441184 -OEChem-05142416223D 87 90 0 1 0 0 0 0 0999 V2000 0.2652 -1.1437 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -1.1093 0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 -0.3600 1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 -0.3175 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -3.2637 -1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 0.0436 -1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -3.5890 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 2.5799 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -3.1175 -0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 2.6282 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6476 0.9927 -2.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -1.2810 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3827 1.8465 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 1.9058 1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4349 -0.0310 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 2.7878 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 3.7761 -1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7829 1.4372 2.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 0.0290 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -1.3937 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4206 -1.8392 -1.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2774 -1.4133 -0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0251 -1.3649 -1.6724 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6417 -1.5918 1.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9954 -1.6744 -0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3388 -2.2966 -0.6817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8873 -0.1017 0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5236 0.2054 -0.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5588 -2.4382 0.2265 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0566 -1.0788 0.7198 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6755 1.6091 -0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7156 0.5137 0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1474 1.9211 -1.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0333 -0.2614 0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5085 -3.0324 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 1.7756 -0.6461 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5691 -0.0872 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0015 1.8418 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8821 0.7239 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 0.6564 0.5391 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6875 0.6410 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 1.9242 -0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5684 2.6261 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6567 0.3212 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 -1.9986 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 -1.4839 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -1.9714 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -1.8426 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -0.9867 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.7603 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.9082 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 0.5098 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 -0.5048 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -3.0610 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.5529 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -1.2976 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 1.6273 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 0.8234 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 2.9232 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 -0.7793 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 1.5182 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -3.1098 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -3.7437 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -3.3530 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4082 -0.9469 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8189 2.7394 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 1.0145 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 0.1785 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2243 0.9131 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 -3.5499 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 1.6973 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 0.2165 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 -3.9619 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -3.1789 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 2.9604 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 2.0826 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 3.4770 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3245 -0.5334 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6404 0.0761 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1017 1.0795 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -0.8504 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5461 2.6469 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 2.4152 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4448 -0.2690 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4484 3.3738 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 4.3034 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4259 1.1982 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 21 1 0 0 0 0 5 70 1 0 0 0 0 6 23 1 0 0 0 0 6 72 1 0 0 0 0 7 26 1 0 0 0 0 7 73 1 0 0 0 0 8 36 1 0 0 0 0 8 42 1 0 0 0 0 9 29 1 0 0 0 0 9 74 1 0 0 0 0 10 31 1 0 0 0 0 10 77 1 0 0 0 0 11 33 1 0 0 0 0 11 80 1 0 0 0 0 12 34 1 0 0 0 0 12 81 1 0 0 0 0 13 38 1 0 0 0 0 13 82 1 0 0 0 0 14 39 1 0 0 0 0 14 83 1 0 0 0 0 15 40 1 0 0 0 0 15 84 1 0 0 0 0 16 42 1 0 0 0 0 16 85 1 0 0 0 0 17 43 1 0 0 0 0 17 86 1 0 0 0 0 18 44 1 0 0 0 0 18 87 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 35 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 39 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 58 1 0 0 0 0 33 38 1 0 0 0 0 33 59 1 0 0 0 0 34 40 1 0 0 0 0 34 60 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 43 1 0 0 0 0 36 61 1 0 0 0 0 37 41 2 0 0 0 0 37 65 1 0 0 0 0 38 41 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 42 1 0 0 0 0 40 69 1 0 0 0 0 41 44 1 0 0 0 0 42 71 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 441184 > 1.2 > 1 10 33 16 15 11 13 23 19 24 26 12 35 25 30 9 28 17 32 18 36 4 31 5 21 14 6 34 20 7 37 27 29 2 22 3 8 > 58 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.9 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 28 0.41 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.28 33 0.28 34 0.28 36 0.28 37 -0.29 38 0.42 39 0.28 4 -0.56 40 0.28 41 -0.28 42 0.56 43 0.28 44 0.42 5 -0.68 55 0.36 6 -0.68 65 0.15 7 -0.68 70 0.4 72 0.4 73 0.4 74 0.4 77 0.4 8 -0.56 80 0.4 81 0.4 82 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.68 > 13.4 > 37 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 cation 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 6 2 20 21 23 24 25 rings 6 28 31 33 37 38 41 rings 6 3 22 26 27 29 30 rings 6 8 32 34 36 40 42 rings > 44 > 19 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BB6000000001 > 120.9231 > 188.038 > 10 15 18113898243381618543 10533779 47 16660629736886779304 11386260 185 14189283885777844738 11456790 92 17894903023978981768 12098696 120 18411419505562371316 12660671 118 17630332943935490614 13811026 1 18333452028103614777 15183329 4 17561075879090306211 15198563 99 13326576216591804979 15276724 80 18187916245077003396 1577012 14 18339918312201279918 15840311 113 18410295783573128742 16992727 255 18272369823769672404 19302320 297 18260270771890293892 19315958 150 18410014303768979599 20105231 36 13334730216577341456 2026 5 10231772088857717916 21792965 270 18114759229700869405 23576562 1 16127788890967885401 24771293 8 18114181964610648287 3711267 37 18271815596800715609 397830 11 18260277356612968939 4098825 35 18408040732274021323 4169191 19 18341894070076788813 5718773 13 9511465523977777614 6081469 158 11095880463127515003 6086070 43 17417806309249015723 > 794.87 30.77 3.71 1.66 2.27 0.26 0.27 -25.43 5.14 -2.74 -0.92 3.42 -0.02 -0.45 > 1651.928 > 440.1 > 2 5 10 $$$$