2136882 -OEChem-04262403023D 51 55 0 0 0 0 0 0 0999 V2000 3.1251 -3.3113 1.4543 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 1.1768 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 3.5210 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -0.5273 0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.8816 -0.7437 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 2.5559 -0.7099 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 0.4726 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 1.6837 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 0.7807 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.8543 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -1.7574 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -0.3163 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 1.3412 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.3366 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 2.7022 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -2.7875 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 1.3536 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 2.5310 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 0.6615 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 -3.5151 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -2.9981 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 -0.7353 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 1.3981 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -4.4698 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -3.9528 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -4.6884 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 -1.3836 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 0.7496 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 -0.6412 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 0.5733 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 4.5105 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -2.1832 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -1.5839 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -1.1227 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -0.5583 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 3.6222 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -2.4754 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -1.3465 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 2.4826 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -5.0426 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 -4.1282 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -5.4327 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -2.4658 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4777 1.3274 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6009 -1.1459 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 1.1814 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 -0.4374 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 0.5073 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 5.2236 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 4.0527 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 5.0487 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 2136882 > 0.8 > 1 3 16 25 6 17 5 24 26 14 9 18 20 7 23 13 19 2 15 8 22 21 12 4 11 10 > 43 1 -0.19 10 0.35 11 0.51 12 -0.05 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 6 4 7 8 9 10 12 rings 6 7 8 14 15 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B3200000001 > 140.2717 > 52.09 > 10050765 1 18264769858066237505 10190206 1 18053088811893404534 10411042 1 17976537208911462482 10906281 52 18041295330452871065 11014199 57 17836367047080834160 11135926 11 18410848889624823349 11181472 205 18342178809930940097 11421498 54 17989215832558212873 11445158 3 17534061058837478213 11488393 25 18338812103944406491 11963148 33 18261386797789006291 12788726 201 17545869890717921058 1361 2 18337391659511962925 13692114 37 18196922495328802395 14028597 1 17703803491565022457 140371 6 17334210130872640860 14790565 3 18266741474970683617 14863182 85 18408327682954011799 15274700 242 17975673293835764706 15927050 60 18196372735288486294 16728300 4 17679836264826652498 17909252 39 18197222455438514482 18681886 176 18337104695583346872 19591789 44 18265893751241450105 1979834 28 18271230630380289323 20028762 73 18340486758984638500 21197605 99 18190748716269816635 21344244 181 18128838489031535078 21344244 246 18269847436822398086 21521721 280 18196661902546453601 2260408 40 17558268722387951835 23559900 14 18193547871020830577 255183 313 17907589373116706985 38695281 34 18340769342189849679 4017518 198 18270973448719643878 4280585 95 17688301296546925506 4461854 278 17978811313282022587 46194498 28 18266177228142906255 5265222 85 18192724547217960884 5776283 40 18267605644577372964 59755656 215 18261115166427950635 6669772 16 18342746260159969638 6700243 42 16692192089255357014 9658208 31 17983013646380101176 > 604.01 11.87 6.37 1.06 17.19 5.2 0 -5.87 0.59 -9.12 -1.94 -0.52 0.85 0.02 > 1347.292 > 324.2 > 2 5 10 $$$$