20054971 -OEChem-04242409413D 65 69 0 1 0 0 0 0 0999 V2000 6.4326 -1.0191 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 0.0938 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -0.5511 -0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3199 0.7757 0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8310 0.7873 -0.2773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1014 -0.3821 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4993 -0.1992 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3465 -1.6629 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 1.8361 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -0.4240 0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8355 -1.7393 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 1.2673 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 2.1367 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 -0.9170 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 0.9755 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -1.3952 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -0.3052 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 2.0988 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -0.8953 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -1.3884 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 1.0624 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 -0.0036 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 0.6147 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6370 1.1030 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 -0.4996 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 -0.1655 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7461 -1.2038 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 0.9247 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 0.6606 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -0.1548 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -2.6332 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -1.4855 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 1.9948 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 2.8019 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -2.4800 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -2.1359 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2214 1.8728 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 1.3256 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 2.5052 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 2.8777 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -0.1870 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 -1.8905 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 -0.9872 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -2.4249 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -1.1216 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 0.3000 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 0.0183 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -1.3463 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 3.0670 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -0.8144 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 -0.3021 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -1.9451 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -0.6675 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.8684 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -1.9949 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 2.0549 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 1.4404 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 1.6351 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0127 1.7685 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 -0.0681 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -1.2004 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5936 -0.5276 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4957 0.0239 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3709 -1.5963 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4549 -2.0517 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 53 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 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 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > 20054971 > 0.8 > 1 4 5 2 3 > 14 1 -0.68 10 0.14 13 0.14 15 -0.14 18 -0.29 2 -0.36 20 0.14 21 -0.15 22 -0.06 23 0.28 49 0.15 53 0.4 56 0.15 7 0.28 > 4.6 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 5 23 24 25 26 27 rings 5 3 4 7 9 12 rings 6 10 15 16 20 21 22 rings 6 3 4 5 6 8 11 rings 6 5 6 10 13 15 18 rings > 27 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 013203BB00000001 > 92.1302 > 40.689 > 106641 1 16845283973521377450 10835480 77 18115870870147549252 10906281 52 18340223920287698067 11089746 13 18333447651321067051 11578080 2 12469797272298428740 11719270 70 18411415098984227042 11796584 16 16370730335562763290 12011746 2 18407761430360552737 12166972 35 18335422391633023957 12236239 1 18131632287842760445 12516196 113 18202281403132764889 12596602 18 15554449591476567322 12838862 33 18336532907214613752 13533116 47 17822567205911805378 1361 2 18272654523761213031 13668630 136 17989210343547569839 13862211 1 18410854347768652968 14251764 18 18409448107194283109 14528608 73 18412827992789323175 14856354 85 13118007699892234729 15131766 46 16372715074710799764 15142383 8 16370437856695236142 15183329 4 18334010588811553617 15196674 1 18335426819764606178 15849732 13 17846495941527236501 17349148 13 17989213655220373867 17492 89 18050283674843562402 18608769 82 17895482535621825635 18681886 176 17917421069201861307 200 152 18131350813224752505 20028762 73 18202563973284185126 21150785 3 17846780745087712021 21236236 1 18338518539341723329 21267235 1 18411987931783327748 21285901 2 18270688571337654364 23035841 295 17704353282345036583 23402539 116 18342455937724883741 23522609 53 18127439858860782097 23559900 14 18264204876028614297 23569917 315 18413394224072736134 23569943 247 17770797718461964990 24771293 8 18273212019380494688 255183 451 18124600774220341990 2838139 119 18113614582577875253 29717793 49 18202287991638626380 3004659 81 18186803578228032776 3009799 131 18411417310971070425 335352 9 18334861623944371598 34797466 226 18202008732627722093 34934 24 18408885161203688818 3545911 37 18187366532312722267 4072396 5 18334569140708025090 4073 2 17677057952691939267 4325135 7 18272088288083177645 4340502 62 17095242509904541818 5104073 3 18262525904550576512 5283173 99 17895467021503749845 54039377 194 11599465576727634132 59755656 215 18187649072473315042 59755656 520 17458339771728436291 > 543.91 17.75 1.87 1.16 15.86 0.42 0.18 -0.99 1.83 -0.88 -0.05 -0.39 -0.35 -0.39 > 1167.921 > 300.8 > 2 5 10 $$$$