53481499 -OEChem-03252319203D 53 56 0 1 0 0 0 0 0999 V2000 -5.1672 -0.2681 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 2.2035 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -2.9426 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -2.3433 -0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 0.4952 0.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3943 1.7142 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0741 1.4268 -0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7822 0.4711 0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7985 -0.0190 -0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4517 -0.5606 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 2.3753 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -0.8288 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 0.2578 0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9917 1.2339 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 0.9417 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 0.9673 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 0.0369 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 0.8661 -1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -0.8796 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 -0.8143 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 1.5392 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 -1.2020 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -0.8161 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -1.5422 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -2.3125 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 2.4079 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 2.4014 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 0.9576 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -0.6636 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -1.5042 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -0.2128 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 3.0009 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 3.0405 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -1.5013 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 -1.3755 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 1.0621 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 1.5158 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 -0.0410 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 1.6269 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 0.1182 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 1.4924 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 1.6514 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 1.8825 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 0.4720 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -1.8089 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.6252 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 1.8544 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -2.0683 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0451 -0.3656 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 -0.9565 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -2.6996 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -2.5560 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -3.9015 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 25 1 0 0 0 0 3 53 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 53481499 > 0.8 > 1 4 32 33 30 2 24 11 5 12 34 26 31 10 19 17 9 14 21 13 6 25 16 15 29 8 18 20 3 22 27 7 23 28 > 17 1 -0.57 13 0.2 17 -0.28 18 0.14 2 -0.57 20 0.45 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.34 3 -0.68 4 -0.57 47 0.06 50 0.15 53 0.4 9 0.06 > 4.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 5 5 6 9 11 14 rings 6 13 17 19 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 13 15 17 18 rings > 25 > 3 > 3 > 0 > 0 > 0 > 1 > 20 > 0330101B00000001 > 74.7848 > 45.869 > 10062212 137 17823417106529230113 10498660 4 13118003313844687807 11405975 8 18060143098203443201 11796584 16 18339072701100570847 12403814 3 14908175335825333929 12422481 6 17987260901200843051 12553582 1 16660651717327002780 12596599 1 18342746204130286865 12633257 1 18059305253031053984 12788726 201 17388815275886195772 12916754 54 18342458144715425929 13224815 77 18407758127314638720 13583140 156 17559653119264692120 13675066 3 15625945283459202000 14251751 18 18341611503830686678 14289901 80 16988562433106285273 14341114 328 13038892344509633986 14739800 52 9006769835732767630 16752209 62 17458058235935932601 16945 1 18267863870041658224 17349148 13 17241032267164008057 17492 89 18413106182011070678 18186145 218 18335981978352375768 192875 21 16588291813557711021 193927 3 17918000472510673590 19862831 5 17022625260242577416 200 152 17894348873964838217 20775438 99 17467904616504593427 21069387 34 18411144640365937410 22393880 68 18114172004243618478 22907989 373 17459210575877649239 231179 274 13190348963244771038 23379529 103 18337396062133626831 23557571 272 18335695108806843257 23559900 14 18410846647140613712 25222932 49 17769934906834205295 2838139 119 7996876145631853515 312423 11 18343028795593019560 3286 77 18131070432958397544 392239 28 13901041329331125414 463206 1 18262797501235108563 5104073 3 17704078390788410795 76465 3 18341896277183609286 9709674 26 18187646958964088888 > 491.01 10.07 2.42 1.65 0.28 0.62 0.03 6.44 -1.39 1.01 -0.36 -0.36 -0.16 0.12 > 1056.714 > 266.9 > 2 5 10 $$$$