 136 11 25 128 24 77 47 181 123 79 168 88 105 175 75 166 125 130 118 139 37 9 185 19 85 114 83 49 51 177 102 44 8 21 151 190 29 42 99 100 152 39 112 67 31 55 97 40 174 90 65 28 63 32 60 61 > 38 1 -0.19 12 -0.15 13 -0.15 14 0.41 15 0.14 16 -0.14 18 -0.15 19 -0.15 2 -0.87 20 -0.02 21 0.62 24 0.19 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.62 30 -0.3 31 0.08 38 0.4 39 0.15 4 0.59 40 0.15 42 0.15 43 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.42 7 -0.23 8 0.51 9 -0.14 > 6 > 9 1 2 donor 3 15 22 23 hydrophobe 3 2 3 14 cation 3 3 5 21 cation 3 8 10 11 hydrophobe 5 4 6 7 30 31 rings 6 16 17 25 26 28 29 rings 6 3 5 14 21 24 27 rings 6 9 12 13 18 19 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616F400000001 > 105.2562 > 45.815 > 114674 6 18055916743421349233 11552529 35 17765713525576481458 12156800 1 16374620317122580820 12166972 35 18334573534016781654 12553582 1 18271264745748411867 13004483 165 17393602485040776760 131258 38 18120073220895723070 133893 2 17243617189337136444 14068700 675 18411135793107957978 14856354 85 16979836426104764094 15815584 197 17773571975414360353 15968369 26 18119227701143998203 17349148 13 18261960635151381770 17809404 112 18123745361987627415 18336668 15 18335975419974108038 19026451 147 18410292523376822747 19319366 153 18194686088239868119 20626108 58 18261385616255443104 20764821 26 18052805138331670811 20775530 9 18193000322477514315 21304303 282 16671906640946491412 23559900 14 18335410292915151779 238 59 18263096563732961763 3380486 145 17682412342950428900 392239 28 18059000693169779578 404807 78 17174349292665204011 460360 51 18409731747320100641 463206 1 18412826915053829451 5309563 4 18272921722550831891 57527293 21 17537720989723260370 6669772 16 17912073164761739688 > 600.81 9.49 5.38 2.06 11.34 0.48 0.07 -9.03 0.73 -1.36 -0.31 -1.84 1.62 -2.28 > 1314.641 > 328 > 2 5 10 $$$$