24232834 -OEChem-03192405153D 53 56 0 0 0 0 0 0 0999 V2000 -0.7103 -1.9525 2.1733 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 0.1031 0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 1.7092 2.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.3582 -1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 3.2996 0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -1.2406 1.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.2129 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 5.5156 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 5.0115 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 4.2287 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 3.8181 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 2.0977 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 1.2490 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -1.0496 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -2.2068 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -1.0464 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -2.2359 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -3.3605 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -2.2001 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -1.9152 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -3.3570 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2301 -0.8188 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -1.4084 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 0.4604 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 0.0409 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -1.4723 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -1.2589 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3828 0.0204 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5967 -0.8392 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 1.3792 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 6.1077 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 6.1335 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 4.6801 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 5.7689 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 3.8105 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 4.3501 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 4.1246 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 3.0569 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 0.9861 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 1.8037 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -0.1555 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -2.5530 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -4.2711 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -2.1982 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -4.2554 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -1.5642 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 0.4423 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7006 -1.9297 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2303 0.3411 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6013 -1.1817 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 1.2906 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 1.1431 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 2.4163 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 26 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 23 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 24232834 > 1.2 > 1 48 54 38 55 78 80 85 97 82 65 36 26 16 19 72 29 93 40 95 51 35 23 6 88 63 75 91 28 94 71 86 66 77 69 47 62 74 100 98 103 32 20 76 68 67 83 15 58 18 73 101 14 60 87 44 79 81 64 41 24 104 34 70 45 92 102 11 96 12 31 10 3 59 25 50 5 99 53 61 52 42 27 46 22 90 37 56 13 33 49 57 39 4 89 17 8 84 30 21 2 9 43 7 > 38 1 -0.24 10 0.3 11 0.3 12 0.57 13 0.34 14 0.08 15 0.03 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.12 21 -0.15 22 0.1 23 0.64 24 -0.14 25 -0.15 26 0.77 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.55 7 -0.66 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 7 20 23 26 rings 5 5 8 9 10 11 rings 6 14 15 16 18 19 21 rings 6 22 24 25 27 28 29 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0171C38200000001 > 89.6909 > 45.721 > 10256941 240 16759697137981121361 10556698 54 17537394541970154789 10763959 59 18410856556004354717 10937287 8 17619913202370691832 11445158 3 17909591463711949899 12166972 35 17988927756148202323 12788726 201 18118125775691737282 13583140 156 18336554897226104003 13944108 23 18334862756946228789 14289585 56 17986389984147279166 14537116 161 18336823075273463461 15081414 286 18411704313496987560 151778 21 18048597315637101193 15210252 30 18186810171203454908 15264996 44 18337957891110510845 15419008 47 18186526471349061877 15629462 23 17977671904921857162 16988056 13 18410011061142485284 17349148 13 16773801363846375271 1768 85 18191594253796444617 18365409 1 17617394878910287924 21033648 29 18113053848669394699 21365058 113 18340781355112838519 21475661 188 18189045572246116889 21857420 4 18336550430538802788 21860390 5 18412824715792599670 21987440 362 17901388119427164236 221357 26 18411139087147608643 23559900 14 18409171038854492739 24771750 20 18048332324791871588 3044373 193 18340206397217055031 3298306 158 18122062276316645105 340366 18 18131348630796505766 4066623 53 18337670798764761046 4353968 344 18124894361347725918 46194498 28 18335706108381631459 463206 1 17979909424191277393 5081480 168 18343588416883294597 53794403 172 18118123799674257189 6086070 43 18189314875454919547 > 588.68 12.64 6.36 1.85 20.69 12.38 0.11 -7.46 5.74 -7.99 0.09 0.37 -0.2 2.98 > 1260.609 > 327.1 > 2 5 10 $$$$