51409440 -OEChem-04252409293D 41 44 0 1 0 0 0 0 0999 V2000 -1.0437 -0.1661 1.4104 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -1.8255 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -2.2982 -1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -0.0925 -1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 -1.0743 0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4984 -0.8910 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 1.1621 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 -1.1726 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 -0.2182 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 1.2506 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -0.7847 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -0.5377 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 2.3547 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 2.5121 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 0.3469 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 3.6006 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 3.6797 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 0.4940 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -1.8664 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 -0.0223 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 -1.3532 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 0.1971 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -2.1635 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -1.1317 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -2.1301 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -1.5960 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 0.0985 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 -1.0291 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 0.6532 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 2.3654 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 2.6006 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 1.3177 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 4.5083 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 4.6477 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 1.5342 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 -2.6811 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4664 0.6031 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 -2.0702 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 1.0003 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -3.1981 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 -1.3631 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 51409440 > 0.6 > 2 33 25 31 28 24 9 16 32 7 34 29 10 19 5 30 8 17 36 12 18 23 15 22 26 27 38 13 35 6 20 37 14 1 3 21 4 11 > 36 1 -0.33 10 0.1 11 -0.04 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 5 0.41 6 0.06 7 0.12 8 0.57 9 0.44 > 3.8 > 6 1 2 acceptor 1 3 acceptor 5 2 11 15 20 21 rings 6 12 18 19 22 23 24 rings 6 7 10 13 14 16 17 rings 7 1 4 5 6 7 8 10 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0310722000000002 > 76.4907 > 30.457 > 10162869 55 18060420249524900735 10165383 225 16845300466812985636 1100329 8 17979077407858773084 11265709 11 18408045100034137024 11796584 16 17312822693167710659 11828532 37 17749678497859388575 11963148 33 17329710337341714587 12422481 6 18056494867478494505 12633257 1 18267323052719331955 12788726 201 18335433326492652264 12895836 83 10591745607021299130 12895837 130 12174179282042089082 12969540 114 10735869556492620883 13004483 165 18337100190351758290 13083527 12 18411703200979378792 13134695 92 18337109068155108917 13583140 156 17901123111201299075 13692114 37 17767402375542954581 14022347 108 18269012988805408646 14178342 30 18055930800475016009 14341114 328 15482669078489810963 14429115 67 18335140839235866098 14466204 15 18336548227383726313 14528608 73 10952048948814391123 14790565 3 17616534394881580116 14840074 17 18200592609365479852 15163728 17 11455340590696836635 15238133 3 18262531316372808173 15420108 30 17557416888681367108 15463212 79 16901018484322470849 15475509 35 17677904615738025475 15840311 113 16772974497496177091 15885798 251 18334857199320902488 17349148 13 18131081445644850243 17876694 64 17916883377503228577 17980427 23 17274530061693967917 1813 80 18259700107842922560 18222031 100 18343030994505343087 18785283 64 18193849369098132509 19784866 140 12829478247412930335 1979834 28 17917724486903262919 20832881 197 18040154011423057739 21033648 29 17275107197919183995 21250096 35 18333732420379600795 21304253 335 17417267450410937177 21304303 282 17467606227656326397 21304303 94 10881392132453242704 21521721 280 8862650352810687623 22149856 69 16700643262756151959 22182313 1 17986680268212352181 23227448 37 9942364152605258706 23366157 5 17974572708419042589 23419403 2 18266436824129222789 23559900 14 18129965419440891598 2838139 119 13758353375682348130 3004659 81 17894919516173369430 3027735 51 16299783131930342354 3187 122 18338511928896015576 3286 77 18114184198209711791 3380486 77 17822588134891481063 345986 75 17750780087022235026 350125 39 17988086565660747310 3680242 22 18337124379992658945 3729539 64 9222409479556712472 394222 165 17909567381566050192 4058900 60 17539430012059099940 4072396 5 18272090478875506423 463206 1 18041277746287530363 484985 159 16882986012674795842 5104073 3 18195263315719492859 59554788 62 17703781488215404294 633830 44 11963676681060149859 6442390 28 10159690287803691729 7495541 125 18188782772425700739 79837 15 17621319039630028000 81228 2 18052002254002952737 8509985 295 18408608088853163271 9777508 108 17694230967118976137 9841814 1 18265632015918809013 > 481.04 9.96 3.32 1.56 5.39 3.58 0.18 -7.17 -4.95 -0.49 0.11 -1.02 -0.37 -0.42 > 1039.389 > 263.3 > 2 5 10 $$$$