52683192 -OEChem-04252423493D 39 41 0 0 0 0 0 0 0999 V2000 -3.9529 1.5482 -0.6330 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -0.2994 0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 -1.9039 0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -0.6783 0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 0.9193 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 0.2822 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.8351 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 0.5518 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 0.0466 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 0.5292 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 0.3859 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 2.2975 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 0.1349 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.0465 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 1.9300 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 0.2779 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 -1.9963 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 2.8029 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -1.0779 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1837 -0.8840 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 -2.0075 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5846 -3.0705 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -1.0301 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.6408 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 0.7764 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 0.6786 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 3.0133 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 2.0618 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 2.3654 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9962 1.1514 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -2.8797 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 3.8763 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 -1.6505 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 -0.7605 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2616 -0.9083 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0930 -2.9023 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -3.6744 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5147 -2.8014 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8310 -3.6631 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 52683192 > 0.8 > 2 15 5 47 54 52 48 24 7 43 53 44 28 60 11 50 36 59 34 35 26 61 10 22 33 29 49 21 51 8 40 30 9 25 45 39 57 19 62 55 16 1 6 41 3 23 17 12 38 27 31 20 18 42 13 14 4 37 46 32 58 56 > 32 1 -0.08 10 0.33 11 -0.18 12 -0.15 13 0.28 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.57 5 0.03 6 0.04 7 0.23 8 0.08 9 -0.15 > 6 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 6 7 10 rings 6 5 8 9 12 15 18 rings 6 6 7 16 17 20 21 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0323E1B800000002 > 64.9383 > 30.523 > 10411042 1 18340487765020290184 10753850 27 18341328912626020682 11315181 36 18341334474719815649 11524674 6 17274823584423644655 12166972 35 18334579074503871469 12616971 3 17418088866805982981 13073987 5 18201720682130720568 13288520 33 18335137631649162917 13533116 47 18130787906036751960 13668630 136 18410293614029042250 13685833 64 18343303665263144812 13782708 43 18408602582293522559 13862211 1 18340489972416747714 13885169 127 18412262801079712393 14341114 176 18337391651423357129 14420673 8 18408887343622100955 15183329 4 18187082832226538946 15510800 12 17916877807590093734 17844677 252 18410016572107895209 19784866 240 18341900692236130696 2026 5 18341894047911908606 20621476 38 18412263934803171102 21033650 10 16805602496012576277 21130935 74 18270963578483799259 21150785 3 16950284035270439964 21267235 1 18335706061543166441 21623969 137 17775289352409733910 21682296 61 18412549803425826547 220451 1 16877653574758786665 221357 26 18334855038879019253 22224240 67 11167935853530935852 2297311 6 18187082871635832773 23522609 53 18122941756253557800 23559900 14 18336260262490281697 23569943 247 18191868912354764426 239999 70 18409447033273254120 3004659 81 18259701220181365016 33532 11 18413107272827255782 4073 2 17823418377897539993 4214541 1 18408037434177201865 465052 167 18272653442114425164 5104073 3 15553589863445941343 542803 24 14273724171467701653 5718773 13 18339360761116876846 59682541 35 10879702218041911199 59755656 215 18187362129866099659 6138700 20 18408886213523657635 6438161 24 18261105258687699714 > 439.88 22.44 2.74 0.74 7.44 0.55 0.06 18.8 2.74 3.79 -0.13 0.02 0.01 1.31 > 930.63 > 247.9 > 2 5 10 $$$$