157009977 -OEChem-03242319233D 79 82 0 1 0 0 0 0 0999 V2000 4.9458 -1.4134 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 4.2463 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 -2.6448 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8562 -2.4424 0.8021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6928 -1.1336 0.6798 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1942 -0.8721 -0.7599 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3558 -1.7217 0.2134 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3066 -2.2829 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -2.4478 2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 0.4674 -0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0304 -0.9454 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.9227 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 -1.1655 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -1.9405 -0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6626 -4.1277 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 0.7091 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -0.4985 1.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1254 1.7080 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 0.3286 -2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 -0.9733 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -1.7837 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 3.0269 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 1.9313 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 3.1545 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 0.5068 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 1.4960 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8941 1.1641 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 2.9592 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 1.9923 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0375 1.2864 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 3.3395 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -3.2922 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.2860 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 -1.7086 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -0.6902 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -2.3513 -2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -3.0455 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -1.8565 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -3.4733 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -0.8139 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.1404 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -0.9800 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -2.6463 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 -2.1992 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -0.6568 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 -2.9544 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -4.4528 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -4.7839 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -4.3208 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -0.2323 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 1.7485 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.6386 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 0.3013 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -0.5902 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 1.1586 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 -1.1910 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -1.1939 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -0.9374 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -1.5945 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -2.7085 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 3.8546 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 3.1321 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 2.0728 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 0.7029 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 0.7305 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -2.1773 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 1.3783 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 0.1299 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 3.6424 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 3.1457 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8843 1.9387 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9778 1.6138 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9444 3.0449 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 2.3196 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 0.6626 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0346 0.9553 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 2.8380 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 4.4176 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 3.0913 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 66 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 67 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 28 31 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > 157009977 > 1 > 45 156 242 47 92 229 244 118 86 237 176 77 123 245 131 148 170 251 241 111 102 165 132 89 69 90 254 83 66 62 60 152 153 199 250 10 33 34 98 74 158 143 194 219 202 238 173 65 6 138 76 141 164 129 223 19 58 136 191 246 14 49 51 240 154 21 46 212 188 196 40 236 64 56 144 187 185 192 29 182 207 193 161 70 35 22 71 178 121 249 127 179 197 216 125 26 114 172 218 31 253 140 116 73 16 163 41 48 75 9 82 13 106 135 166 227 133 15 87 159 183 44 120 239 184 11 142 95 12 28 146 220 180 189 57 52 68 155 107 255 38 126 190 204 112 42 243 169 175 104 221 85 130 97 210 53 139 2 36 67 105 177 80 32 81 247 214 167 222 198 7 43 99 124 24 162 91 168 72 23 108 174 79 103 157 100 230 113 145 88 160 25 54 50 234 17 101 96 252 4 27 61 93 171 151 248 94 109 203 137 122 201 231 110 5 226 215 63 134 224 186 84 37 117 217 20 195 181 8 200 30 55 3 115 233 128 78 211 208 119 150 147 225 213 232 18 256 39 1 59 228 235 149 257 209 206 205 > 10 1 -0.68 10 0.14 16 -0.28 17 0.42 2 -0.57 22 0.06 23 -0.14 24 0.49 63 0.15 66 0.4 > 7.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 5 3 4 7 9 12 rings 6 10 16 18 22 23 24 rings 6 14 20 25 26 27 28 hydrophobe 6 3 4 5 6 8 11 rings 6 5 6 10 13 16 17 rings > 31 > 5 > 4 > 0 > 0 > 0 > 1 > -1 > 095BC8390000002D > 101.9504 > 56.048 > 10439779 11 18194395602585255096 10937287 8 18411702110326334239 11513181 2 18272656791819807398 11578080 2 17487596728286995752 12107183 9 18337379462390606658 12422481 6 17240758454946868101 12633257 1 17603579716674567418 12788726 201 17396435264864437605 12978246 48 18337674105536631849 13103583 49 12180113234332205183 13590594 115 17257947991654468619 13617811 41 18340476808527674073 13835254 42 17537178195223853731 13878862 14 17750493136410627863 13965767 371 18187078464287120494 15001296 14 18408601487452097185 15163728 17 18343306976403849095 15238133 3 18259988197712561462 15475509 8 18338803295873791406 16112460 7 18335697222479775104 19930381 70 15889960449265070763 20715895 44 18343019965197969457 20764821 26 18342448283734921337 21475661 188 18408042913721690486 21716022 299 15122115993075606999 21864079 5 18338801216207137263 23559900 14 18201168689107928062 245318 6 18187377544630514301 2838139 119 18411694358078910271 338550 245 18334577936289844272 3472631 163 18341891896628054367 38570 142 17315383503267261174 44802255 64 17341832367364790820 474 4 18261392200725378291 57724786 102 18113901610683386964 5776283 40 18269017352798286108 5895379 119 18200317585012871216 5951187 136 18271535216507597069 6036956 94 17326894483562142029 6328613 192 18260275179037942388 633830 44 18410569621697358926 6371009 1 18340194190445434513 7288768 16 17968657254135539651 > 626.23 12.36 4.9 1.8 14.37 1.72 0.26 12.43 -0.76 -0.73 -0.46 -0.65 -0.77 -1.09 > 1299.266 > 355.8 > 2 5 10 $$$$