71268004 -OEChem-05132406223D 46 49 0 1 0 0 0 0 0999 V2000 3.5348 -0.2571 -0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 2.5312 0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -0.8175 1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 -1.9886 -1.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 1.8810 0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -0.5663 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 0.1633 -0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 -1.3318 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 1.5995 -0.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 2.1165 -0.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 0.7364 -0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2016 1.2566 0.8849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2619 0.2351 1.2481 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7204 -0.2699 -0.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7110 -0.2682 -0.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3487 -1.6646 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 -1.9720 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 -2.5278 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 0.3095 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 0.8276 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -0.1167 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -1.6581 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 0.5010 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -1.1298 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 2.4109 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 1.5193 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.3774 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 0.6449 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 0.2850 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 0.4477 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -2.0191 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 -1.6947 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -2.0911 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -2.5081 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -2.3917 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -3.5935 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -2.4121 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 -1.7008 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 0.1883 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 0.3778 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -1.8794 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 3.1434 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -0.4368 2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 3.4364 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -2.8791 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 2.3512 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 19 2 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 44 1 0 0 0 0 M END > 71268004 > 0.8 > 1 55 34 64 48 58 66 81 62 39 77 31 56 45 11 82 52 75 7 73 79 3 40 12 61 68 15 59 13 4 80 53 54 60 51 37 76 35 5 42 21 43 16 44 47 9 27 33 71 49 28 69 17 65 70 25 72 14 8 38 6 26 29 74 18 36 46 50 32 63 10 20 41 2 30 22 67 23 78 19 57 24 > 29 1 -0.56 10 -0.57 11 0.54 12 0.28 13 0.28 14 0.37 15 0.28 17 0.37 19 0.41 2 -0.68 20 0.11 21 0.23 22 0.28 23 0.28 24 0.04 25 0.47 3 -0.68 4 -0.68 41 0.15 42 0.4 43 0.4 44 0.15 45 0.4 46 0.4 5 -0.68 6 -0.84 7 0.05 8 -0.57 9 -0.62 > 6 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 9 19 cation 3 7 8 24 cation 3 9 10 25 cation 5 1 11 12 13 15 rings 5 6 14 16 17 18 rings 5 7 8 20 21 24 rings 6 9 10 19 20 21 25 rings > 25 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 043F76A400000001 > 65.64 > 81.452 > 10366900 7 17894353263458299514 11045977 3 18272929423390497505 11405975 8 18272371962046246464 12236239 1 17240483589745392884 12403259 226 18410005512403337500 12403259 415 18409441462843401420 12422481 6 17989207044564657687 13140716 1 18335705013566150769 13862211 1 18261668259721928767 14341114 176 18413393116001880456 15196674 1 18409730707267887045 15537594 2 17676206853408931443 15788980 27 17632577171293589535 15880784 105 18272374208525320963 17349148 13 17312823775161507787 17844677 252 18272939353212194673 1813 80 17385437756300515053 18222031 100 17675921014750508324 19141452 34 18201719595751550671 20028762 73 18341889740228340439 21033648 29 17561072627515129659 21267235 1 18334303097765300743 21279426 13 18335412466020988813 21682296 61 17917157095869404670 23402539 116 18408600366575844143 23522609 53 18117871869757198236 23557571 272 18341337682168706053 23559900 14 18410013247570489180 239999 70 18335699494696277098 2838139 119 15841270321298046217 3004659 81 17894348903723881774 335352 9 18335140878386028341 350125 39 18411422791512812028 4340502 62 15626227935278012639 5104073 3 18411417345167285721 59755656 215 18336545993278396967 > 460.24 13.46 2.53 1.09 0.82 0.31 0.22 -5.24 1.24 -0.87 -0.17 1.02 -0.03 0.81 > 994.582 > 251.6 > 2 5 10 $$$$