33471 -OEChem-03292401113D 28 30 0 0 0 0 0 0 0999 V2000 -0.4244 0.3334 -0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -0.7894 0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 1.4685 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.9685 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 1.6155 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 0.3877 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -1.3489 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 0.6055 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.9282 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -1.7657 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 1.4683 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -1.1750 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.1994 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -0.1028 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 1.3460 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 2.3773 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 2.6195 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 1.5532 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -1.0828 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 -2.4421 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 0.7031 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 0.8737 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -2.8424 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -1.3402 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 2.4905 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 -2.1879 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 2.0218 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -0.2897 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 33471 > 0.4 > 1 2 3 4 > 18 1 0.05 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 2 -0.9 23 0.15 24 0.36 25 0.15 26 0.15 27 0.15 28 0.15 3 0.26 4 -0.33 6 -0.15 7 0.45 8 0.27 > 1 > 6 1 1 cation 1 2 cation 1 2 donor 5 1 4 6 9 10 rings 6 6 9 11 12 13 14 rings 7 1 2 3 4 5 7 8 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000082BF00000001 > 21.4006 > 30.574 > 10608611 8 18410852127265597892 10967382 1 18410855425805385734 11132069 177 18412539920531927321 11471102 22 18188788213494962011 12251169 10 18410012113345617017 12346645 44 18339361976080619920 12382932 28 18340770338627355345 12491281 212 18411427210501279872 12696612 119 18335424568927644332 12932764 1 17749384806940601326 13140716 1 18337947879494055968 13221675 6 18409166610442120598 13380535 21 18411990126279650486 13380535 76 18412261709957435759 14144814 61 18410008836354115936 14325111 11 18411136935242217388 15219456 202 18131075883414412206 15309172 13 18411984658670361443 15442244 35 18267866077823516922 15536298 74 18343021090843345710 15775835 57 18341618130595537025 16945 1 18338229496231112894 17804303 29 18338803308225436558 17844478 74 18040719151514562941 18186145 218 18343586213770780452 200 152 18200579376708138071 20510252 161 18272936058782413697 20525323 117 18341887528208568431 20528008 55 18410851049666383637 21267235 1 18410582794156125766 21501502 16 18411134757788626990 22445834 79 18261670389603552290 2334 1 18409726279098511188 23402539 116 18201147867212043471 23463225 33 18335420162322769028 2748010 2 17329984699297415526 5104073 3 18410573989462256682 53812653 166 18342733014338500928 69090 78 18342451526529557847 7364860 26 18199189486199109830 > 278.15 5.83 1.9 0.72 0.13 0.04 -0.01 0.79 1.03 -0.23 -0.06 -0.16 0.03 -0.21 > 606.484 > 149.1 > 2 5 10 $$$$