3238952 -OEChem-05092401203D 45 47 0 0 0 0 0 0 0999 V2000 3.9384 3.7309 0.6832 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -2.2235 0.3388 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 -2.8805 0.7105 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -2.4201 -1.3169 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -0.4940 2.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2901 -0.8334 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -0.5509 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 0.5642 -0.9265 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -0.2895 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 1.4820 -0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 0.0083 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 1.2911 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -0.9414 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 0.3769 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 1.4417 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -0.3842 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.6495 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 -0.3452 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 1.1278 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3534 0.1114 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -0.1946 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 2.0771 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2967 -0.1099 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -0.5763 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6006 -0.6865 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 1.6954 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 0.3686 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 -1.9948 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -0.5662 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 0.8162 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 2.1491 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 1.6817 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.3170 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -1.8115 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -0.4057 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 0.9772 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 2.3029 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 1.8185 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 2.4656 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5339 0.5503 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -0.9841 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3518 0.1219 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8770 -1.0321 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 2.4196 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 0.0905 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 3238952 > 1 > 1 44 49 11 40 25 24 43 45 27 16 35 51 8 9 32 33 50 48 28 30 53 54 39 41 23 36 26 17 42 6 34 19 13 22 29 38 46 18 37 3 14 21 31 55 52 12 10 47 4 2 20 15 5 7 > 35 1 -0.18 10 -0.55 11 0.27 12 0.27 13 0.3 14 0.3 15 0.33 16 0.71 17 0.57 18 0.05 19 0.12 2 -0.34 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.14 25 -0.01 26 -0.15 27 -0.15 28 1.16 3 -0.34 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.81 9 -0.66 > 8.2 > 8 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 6 18 20 23 25 rings 6 19 21 22 24 26 27 rings 6 8 9 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00316C2800000001 > 61.3612 > 40.597 > 10316853 100 18041000635604013146 10951579 204 17169264841485682101 11505856 67 16465028082209775332 11524674 6 17748826358804458099 117089 54 17976541603475980594 11796584 16 16443350926445499809 12236239 1 17703792539857079941 12616971 3 17704346675978765828 13533116 47 18412263952141373904 13617811 41 16298105367407146854 13673619 4 18260549983682483484 13685833 64 18260547810054361526 13782708 43 18334857212532865263 13914758 101 18412830153812286889 14216079 64 18186518787357215035 14251764 18 17846498157762165201 14347424 109 18342455950372578048 15131766 46 17771334563646398041 15183329 4 16415487077347325873 15419008 47 17894622660903416133 15419008 91 17386550479844325629 173720 79 16487258768107427901 19377110 9 16988843865217582767 21130935 74 18338800117323438915 21150785 3 12685093683182847573 21344244 78 17846772980588896320 21781051 124 16153724136709840139 22956985 138 15288136777450291208 23016692 55 16081088190454167612 23559900 14 17241056516960882933 249057 25 17703802426713930105 255183 451 18201168638074248620 3004659 81 15864074290656369973 3178227 256 18339636842089638792 3383291 50 17458348576627073763 34797466 226 17312822710294864900 3663271 9 17988925608463730443 4073 2 18191587656041011954 439807 62 17313384479438273850 445580 167 9007051341222167489 5104073 3 18341325583837073160 5109719 28 12967122852298416611 5265222 85 13984960557845901225 59755656 215 17167858647760559587 86090 222 17968101893685437834 9831232 110 17821732740520345339 9962374 69 18338786901687963678 > 523.72 23.74 2.49 1.29 23.45 0.36 -0.16 -7.19 -3.79 -7.58 -0.23 1.38 -0.01 1.05 > 1113.052 > 293.7 > 2 5 10 $$$$