69740767 -OEChem-04192400173D 43 46 0 0 0 0 0 0 0999 V2000 5.7076 1.6554 0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 1.0404 -1.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 0.5916 0.7715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.4885 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 1.4900 1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -1.5660 -1.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.3743 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -0.3331 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 0.4069 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -0.3171 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 0.3688 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 1.0308 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -0.5188 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -1.0237 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 1.3989 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -0.2161 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 0.5279 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 0.3528 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -1.0231 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 0.3303 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2973 -0.3337 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -1.5747 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 -0.4819 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -2.3869 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3204 -1.8405 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 2.5360 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -0.8494 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 1.5921 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -1.5665 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 2.1789 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 0.8849 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.4503 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4854 -1.5579 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3634 -0.3277 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -2.0541 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5275 -0.0636 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 -3.4471 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 -2.4735 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 -1.9168 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 -2.2206 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 3.5563 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 2.4874 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2465 2.2891 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 13 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 17 2 0 0 0 0 6 13 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 11 18 2 0 0 0 0 12 28 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 69740767 > 0.8 > 1 42 35 8 30 43 16 13 14 33 23 41 38 26 7 12 17 6 24 27 19 40 29 28 11 10 32 15 18 37 39 34 20 21 36 31 9 22 5 25 2 3 4 > 37 1 -0.36 10 -0.15 11 0.31 12 0.16 13 0.41 14 -0.15 15 0.16 16 0.1 17 0.72 18 -0.15 19 -0.15 2 -0.62 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.62 40 0.4 5 -0.62 6 -0.9 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 6 donor 4 3 4 5 17 cation 6 16 20 22 23 24 25 rings 6 2 7 8 10 11 12 rings 6 4 5 9 13 15 17 rings 6 8 11 14 18 19 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 042828DF00000001 > 111.9408 > 45.703 > 10 15 18114738335064406000 10299344 5 17775286066553861142 10638233 991 17632579391655019376 10673678 19 17970360423971429556 11315181 36 17894352181696479917 11524674 6 18131913771911326071 12166972 35 18410294713556974996 12236239 1 16343698855321488297 12516196 113 17821728342763646757 12730499 353 18334858312482615746 13533116 47 18202563978137821056 13685833 64 18342458131772651179 13782708 43 18261107444140543163 13862211 1 17846776291106464199 14251764 18 16702299066118824818 14341114 176 18408606971839886777 14461889 52 17967812799409746784 14840074 17 17704070694291353597 14849402 71 17203040915073012601 14856354 85 17489869362855002271 14933364 13 18260548922176818525 15183329 4 16988843895097912708 15352257 5 18412263956315385587 15419008 47 18186234026530752093 15419008 91 17604133926665116597 15716309 27 18343865520158284671 15849732 13 18187083970514211302 17492 89 17912932682523376022 17844677 252 18335424526152310956 18335252 98 18260834817059829722 18681886 176 16660365922103367105 18927931 339 17603305964982608043 20567600 75 18261391122509063519 21150785 3 16588031203294727878 21236236 1 18130508518372098561 21267235 1 18130230363937551934 21521721 280 18412829109354330418 21623969 137 18272092673192617423 21792934 111 18059563660165984952 220451 1 17775282789557066071 22061861 79 18408884010310540134 2297311 6 17894631435958775365 2303208 19 18260834786562548563 23081809 10 17775006777831639913 23424782 7 18040441030801757043 23522609 53 17702688646698881993 23559900 14 17821727269401624193 23569943 247 16055216591774876710 24771750 20 17683253821259254876 3004659 81 18412259507361646074 34797466 226 17967535692145990492 397830 11 17750526250139007257 4073 2 18041564748955267786 4093350 32 14979673351765389760 4340502 62 17967248711258589970 46194498 28 18186518796548712436 465052 167 18201440264079376518 5104073 3 18058445414075103578 54039377 194 17987522516591740054 59755656 215 18040714740910691571 59755656 520 17418088837126113167 > 504.29 20.73 1.89 1.12 3.07 0.09 0.05 -3.88 0.56 -3.48 0.19 1.09 0.09 1.46 > 1122.677 > 265.5 > 2 5 10 $$$$