53092415 -OEChem-04182406153D 58 61 0 1 0 0 0 0 0999 V2000 -3.0053 -1.8979 -1.9620 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 3.2824 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -1.5386 -1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 2.9963 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 -2.7917 2.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.9676 -0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -2.3806 0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -2.3850 -1.6053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 2.5070 -1.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1331 3.2899 -2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.3624 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.2038 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -0.8806 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 1.0135 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -2.8148 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 3.6414 -3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 -2.6692 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 0.4218 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -1.4724 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -2.2581 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 -0.8212 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -2.8129 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -2.6637 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 -2.1960 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -1.9306 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 2.5966 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 1.1174 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 -1.6848 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 1.7188 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 2.7769 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 1.0212 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 2.0794 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 1.2015 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 1.5675 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 4.2227 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 2.7101 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 0.4331 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.9758 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -3.3869 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 -3.3950 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 2.7391 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 4.2992 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 4.1612 -4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -2.4302 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -1.2912 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -3.0341 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 -2.2708 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 1.9466 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 1.5093 3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3027 0.4395 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9230 -2.4271 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 -1.7433 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6304 -0.6882 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 1.5673 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 3.4583 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.3399 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 2.2184 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 0.6574 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 12 2 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 17 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 17 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 22 2 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 53092415 > 1.2 > 2 42 80 142 195 97 198 44 132 175 26 43 87 183 3 133 104 144 15 105 178 40 200 30 185 141 174 74 140 154 171 53 86 115 45 136 110 125 155 206 16 167 52 10 186 123 169 57 38 85 194 188 94 164 108 100 157 99 184 151 83 47 111 4 207 124 98 193 101 190 153 148 135 60 23 89 173 149 76 162 75 181 119 72 126 49 29 18 6 96 137 31 197 32 118 159 152 113 116 66 204 117 129 61 11 106 54 199 63 130 59 55 107 64 146 69 172 93 177 90 36 39 196 134 180 122 62 95 179 120 82 77 160 68 187 201 33 8 139 163 176 182 203 161 56 12 71 170 73 165 88 13 50 92 158 127 191 143 67 166 138 205 150 1 48 25 91 35 103 145 168 17 81 156 112 37 128 27 189 202 51 20 121 28 19 34 79 131 78 46 147 5 7 14 114 58 22 70 192 21 84 65 109 102 9 41 24 > 42 1 -0.24 11 0.12 12 0.57 13 0.08 14 -0.15 15 0.42 17 0.03 18 -0.14 19 -0.15 2 -0.36 20 0.65 21 -0.15 22 -0.14 23 0.62 24 -0.04 25 -0.04 26 0.08 27 0.14 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 37 0.37 38 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.23 8 -0.62 9 0.34 > 9 > 10 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 20 24 25 rings 6 11 13 14 18 19 21 rings 6 26 29 30 31 32 33 rings 6 7 8 17 20 22 23 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032A203F00000002 > 98.3435 > 50.84 > 11370993 70 18057608668140587328 11513181 2 17916603049482940950 11578080 2 17202464633821035986 12156800 1 17542167564130773145 12422481 6 18341338790291627370 12788726 201 18198070363571156240 13560911 43 17897730009712125779 1361 2 17906734701070469397 19930381 70 17478049823168136055 20764821 26 18190202159641535397 238 59 17256793504307744765 24893992 56 18114452462648306927 25265897 201 17057558883904240959 3052486 1 18336281071643403494 338550 245 18338816571480208977 35225 105 17764538332271804648 463206 1 18340500988923797569 469060 322 18186518787277918709 4742675 86 18129078113751967660 508706 21 18338251395942632666 57527585 103 17970653937351165211 653340 110 18201996633863150224 66674814 147 18262506104977993087 > 644.55 9.25 5.3 2.5 6.54 1.33 -0.4 -1.23 3.97 -3.21 -1.93 -0.86 1.37 -0.03 > 1377.664 > 359.3 > 2 5 10 $$$$