70261371 -OEChem-03282419283D 35 35 0 1 0 0 0 0 0999 V2000 0.5192 -0.7734 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 2.4529 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 2.8504 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -1.1388 -1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -0.5825 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -1.4830 1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 0.1667 0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -0.1678 -0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 1.4529 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7538 0.0739 0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2080 1.6486 0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0729 0.4593 -0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8006 -1.0282 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4926 0.5519 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 -0.9287 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 -0.9991 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -0.6547 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1649 -1.9004 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 1.5971 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 0.0555 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 1.7858 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 0.4113 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -1.9911 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 0.5538 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 1.4653 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 0.1986 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 2.3413 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 2.7273 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -2.0513 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 -1.3404 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -1.7038 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -0.0102 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -1.8841 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -1.9470 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -2.7791 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 15 2 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 70261371 > 0.8 > 1 28 27 42 51 60 53 45 34 59 25 57 21 20 19 9 26 32 37 58 29 54 40 10 15 30 14 41 11 61 31 7 50 33 16 52 47 6 8 43 24 23 13 3 39 4 48 49 46 5 36 2 44 55 12 56 35 17 18 38 22 > 22 1 -0.56 10 0.3 11 0.28 12 0.28 13 0.56 14 0.28 15 0.57 16 0.06 17 0.66 18 0.06 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.43 6 -0.57 7 -0.57 8 -0.73 9 0.28 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings > 18 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 04301A7B00000001 > 33.2592 > 55.872 > 11543360 7 15647059299599489062 11796584 16 17385720331158345971 12032990 46 18409168805223000474 124424 183 18260266391318550483 13140716 1 18127127704530936971 13551218 46 18131351869428609158 13675066 3 18341608213980111714 13690532 89 18410574002447455871 13862211 1 18411132550070442007 14115302 16 17603874450083308950 14252887 29 18273220785566565582 15042514 8 18266742381124276616 15196674 1 18339923719343364376 16945 1 18340780328947950757 17862501 102 17561083648522718223 1813 80 18340780290161461164 19141452 34 17989202685246750367 193927 3 18334023782645274826 200 152 18411414021120976223 20871998 184 18200872877176799356 21029758 27 18335706061010533572 21267235 1 18411424999252693574 22182313 1 17987246525274721605 2297311 6 18270973354055971318 23175994 123 18260830418870705453 23402539 116 18343013385492824831 23557571 272 18270971137457266150 23559900 14 17822292452099671065 26918003 58 18113898286331415139 2748010 2 18056490452009196141 465052 167 18339089297281684863 5104073 3 18270675351976592930 > 324.37 10.24 2.2 0.92 4.72 1.42 -0.05 -6.85 1.72 -0.13 -0.12 -0.33 -0.28 0.41 > 647.797 > 188 > 2 5 10 $$$$