2353 -OEChem-04182403493D 43 47 0 0 0 0 0 0 0999 V2000 -6.1547 0.0362 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -2.0625 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.4610 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 -0.7744 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 1.2172 0.2729 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6730 2.4499 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 2.5374 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 0.0317 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 1.2841 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 0.0533 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.2972 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.1117 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.1867 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -1.0458 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 1.3436 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -1.1157 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 0.1699 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -1.0251 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 0.2729 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.1742 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -0.8549 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -1.3820 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -2.0777 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 2.2905 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -1.0075 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 3.3241 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 2.3849 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 2.6327 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 3.4223 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.2760 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -2.0626 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 2.2839 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -2.0847 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -3.1393 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 -1.8184 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8875 -1.5397 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -2.9613 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 3.2253 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.5247 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 1.8058 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -2.0234 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -0.2772 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -0.8976 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 1 5 1 M END > 2353 > 0.6 > 1 2 > 28 1 -0.36 11 0.21 12 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.56 23 -0.15 24 0.28 25 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.36 5 -0.21 6 0.49 7 0.14 8 0.36 9 -0.14 > 3 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 17 18 22 rings 6 13 14 19 20 21 23 rings 6 5 6 7 8 9 10 rings 6 5 8 11 12 13 14 rings 6 9 10 15 16 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000093100000001 > 99.9502 > 45.913 > 10 15 18342444964468409130 10835480 77 18410003343445223381 10906281 52 18267043767943534737 11578080 2 16808121407936261031 11719270 70 18342171155513066086 11963148 33 18411411830309101150 12107183 9 17617378381259765850 12166972 35 17821731645656918332 12236239 1 17822010883008089802 12403260 363 18334577906778623304 12516196 113 18131068238488390363 13288520 33 18410293601787491197 13402501 40 18411982468522084955 13544653 18 18409175419731242113 13685833 64 18336551603407583531 13862211 1 18412260657764249207 14341114 176 18410862074936992815 14787075 74 18336547213180548803 15196674 1 18411420600863245597 15352361 1 18411420613995963383 15927050 60 17479735361439718828 15961568 22 17676773175339546252 17349148 13 18041002830030970924 17492 89 18196653999653797094 17844677 252 18409174294117787077 1813 80 17603307059534533365 18681886 176 18411979157703199426 200 152 18060135410206396465 20028762 73 18342455941725166742 21033648 29 17202182067489349195 21130935 74 18272087133318035818 21236236 1 18342458093872520833 21267235 1 18341337721240266126 21315763 129 18334856087256922716 21792934 111 18342448236600894977 221490 88 18340772537872039942 22149856 69 18270414866341501377 23402539 116 18333728000873914943 23522609 53 18125471758880020745 23559900 14 18339917108977310768 239999 70 18271813397924886782 2871803 45 18335701624230032963 3004659 81 18260547823034156952 314194 84 18201998858993910615 329604 57 18410858758821502056 350125 39 18411699885839242940 4073 2 18114187474895478851 4214541 1 18338517443676163205 4325135 7 18408325514127506668 5104073 3 18271805657702255616 5283173 99 18187921725661189477 59755656 215 18410014308190612558 67856867 119 18334857229950429428 7495541 125 18060133262907488480 9709674 26 18126289644700087990 > 486.03 14.51 2.56 0.74 1.61 0.77 -0.03 -5.18 -0.88 -0.37 0.18 -0.48 0.03 0.06 > 1101.711 > 254.8 > 2 5 10 $$$$