5769210 -OEChem-04262422103D 51 54 0 0 0 0 0 0 0999 V2000 5.6120 1.9244 0.0336 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -1.3996 0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -2.1916 -1.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 -1.5162 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -0.6506 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7578 0.6584 0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 2.3949 -1.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -0.8744 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -1.2293 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -1.6282 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -1.4496 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 1.1240 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 -0.2561 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -0.4736 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -0.6866 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 0.4079 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -0.6519 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 0.3933 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 -0.2270 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4280 1.6776 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0488 -1.1102 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5211 0.8102 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3363 -0.5659 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 -0.4512 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 0.8131 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7572 2.0024 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7104 -0.2280 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 1.4972 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -1.3085 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0743 2.1547 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0275 -0.0755 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7095 1.1160 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -1.7634 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -0.0246 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -1.5229 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.3438 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -0.0403 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 0.6444 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 2.7510 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9159 -2.1868 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5286 1.2180 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1985 -1.2251 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 1.4616 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2719 2.8178 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2503 -1.1778 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -0.5910 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -1.9050 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -0.7781 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6054 3.0824 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5234 -0.8836 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7350 1.2348 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 24 2 0 0 0 0 5 13 1 0 0 0 0 5 16 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 43 1 0 0 0 0 7 28 3 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 28 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 5769210 > 1 > 1 25 101 114 216 229 157 83 159 10 163 93 253 64 45 181 139 116 129 239 62 223 251 30 126 225 202 20 217 134 96 16 26 243 226 192 85 18 13 117 233 108 105 68 170 219 144 49 214 188 143 14 234 244 87 81 200 4 161 230 28 221 231 107 194 222 3 147 186 53 74 44 145 160 187 52 106 172 198 149 180 247 23 122 95 169 164 183 228 111 51 132 120 171 158 246 210 70 142 189 71 204 197 79 155 151 103 240 182 119 178 61 150 121 175 36 41 94 77 138 115 218 196 109 82 91 21 65 43 199 48 137 220 80 201 124 130 127 17 227 42 165 241 184 54 100 148 136 2 133 190 11 168 78 90 88 27 207 6 173 32 57 50 128 9 72 113 60 195 112 232 35 236 162 154 12 176 8 174 248 203 237 179 19 238 40 235 125 193 34 73 152 99 206 211 59 213 37 209 38 5 208 215 98 131 245 15 191 56 102 97 86 55 177 67 249 46 166 47 22 252 212 7 89 76 104 24 75 33 167 29 224 140 205 39 31 123 185 250 153 118 135 110 84 69 58 66 141 156 92 63 146 242 > 46 1 -0.08 10 0.08 11 -0.15 12 0.04 13 0.23 14 -0.15 15 -0.18 16 0.33 17 -0.15 18 0.11 19 0.34 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.12 26 -0.15 27 -0.15 28 0.49 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.55 7 -0.56 8 0.03 9 0.08 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 12 13 16 rings 6 12 13 20 21 22 23 rings 6 25 26 27 30 31 32 rings 6 8 9 10 11 14 17 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005807FA00000001 > 107.394 > 50.835 > 10 15 14562529574915148875 10076449 9 12247680474194848475 10162869 55 14836403645165523336 10190206 1 16773803563501887243 10625338 86 16732696147701404717 106641 1 11314030175379271562 10904742 90 18413106160673423271 11061554 47 18260259751025603548 11135609 99 9511165361930944489 11409948 35 17313659332008230106 12664476 115 18113896061876173916 13383668 1 15410623528563522644 13540713 4 14491849591237220691 14117953 113 17917440826415510996 14150022 121 14779537955854318679 14344974 52 18410009971027296507 14428016 86 18408889525386080505 15247644 1 14189576334311600580 15301273 46 14996281384233736211 15347591 1 17971763425886632808 15461852 350 17775282794305869911 155225 1 18186519883249238609 15840311 113 18259707818079521524 15849732 13 18343304786165252182 15890870 6 18342737404311899109 16087824 20 18260267421356990396 1754911 235 18411416207380714205 1818759 1 10087922981914892432 18335252 114 18412543214835445681 20105231 36 11746929872710132584 20505436 4 18408315588575065571 21057603 130 10519983786227534735 21585481 151 10015572923292571765 21585482 111 17896032149602001253 21792934 111 18411414026302492160 21792961 116 17846784014233648979 21792965 68 18261681381480021465 21895431 317 13038643799838967396 23576562 1 17702372035216674969 249057 3 16487251101369167312 3178227 256 13839986616391189522 3552219 110 12035448328886644686 3633792 109 18343589516985974074 395649 100 18337106865670757879 4461854 278 11746943079112614945 45266715 3 15195296313197606564 4760202 170 17988077911645245760 4874694 18 16845855698963845246 57303763 39 10881985877512275632 57527306 92 18334011692281025709 57527452 28 10519985976170797273 5937810 71 18129947759685818561 59682541 35 11386369257452703388 6009941 240 18041003972292098234 6081469 158 17561366171619122848 636775 8 16343415194876292071 6691757 9 16701751539277769799 9663363 56 18408323286358135274 99344 41 18342459244285621879 > 629.84 34.99 2.09 1.27 13.76 0.6 0.14 17.45 4.98 0.7 0.38 1.14 -0.47 -0.47 > 1365.132 > 344 > 2 5 10 $$$$