60219111 -OEChem-04262411113D 39 42 0 0 0 0 0 0 0999 V2000 0.5467 2.3108 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -0.3709 -1.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 1.3780 0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 0.9413 -1.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 1.0261 0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 0.8665 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -0.6784 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 1.5204 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 0.4288 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 0.7093 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 0.2210 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 -0.6353 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 -1.2088 -2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -0.3156 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -1.7959 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 1.3673 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 0.4390 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 0.1855 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -1.5739 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 -1.7689 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 -0.6723 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 -0.7534 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 -1.6206 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 1.4348 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 2.5883 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 0.1755 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 -2.0534 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -1.5761 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 -0.6191 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 1.7463 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -0.8008 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -2.6518 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 1.2861 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 0.8601 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -2.2559 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2233 -2.6182 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3601 -0.6806 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 -0.8070 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -2.3424 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 60219111 > 0.6 > 1 58 71 92 85 61 39 15 17 41 67 84 56 63 13 32 78 76 53 22 74 9 69 51 28 79 75 14 35 37 81 42 60 91 16 70 66 77 59 80 30 64 72 62 49 52 27 8 45 20 50 18 11 31 88 57 43 24 34 47 87 23 36 44 89 86 12 73 26 19 46 7 38 29 48 5 55 25 40 90 2 54 10 68 4 33 83 21 82 3 65 6 > 33 1 -0.57 10 -0.24 11 -0.15 13 0.26 14 -0.15 15 -0.15 16 0.71 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.37 3 -0.57 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 5 0.03 6 0.01 7 -0.15 8 0.48 9 0.23 > 4 > 9 1 1 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 6 cation 5 2 3 6 7 9 rings 5 5 10 11 12 14 rings 6 11 12 18 19 22 23 rings 6 7 9 15 17 20 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0396DEE700000001 > 40.1354 > 45.87 > 10 15 16559033817679532019 10319926 262 17560257876645888087 10498660 4 9295290547046047926 10554248 39 9151175377210273872 10692045 39 15266517126930327854 10928967 22 18187353346531716746 11089746 13 9223228534193472076 11370993 144 17131834235681418398 11545043 162 18334287647950447936 11552529 35 16771801472538490166 11796584 16 17679287586759359138 11809386 21 17241035514122399193 12596602 18 17203610397455477442 12633257 1 17560803272735687381 13103583 49 17918278657658116137 13690498 29 12685673195211002401 13914758 101 18342173363721666773 14123256 34 17967259697299603834 14251757 5 14852186072828703033 14251764 30 18040437689422851650 14341114 176 17418095408346661872 14528608 73 10809343360246095826 14849402 71 17773023371384820592 14950920 106 17775282802631956763 15183329 4 12251895980654326584 15188451 53 18271242833152574975 15238133 3 14045733838489202042 15348495 7 17989203776146935434 15537594 2 18411135810288243038 16110190 28 17917430951431096180 16994733 274 13757203347630522858 17780758 139 18272933808578324649 1813 80 18114187440440814628 193927 3 17967817153942237773 19958102 18 15285358388754992722 20281389 69 12895068522598728582 20775438 99 14854160907428706586 21054139 6 16081365225136178386 21150785 3 16370734725536485446 21307412 95 15719677684298689731 21401589 2 13758082909102118103 21403212 168 18272376318213976385 21637258 2 17675924313269482583 221357 26 13695588853784888542 22393880 68 11891337581537440129 23522609 53 17679900095750507932 23559900 14 13623820482939521527 270888 7 12103578459058229907 2748736 6 12607407671705588923 2767999 5 12391513061711979139 2838139 119 10087645870688160386 312425 54 18272940401242601259 312425 83 11964482528477692611 351380 3 17675928702736738707 3737641 26 18268712701946196654 4107672 100 14345785047282819111 4259306 186 16443061712106357617 474113 269 18270395118636652031 5104073 3 16987980779124405090 543368 44 10231762163435748947 57724786 102 13686032993848361156 5924683 9 16844995927360937503 59682541 52 11891595949700816824 7970288 3 17822292404966236403 999808 66 18259991461276283538 > 447.54 16.51 1.87 1.71 7.94 0.09 -0.21 -10.04 7.08 -0.62 -0.15 -1.22 -0.13 0.64 > 998.178 > 240.6 > 2 5 10 $$$$