43955016 -OEChem-04242420463D 53 56 0 1 0 0 0 0 0999 V2000 2.7657 -1.1854 -0.6598 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -2.2465 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -0.3477 -1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 1.6313 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 1.4033 1.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 2.3787 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 1.1531 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 0.3046 -0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 1.3374 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 2.0048 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 0.0088 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 1.0668 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 -0.9260 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7824 -0.2434 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -0.1875 0.7366 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0859 0.5452 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 -1.9129 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 0.9188 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -1.1266 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 1.2021 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 1.1560 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 0.6602 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.3057 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -1.7972 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 0.6644 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -3.9380 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -3.1862 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 1.7050 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 2.2624 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 2.0077 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5363 2.3282 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 2.9065 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -0.5007 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 0.2146 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 0.8560 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1246 1.5631 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1019 -1.8217 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -1.2638 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6500 -0.0447 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1216 -0.9164 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.9054 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 0.9220 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 1.3452 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -0.1367 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 1.8752 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 0.2693 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -3.9222 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -1.2738 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 0.0014 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -5.0181 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -3.6780 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 2.0104 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 3.0705 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 43955016 > 0.8 > 1 207 73 145 163 104 156 201 136 167 195 110 123 127 247 48 232 196 243 186 101 230 52 139 131 93 182 144 254 134 224 220 199 111 90 191 175 240 181 125 26 160 10 78 42 211 216 107 149 210 143 66 128 65 236 96 164 169 170 178 225 261 75 103 154 235 260 122 117 157 259 148 27 108 229 190 83 159 251 23 262 158 246 194 132 228 252 233 114 99 35 138 44 166 140 16 258 20 245 241 180 162 189 141 11 227 98 198 184 89 109 218 86 51 95 179 188 250 124 202 171 72 116 147 255 253 18 248 238 223 153 74 102 5 76 53 40 244 172 92 177 168 129 231 46 59 37 264 82 81 234 203 94 133 56 256 130 219 205 7 152 88 68 50 8 17 155 55 173 4 242 137 79 197 161 77 3 206 62 120 257 119 213 265 209 226 174 113 249 221 142 214 19 135 204 91 9 30 121 115 215 54 146 217 34 22 193 237 97 266 185 112 2 32 45 49 31 25 70 61 187 43 105 151 263 183 58 118 106 60 36 41 57 63 85 13 71 67 200 176 208 15 33 80 87 239 100 212 47 12 165 84 222 29 28 69 24 21 126 150 39 192 14 38 64 6 > 32 1 1.2 15 0.29 16 0.06 17 -0.01 18 0.36 19 0.12 2 -0.65 20 0.57 21 0.57 22 -0.04 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.65 4 -0.28 42 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.73 8 -0.48 9 0.3 > 6.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 4 22 25 28 29 rings 6 17 19 23 24 26 27 rings 6 9 10 11 12 13 14 rings 7 1 8 15 16 17 19 21 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 029EB34800000001 > 63.3004 > 50.778 > 10319688 67 18200291321994439922 10411042 1 17473826121953670898 10835480 77 18262230016186333557 10906281 52 18270132321538164206 11135609 187 18411978065975073345 11136131 41 18261382309115678450 11719270 70 18410283688349071915 12107183 9 18334284341975377218 12422481 6 17458061573062023727 12597179 24 18273218616418294446 12788726 201 17917434185573522232 12925494 130 17840294846988938792 13631057 29 18272082860299862047 13692114 37 18057869432563820494 13911987 19 18409454699674333109 14251764 30 11312051059050274997 14765038 42 18059311894016026963 14767858 380 18272362097049920453 14787075 74 18202566163769811625 14790565 3 18409451409634146389 15131766 46 16662910295395738452 15849732 13 17894630378974905564 16728300 4 17244392246693310162 173720 79 18113897178271966226 18608769 82 18267025136602933675 18681886 176 18335976584153345233 19319366 153 18342168938750714070 20567600 254 18410852161751534100 20775438 99 18130786737505448486 21049683 118 18194374871215662464 21054139 6 18341322379870195239 21360443 126 18334291002968577375 22149856 69 18264796310769119393 22393880 68 18197218036565493765 23516275 137 17202509756984838047 23559900 14 17974287625754296611 23569917 315 18413392012459756910 249057 3 18408042927687988108 27425 322 17531532104857754640 3178227 256 18337400430431177025 335352 9 18411421692607813462 350125 39 18338237196912328361 4073 2 18335706006130474545 4258327 124 17970644084854326740 4325135 7 18342737433859965557 4340502 62 18411702080155918812 474229 33 18408885152940600451 484989 97 18338530676312815710 5171179 24 17484231221472205619 5486654 2 18412825810967302153 59755656 215 18201999945103626301 6669772 16 18343866597879098142 > 561.35 15.12 3.5 1.12 10.67 3.51 -0.05 -10.34 -2.51 -1.2 -0.02 0.16 -0.21 0.31 > 1193.247 > 310.7 > 2 5 10 $$$$