52385464 -OEChem-04172420553D 45 48 0 0 0 0 0 0 0999 V2000 3.3441 -1.4250 -0.4983 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1950 -2.2685 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -0.0443 0.7379 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 2.0242 0.2494 N 0 5 0 0 0 0 0 0 0 0 0 0 7.2177 1.1185 -0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 2.5004 1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 1.9565 1.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 -1.7273 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 -1.1005 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -2.0087 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 0.4209 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.6545 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 -2.5567 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -0.4008 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 1.1940 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -0.6674 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -1.0127 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 0.9970 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6540 -0.0001 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 0.6469 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -1.6479 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 -1.3178 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 2.3147 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 0.3501 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 2.6447 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3875 1.6644 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -1.3475 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 -2.8168 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -1.7592 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -0.4060 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -1.3636 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -1.5606 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -3.0948 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -1.6515 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 0.7504 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 0.7042 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -3.5693 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 0.3818 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 1.4186 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -2.6786 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -2.0997 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 3.0977 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7866 -0.3999 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 3.6676 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4399 1.9221 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M CHG 2 1 1 4 -1 M END > 52385464 > 0.8 > 1 8 72 115 11 93 96 48 9 79 83 13 73 99 14 117 77 10 80 97 35 100 37 52 71 95 26 42 40 82 106 91 17 36 67 107 103 18 111 5 30 19 41 108 44 28 104 84 4 105 31 24 68 78 25 38 39 70 51 109 49 12 102 112 59 3 47 54 81 121 89 66 60 2 118 43 122 88 63 94 74 113 20 29 23 65 116 34 76 123 86 119 114 22 75 85 32 98 50 21 33 15 57 55 53 6 90 45 69 58 46 7 92 120 64 62 16 101 61 87 110 27 56 > 33 1 -0.91 10 0.65 11 0.17 12 -0.14 13 0.16 14 0.16 15 0.51 17 0.62 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.45 3 -0.62 30 0.45 37 0.15 38 0.15 39 0.15 4 -0.59 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.59 6 -0.25 7 -0.25 8 0.5 > 7 > 9 1 1 cation 1 1 donor 1 2 acceptor 3 2 3 17 cation 3 4 5 15 cation 5 4 5 6 7 15 rings 6 16 18 19 20 21 22 rings 6 18 19 23 24 25 26 rings 6 2 3 12 13 14 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031F56B800000001 > 58.015 > 45.698 > 10 15 18186238425214670177 10066227 112 18413107238899553269 10280341 67 18262506010262924685 10673678 19 18341898476381315078 10835480 77 18341895181966825290 11007060 377 18335426789911553267 11135609 127 18201430381718207498 11211813 74 18412261706042607797 11386260 185 17988371399660521356 11408170 253 17843126892410108849 11497681 19 17630037403230703943 11991303 11 17274814775181944487 125118 31 18261112954794099860 12661589 4 9006766644888389208 13685833 64 9439404627257620486 14123256 34 10015864288396770844 14251740 57 9295286145421851034 14251757 52 18407757023497325385 14461889 52 17458919209396474195 14556957 393 16773528697583481857 14931854 50 18130241414962426460 15183329 4 15985106318538777808 15419008 145 18041547033164724240 16994733 274 17894912884960239769 17686467 74 18187368745228272929 19053607 189 18052532468644851720 1979834 28 13117998886350266146 20058555 10 18408886217823990661 20281389 69 18114744841449183735 20691028 202 18261394412591169069 20715895 44 18410293640663885904 21033648 29 18186525427645693030 21150785 3 17131833183245658031 21298829 104 18261116296442544276 21424621 283 18186803577716629026 23559900 14 17988920110879270225 23569914 2 17610011855376359940 2748736 6 18187645838357530580 2838139 119 18340482374329431406 34797466 226 18059863835039989911 4073 2 17894920641117522754 4093350 32 17917713474643604292 44249763 50 18059285591219639214 44317340 157 18272370863046497118 445580 167 18412818093533323631 465052 167 8214139664538579626 5104073 3 17676488324059240979 5265222 85 18272087202295825911 59682541 52 16702021963777484874 6328613 192 18411420575357212089 636775 8 9006787518777698200 > 500.2 23.27 3.01 1.01 10.62 0.61 -0.16 18.13 -2.72 0.99 0.3 1.73 0.19 2.24 > 1086.549 > 268.5 > 2 5 10 $$$$