21002926 -OEChem-05082422023D 57 61 0 0 0 0 0 0 0999 V2000 4.2797 -0.1881 -3.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -0.1157 0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 0.0167 0.9647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.0958 2.7128 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 0.0656 2.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 1.1758 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -1.1713 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -0.0515 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 1.1390 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -1.2865 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 1.2665 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -1.2478 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 0.0335 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -0.0153 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 1.3969 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -1.7063 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 2.3445 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 -1.8864 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 0.0038 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -0.0804 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 2.6051 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 -2.8032 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 3.5527 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -2.9833 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 3.6829 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 -3.4416 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 0.1082 3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -0.0435 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -0.1269 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8201 -0.1083 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -0.2311 -4.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 1.4538 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 1.9837 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -0.9660 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -2.1516 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 -0.0960 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 1.0435 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 2.0868 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -1.6519 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -2.0265 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 0.5933 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 -1.2173 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 2.2580 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 -1.5460 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 -0.0907 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8481 2.7087 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 -3.1597 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 4.3913 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 -3.4783 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 4.6239 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 -4.2950 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 0.1581 4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 -0.0302 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 -0.1415 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 0.6813 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -1.1355 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 -0.2773 -5.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 44 1 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 21002926 > 0.8 > 1 28 10 37 17 29 26 11 36 31 38 33 40 25 7 23 39 6 41 32 2 34 22 12 3 21 9 35 27 18 19 14 20 24 30 16 4 13 8 5 15 > 44 1 -0.36 10 0.37 11 -0.14 12 -0.14 13 0.41 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.31 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.47 28 -0.15 29 0.08 3 -0.84 30 -0.15 31 0.28 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.27 7 0.27 8 0.56 9 0.37 > 6.2 > 9 1 1 acceptor 1 2 cation 3 3 4 13 cation 3 4 5 27 cation 6 11 15 17 21 23 25 rings 6 12 16 18 22 24 26 rings 6 14 19 20 28 29 30 rings 6 2 3 6 7 9 10 rings 6 4 5 13 14 19 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407AAE00000001 > 126.6348 > 45.85 > 105312 117 18268986493231488405 10670039 82 18334295379213171950 11049842 53 18117556228373540010 11062273 23 18410576181145849267 11101153 10 18190459557111335789 11545043 162 18060418023365245466 12342043 65 17703236242265291575 12616971 3 17240763939298461504 12788726 201 18040998496414718955 131258 43 17904218258055725909 13617811 41 18336543936580165943 13690498 29 18341333387523111317 13782708 43 18060702818600394902 14068700 675 18116139151638471415 14294032 229 18263363604185012085 14556957 393 17676478476131520855 14747281 78 17200806493208741541 14856354 85 18187660149563542251 15021287 119 16371557078144237736 15131766 46 16443928153155290645 15513586 35 17241065270052115205 1577012 14 17967251984450553706 15799311 1 18408890611475197715 16990350 14 17187563841688194017 17844677 252 18342451590669335072 19377110 9 17458064858817636497 21033648 29 17846204566766940096 21033650 10 18337122189232381072 21120745 212 18261121824403038093 22122407 14 15719381807299382495 22182313 1 17846773018330861102 22393880 68 17989485195352653814 2303208 19 17775289386890836366 23559900 14 17917711262909740424 23569914 152 15835930928786492972 249057 25 17603299375985538534 25147074 1 17603581915671072401 25223398 141 18343585153183209102 25269216 80 18264223545829300990 32027 91 16629970915338775934 3610482 184 17895209778399746053 38570 142 16372446630691387686 4058900 60 17766004896575216745 4258327 124 17749111059248691709 46194498 28 17988367095702396068 497634 4 17749379386913725607 508706 21 18272366499175329047 5219985 13 17903348213878691229 6697151 62 16486128371897411910 6700243 42 18268732600149397646 > 612.17 16.28 3.44 2.76 10.85 0.9 -1.33 -1.75 -4.18 -11.44 -0.48 6.85 -0.2 0.32 > 1348.358 > 325.6 > 2 5 10 $$$$