21233489 -OEChem-04162416533D 52 54 0 0 0 0 0 0 0999 V2000 1.7595 -0.9473 -1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 3.7307 1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 -0.4923 0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 1.9209 1.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -0.1123 0.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -2.4831 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -1.8522 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 1.6142 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 0.2474 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -2.5749 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 2.4095 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 2.1237 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -0.3464 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 3.7141 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -1.5250 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 -3.7093 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 3.4282 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 4.2233 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -1.6096 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 -3.7937 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -0.5182 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 -2.7438 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 2.5846 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -0.2011 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -1.2362 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 -0.6017 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 -1.6369 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -1.3197 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.7069 2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -1.9055 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -3.4859 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 -1.8559 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -2.4603 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 1.5305 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 4.3949 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.6373 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -4.5327 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 3.8243 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 0.9663 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 5.2387 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 0.4094 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4834 -0.7922 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -4.6766 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 -2.8096 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 0.3576 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -1.5146 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 -0.3548 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 -2.1958 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5707 -1.6317 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 1.2274 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 0.9379 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 2.3241 3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 21233489 > 1 > 2 76 44 27 56 40 57 47 12 72 28 70 78 80 82 50 46 81 17 84 36 90 39 24 69 71 59 62 55 74 77 73 10 45 42 88 49 33 26 14 79 25 35 34 61 92 9 21 41 31 22 86 95 87 4 15 30 66 18 19 48 91 23 60 65 51 38 58 5 20 94 89 8 63 75 1 6 64 13 29 52 3 67 11 68 32 83 93 7 54 53 16 43 37 85 > 45 1 -0.57 10 -0.14 11 0.12 12 -0.15 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.06 3 -0.7 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.55 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 0.14 7 0.25 8 0.09 9 0.36 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 10 15 16 19 20 22 rings 6 21 24 25 26 27 28 rings 6 8 11 12 14 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0143FF5100000002 > 89.3884 > 40.597 > 10319688 77 18113613512450868100 10815517 723 18337963302589753299 10930396 42 17978472603549208546 11265709 11 18260828236932698326 11578080 2 15910000874090063641 11720765 8 18122333838661726709 12166972 35 18191862538675848883 12516196 113 18189327039044959790 13004483 165 18262506109188921478 13009979 54 18268442385188539035 131258 43 18122927562218925606 13134695 92 17911511309934749007 13782708 43 18059864931233083966 140371 6 18336559303440400502 14068700 675 18340763853263739427 14114207 22 17125616720617419849 14150022 121 18272081730396461648 14674994 50 18337666430625233485 15219462 58 15551958050915015495 15420108 30 17978515234967229201 16992727 255 17677596593473025861 16993089 31 16844747343961581598 17686467 74 18336261362618516632 17980427 26 16834318243273492609 20600515 1 17973978924452214235 20642791 13 18342742888120492543 21304303 172 18342177782393837607 2132832 1 18338805631649730417 23419403 2 18125693902729702069 23559900 14 17975682107325699995 23929065 36 18190998185154966280 24180151 214 17554023469607921737 24180151 40 17983027930972076216 255183 313 18195541298159862793 27425 322 15406428766590012193 469060 322 18260265209627570280 5080951 261 18124567865869079294 508180 173 18119215538155189215 57527295 17 17622177084744882751 613672 6 18261956361928701050 7471813 234 18197499734532597471 > 570.12 11.42 5.76 2.15 16.23 4.17 0.67 -13.18 2.27 -7.46 -1.75 -0.9 1.93 -2.8 > 1221.28 > 311.2 > 2 5 10 $$$$