52918505 -OEChem-04242401543D 70 73 0 0 0 0 0 0 0999 V2000 2.0224 -1.0421 2.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -3.0456 -1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 1.7046 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -3.4634 0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 0.2080 0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -2.0580 0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -2.1007 -0.9599 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 0.2971 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 1.3817 1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -0.8106 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -0.9666 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -3.2830 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -2.0707 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -3.1795 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 2.4079 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 1.4790 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -0.7455 -2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 1.5459 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 0.4337 -2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -2.9310 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -3.3321 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 3.6938 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 2.0764 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -2.9875 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -2.8352 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -3.2361 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 -0.6640 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5389 -1.8838 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 4.3167 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 4.6482 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 3.0308 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 0.6297 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -2.8864 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 2.9444 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 5.3377 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 3.4599 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 3.9263 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 1.7850 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.0872 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -3.4794 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -4.1471 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 2.3687 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -1.6039 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 2.4656 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -2.8243 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -3.5249 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 0.4828 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 3.9814 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 1.0836 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 -0.7963 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1788 -0.5735 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -2.6739 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -3.3532 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1078 -2.7755 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -1.7664 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 5.6481 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 2.7598 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 0.5680 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5034 0.7830 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -1.5956 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 2.8115 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 5.3505 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 5.1267 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 6.3369 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6496 2.8207 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5619 4.4678 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 3.4883 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 3.5259 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 4.8910 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6761 4.0896 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 32 1 0 0 0 0 3 34 1 0 0 0 0 4 33 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 7 60 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 30 1 0 0 0 0 22 48 1 0 0 0 0 23 31 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 52918505 > 1.2 > 1 39 108 14 87 136 141 132 114 199 158 172 6 34 220 177 228 155 64 90 129 55 125 137 210 142 61 150 208 104 174 81 201 178 215 237 171 162 91 173 29 19 159 8 223 200 53 206 79 117 73 138 218 214 58 196 121 227 106 202 165 156 187 192 43 189 191 176 219 123 186 234 26 63 67 195 57 182 170 84 163 145 233 221 76 131 69 118 112 5 147 146 205 230 207 149 98 99 194 168 188 224 48 193 222 225 120 238 175 143 153 217 56 35 110 83 140 113 33 213 154 181 139 157 184 216 88 160 126 204 209 66 11 180 24 151 96 161 115 70 45 231 203 183 166 3 116 105 18 85 31 94 102 197 190 52 198 226 7 119 37 135 62 179 185 23 169 212 211 21 47 127 111 75 4 68 134 236 103 51 71 148 164 152 144 54 59 13 122 100 72 38 28 133 30 167 49 89 22 107 12 109 86 10 42 235 36 25 95 101 9 232 50 229 80 46 2 65 17 74 27 130 20 40 44 60 128 77 41 92 78 16 93 32 97 82 15 124 > 47 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 28 0.3 29 -0.14 3 -0.56 30 -0.15 31 -0.15 32 0.28 33 0.54 34 0.28 35 0.14 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 52 0.15 53 0.15 56 0.15 57 0.15 6 -0.42 60 0.37 7 -0.73 8 0.12 9 0.44 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 34 36 37 hydrophobe 6 14 20 21 24 25 26 rings 6 15 22 23 29 30 31 rings 6 5 6 8 10 11 13 rings 6 8 10 16 17 18 19 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032778E900000001 > 95.874 > 50.772 > 10439779 11 18265872778874225843 10556698 54 18411692219106121773 11170278 133 17901664861048870421 12128747 34 18340769351122617941 14017579 90 17465366535176328172 14040221 275 8357423501907898252 14537116 161 18342733006196991967 14747282 140 16034668253308767233 15150950 15 18116732733504934513 15274700 21 18261971721453834563 15320291 9 17832691754073226485 15320467 1 18121768694080256681 15406563 228 17685213872549138164 16988056 13 18127136496719388756 18365409 1 17835525917097389462 20764821 26 18192692472322539993 21133410 62 18189915119241998641 21857420 4 18340211907407142020 22019808 48 17335062253266201113 23516275 100 17762604489347017117 24941158 1 16414617406314669488 325973 47 17905035208249318401 3552219 110 17533462774699458744 4066623 53 18343024372378065574 437795 70 18272099304843233509 46194498 28 17479189999541151598 5081480 168 17696508391134355982 508180 173 18343028804214576978 5776283 40 18192721256777159228 > 723.02 14.06 7.89 2.11 18.48 5.81 0.52 5.09 9.07 5.5 -1.99 -2.42 -0.23 1.67 > 1547.702 > 399.3 > 2 5 10 $$$$