53383334 -OEChem-05092406023D 57 61 0 1 0 0 0 0 0999 V2000 0.9256 -1.1978 2.6567 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -0.1637 -1.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.2423 -0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -0.9968 -1.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 -0.3853 -0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 0.4324 0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 2.0846 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 -0.3399 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 -1.2018 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 1.1038 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 -0.5847 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 1.7171 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4055 0.8475 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.4194 0.4863 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5904 -0.2927 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -1.8552 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 1.8052 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 -0.1022 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 2.6007 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -2.1664 1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -2.8702 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 0.8331 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 2.3883 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 3.9624 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -3.4927 2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 -4.1966 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 0.3159 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 3.7449 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -4.5080 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 4.5332 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 0.9326 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -0.0653 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -1.2208 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 -0.7592 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8468 -2.2057 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -1.3238 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 1.1183 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 1.7302 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -0.5992 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 -1.1937 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 2.7146 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 1.8506 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 1.2805 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 0.8412 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -0.4452 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.1167 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -2.6918 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 1.8364 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 4.5869 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -3.7346 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -4.9875 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 4.1854 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -5.5406 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 5.5888 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 1.9707 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 0.0437 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -2.2317 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 53383334 > 1 > 1 74 12 57 66 107 73 103 17 82 32 60 90 62 26 65 68 101 71 92 89 77 42 64 112 106 9 104 99 51 93 63 88 111 39 34 78 96 113 76 98 72 4 114 61 108 55 38 5 31 52 58 85 44 80 91 28 45 15 59 75 2 110 105 83 7 95 67 115 94 35 24 54 16 47 97 81 19 87 79 40 22 53 56 48 33 23 49 100 84 14 29 69 27 41 10 37 86 11 21 43 20 6 8 50 30 36 109 18 70 46 102 3 25 13 > 40 1 -0.19 14 0.5 15 0.57 16 -0.14 17 0.12 18 0.63 19 0.18 2 -0.57 20 0.19 21 -0.15 22 0.53 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.01 4 -0.28 45 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.48 7 -0.63 8 0.3 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 4 27 31 32 33 rings 6 16 20 21 25 26 29 rings 6 17 19 23 24 28 30 rings 6 6 7 17 18 19 22 rings 6 8 9 10 11 12 13 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90A600000001 > 81.2695 > 50.798 > 10165383 225 18040998444995858885 10190108 129 18335999592799552225 10305334 12 17617048876239109624 10675989 125 18336826403662270252 10906281 52 18128841753333669908 10930396 42 18266150956482026976 11135609 187 18261396620330745252 11421498 54 18336547088864166289 11578080 2 17827370087413502324 11763715 3 15945966707084239146 12035759 4 18123467181034567433 12058002 1 18048918188390341470 12160290 23 16956170983924688115 12293681 160 18410014316927597184 12788726 201 18342181021152450752 13149001 5 18266178529274832230 133893 2 17099471068891048810 13590594 115 18202012018721614505 14028597 1 18262509278853330248 140371 6 18269566082183814580 14400156 260 18197218053440226817 14955137 171 18119218754099529555 15324884 4 15815938032232504464 15351339 4 18336259046528883179 15439362 3 18197216069149920409 15629462 23 18270418087155782771 15775530 1 17761775473977762544 16090146 7 17969812742478480710 18681886 176 17917982906732522223 19311894 1 18202002161897822303 20465049 17 18411135861959316423 20775438 99 17482241096741408511 20832881 197 18413671318007685717 22393880 68 18338504323025542175 22440779 20 16738647984283516242 23536364 44 18269272370143664821 23559900 14 18198061585401938024 25223398 141 17677623136624771251 266924 1 18121781625561672354 283562 15 18340213968764512352 3178227 256 18335432278842113025 340366 18 17489021677601958213 3729539 64 18335422340040493470 4258327 124 17242197814684061636 44802255 64 16878527695219975342 5265222 85 17896898731745491806 57527295 17 18191019200472747426 > 639.3 11.17 5.39 1.89 5.06 0.06 0.42 -1.35 -8.92 -0.97 4.18 -0.49 0.5 0.22 > 1410.452 > 339.9 > 2 5 10 $$$$