71189282 -OEChem-04252411333D 57 60 0 1 0 0 0 0 0999 V2000 -5.4793 2.4866 0.8545 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -0.1152 0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -1.8149 0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -2.6083 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -4.0778 -1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -2.7590 0.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -0.6807 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1459 -1.7841 -0.7810 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4737 -2.0576 0.7497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5308 -3.1750 -0.8783 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5424 0.2066 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -1.3884 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -3.0177 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -3.6590 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 1.5500 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 0.0263 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 2.0670 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 0.1909 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 1.2154 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -0.7191 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 3.4127 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 1.7131 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 1.2813 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 3.9050 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -0.5611 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 3.0566 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 1.4441 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 0.5214 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 5.3411 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 -0.7913 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -1.0599 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -1.9661 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -3.1891 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -0.2429 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 0.3715 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -2.0635 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -1.4402 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -4.0471 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.9508 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -4.6884 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -3.7284 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 1.4385 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 2.2619 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 0.2323 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 0.7508 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -2.9020 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 4.0775 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 -3.4537 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -4.9588 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 1.0637 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 2.0074 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -1.2747 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 3.4294 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 0.6467 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 5.9409 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 5.7226 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 5.4802 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 48 1 0 0 0 0 5 10 1 0 0 0 0 5 49 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 71189282 > 1.4 > 1 17 26 54 31 38 58 79 40 41 51 56 75 7 6 18 81 22 12 52 70 42 11 29 36 66 43 33 28 63 4 69 8 74 71 35 61 65 15 47 72 73 13 30 34 77 25 37 19 16 24 45 60 80 46 5 62 68 9 59 32 57 10 49 2 76 21 50 27 3 39 55 53 23 44 64 14 67 78 20 48 > 36 1 -0.19 10 0.28 13 0.27 14 0.27 15 0.14 16 0.14 17 -0.14 18 -0.14 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.14 3 -0.36 4 -0.68 46 0.36 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.9 7 0.28 8 0.28 9 0.28 > 7.6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 17 19 21 22 24 26 rings 6 18 20 23 25 27 28 rings 6 2 7 11 15 17 19 rings 6 3 8 12 16 18 20 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 043E432200000001 > 72.3872 > 60.96 > 10439779 11 18196916963579301688 1100329 8 18338233886057149416 11059048 146 17831310762862471396 11135926 11 18335413600377852932 12422481 6 17623861119413974201 12539773 59 17774718783247450815 12553582 1 18410003309184886596 12633257 1 18263911289291101348 12788726 201 17703237204364334024 12925494 130 18337113350781056169 12978246 48 18339364174882375321 13122387 1 18193546994525469684 14117953 113 18125159333835361110 14178342 30 17981870136932667528 14765038 42 18342745139158083488 14790565 3 18047760583563394396 15064986 96 18129680611859566039 151778 21 18335710480458027925 15276724 80 18126557918013727014 18785283 64 18337687338536034113 19311894 1 18339918316375369542 20739085 24 18339371751283890872 21796203 349 18262821591864440816 22113638 7 18411974741617216258 23558518 356 18052253191635322038 238 59 17615076326461362574 474 4 18200308793711110427 50150288 127 16979880844096792641 5048184 11 18339644571721924593 5081480 168 17414193211124790782 6287921 2 17466231142183780700 6371009 1 17762037136702950808 7097593 13 18339078314607048092 9980921 221 16675870388944737596 > 561.07 9.34 6.15 1.37 2.71 1.85 0.32 3.15 -2.81 -3.69 0.87 1.68 -0.4 -1.95 > 1204.051 > 311.1 > 2 5 10 $$$$