6306829 -OEChem-05102412113D 45 48 0 0 0 0 0 0 0999 V2000 5.0078 -1.6363 -0.1686 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 0.9338 0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -1.3825 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 0.9286 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -2.3901 -0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -0.8301 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 0.5434 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 0.9849 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -0.1304 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -0.1241 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 1.0038 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 0.9504 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 -0.2760 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 1.1103 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 0.8426 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 -1.3740 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4312 1.4008 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3979 -0.1580 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 1.0929 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 0.8252 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 -1.3498 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2629 0.8549 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7458 -1.2902 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6565 0.9146 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9123 -0.5035 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7213 0.8661 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -0.3382 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8880 -0.0953 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.3738 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 1.9876 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 1.2227 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 0.7452 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 -2.4423 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 2.4724 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 1.1916 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 0.7145 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 -2.2351 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7081 1.6967 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3126 -2.1328 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1533 1.8001 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9216 -0.9040 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5806 1.5277 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3037 -0.6653 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2398 0.9363 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2853 -0.5044 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 29 3 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 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 33 1 0 0 0 0 17 26 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 6306829 > 0.8 > 1 70 7 37 41 65 89 91 59 71 31 14 53 75 77 72 55 82 35 63 83 51 78 56 57 87 43 67 3 73 68 17 4 76 48 80 47 79 24 64 34 92 22 10 9 69 38 42 90 39 32 84 74 25 5 46 66 58 88 26 44 85 33 30 36 23 12 19 50 86 49 54 16 28 45 2 27 18 52 62 11 61 15 8 81 60 29 13 40 21 6 20 > 42 1 -0.08 10 0.11 11 -0.18 12 0.08 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 0.14 29 0.49 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 -0.57 40 0.15 41 0.15 42 0.15 5 -0.56 6 0.04 7 0.23 8 0.03 9 0.33 > 5 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 6 7 9 rings 6 13 18 21 22 23 24 rings 6 6 7 16 17 25 26 rings 6 8 12 14 15 19 20 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00603C0D00000001 > 92.4792 > 35.595 > 10050765 1 18049722919238055916 10165383 225 13326855530492654188 10299344 5 18202845456713082103 106641 1 15051730898152092093 10670039 82 12324231768504271439 10674148 151 17967249806680907377 11135926 11 18409438189914980415 11315181 36 18343023294436161377 11719270 70 18412543202188193322 12082328 90 18339921524383429125 12643181 29 17894633686574776243 12838862 33 18340752802434134679 13540713 4 15337176099550466777 13811026 1 18260270745967080434 13885169 127 18409729530705713485 14123256 10 18334294266774177706 14150022 121 14692301608110821131 14251764 18 16630528427230200673 14251764 46 18410855460133436553 150020 25 18334575741487066384 15183329 4 13045941309144008238 15510794 2 18335140917035614827 15840311 113 18040720299294373860 15849732 13 18334575754387805951 18335252 98 18413109446486558134 19841028 212 18188487969960450986 20105231 36 16845298224750458358 21150785 3 15357695292578598977 21267235 1 18413672408929359281 21792961 116 18130503037545266637 22224240 67 18407759240249128122 232437 2 18410856559729674775 23559900 14 18341043129676397233 23576562 1 14346657036822433183 249057 3 13551197700980001624 3004659 81 18187363242626385841 3092352 35 11891332058795385177 335352 9 18342173388779418103 4325135 7 18412263935024483398 439807 62 18272651247264876080 4625314 4 18334576862732272852 5219985 9 17060617798024857089 5283156 175 18411139134529217084 59520757 100 16443357519811397146 59682541 35 18201718479054525450 6081469 158 17458341918947859206 6126387 218 18411139113587208553 6691757 9 15841555215380038647 67123 10 18408885143923508237 9962374 69 17131540730654630005 > 578.96 31.97 1.67 0.86 10.27 0.55 0.07 4.09 -0.58 -0.92 -0.06 0.37 -0.18 0.79 > 1269.563 > 312.5 > 2 5 10 $$$$