56929247 -OEChem-05112416313D 44 47 0 0 0 0 0 0 0999 V2000 -0.6426 -1.8971 0.7517 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 0.5202 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 2.6949 0.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -2.8495 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -0.0986 -0.7607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -0.7477 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 0.1378 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.3916 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.1388 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -0.6376 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -0.7556 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 1.1689 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -1.6327 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.2842 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -0.4259 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 0.8632 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 0.5815 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 -1.2834 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 -0.1025 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 1.3910 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -0.4739 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0224 1.7146 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -0.6670 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 0.7633 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1544 -0.3658 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8467 1.0647 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 0.5001 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -1.3635 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 1.8717 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 2.0809 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.4449 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -0.3825 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 1.0005 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 -2.3208 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8242 -0.9002 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2562 2.0941 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8748 2.5603 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8963 1.1569 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 -1.3410 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 1.2118 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8045 -0.8049 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 1.7393 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7419 0.7350 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 2.8820 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 44 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 56929247 > 0.8 > 1 244 184 247 225 69 81 205 253 186 175 29 261 211 125 154 135 240 166 146 55 84 162 163 260 259 237 153 57 191 203 201 51 190 213 156 136 150 233 137 124 228 200 239 34 86 4 54 267 105 126 217 49 41 194 204 33 58 170 143 229 236 149 195 74 269 167 220 97 104 102 209 85 133 60 254 123 23 59 216 198 214 70 100 193 264 243 255 31 231 232 174 110 168 117 11 252 144 114 127 266 67 196 87 50 256 234 80 93 215 182 169 130 111 157 36 246 30 91 151 94 53 61 96 177 140 118 148 221 172 235 5 132 64 141 47 72 66 212 161 249 18 89 245 181 210 21 241 159 119 109 108 14 145 73 27 134 250 158 78 3 45 98 178 171 122 142 199 128 9 71 257 20 83 46 42 129 25 208 48 218 37 248 77 179 164 95 6 63 12 43 116 40 251 82 26 138 147 15 202 115 44 90 155 242 24 52 188 120 32 56 227 183 224 230 75 28 176 113 62 16 121 160 10 192 197 76 88 265 68 185 106 101 206 258 187 112 207 2 263 262 173 131 99 219 8 226 180 238 79 92 103 222 35 268 19 65 7 223 39 189 13 17 38 165 22 139 152 107 > 39 1 -0.08 10 -0.15 11 0.09 12 -0.15 13 0.57 14 -0.15 15 0.42 16 -0.14 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 0.08 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.53 30 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.57 6 0.04 7 0.23 8 0.08 9 0.29 > 5 > 8 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 1 5 6 7 9 rings 6 11 16 17 18 20 21 rings 6 19 23 24 25 26 27 rings 6 6 7 8 10 12 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 0364ABDF00000001 > 80.8511 > 40.669 > 10050765 1 17753058485890176046 100830 39 18412263909123486457 10299344 5 17748827428039830278 10666366 153 17846227640154245716 10674148 151 18333448747418579202 10906281 52 17822588169852924306 10951579 204 18124898784340939076 11135926 11 17676475151674495130 11315181 36 18333452071259165475 11973863 73 16443891783635971440 11991303 11 15338824404882280884 12104220 1 18410289186414139357 125118 31 18340769334333320216 12838862 33 18261381223258526725 13383665 225 18262540117373078820 13540713 5 17533792755771050942 13885169 127 18342458144752524414 13914758 101 18343585135913253082 14251764 18 18186518812921264522 14767858 380 12463570685814561089 14856354 85 17822014237267298039 15021287 119 16805044025308748117 15131766 46 16914232256800101152 15183329 4 17894911845409134606 15301273 46 18343585140561687126 15419008 47 17489864929826975800 15461852 350 17704067430517148351 1577012 14 18335976498180016395 15849732 13 18060700606728446180 15980000 95 17748829626853058660 16087824 20 18041556932959113413 17093844 174 18409448115605097339 17324776 126 15000547682865740761 18335252 114 15698277824767077608 195137 175 18187374250675155484 21033648 29 17987781017671612336 21130935 74 18409728465738843610 21150785 3 11024108754955427632 21298829 104 18408887317187587651 21304253 13 18335701671865557332 21403212 168 17967811627047191451 21521721 280 15430043184257949284 21756936 100 18413668011895659279 22224240 67 18408882945470094826 23522609 53 17532678843571755372 3178227 256 15647057058074849632 335352 9 18040715904577647591 3633792 109 17346045471856030478 4017518 198 18201445779045174238 4073 2 18261115231370048866 4093350 32 18130506345424835462 444735 82 18270398421376890200 44802255 64 17060335211342336637 484989 97 12894486928408599485 5028188 123 18341618179064004798 5047190 69 18343015567025813009 5104073 3 17750239277609555744 5219985 9 17240480317165437004 5381727 24 18186523224997454827 5385378 56 18040712524818479818 5758199 1 18259703384855516442 58083652 198 16805324430849547941 58260988 114 16154286043429931147 5969126 39 14117804587453114019 6058803 2 17390243854811909686 6328613 192 18187373176585223732 636775 72 18343581845557659953 636775 8 11095871693358775349 6691757 9 18412549825708142259 7226269 152 18343302539881811705 999808 66 13406795518994803817 > 536.91 26.67 1.94 1.07 23.1 0.2 0.04 -8.36 -4.86 -3.63 -0.34 1.04 -0.32 0.02 > 1174.687 > 292.8 > 2 5 10 $$$$