61280306 -OEChem-03282410103D 32 34 0 0 0 0 0 0 0999 V2000 -0.8380 -2.5800 0.5434 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 2.2269 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 0.5008 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 0.7655 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.2520 -0.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -0.6643 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -0.2442 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 0.9798 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 -0.9275 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -1.0265 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -0.0058 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.6826 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -1.6713 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -1.3431 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4695 1.3956 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -2.2017 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 1.9158 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9507 2.4492 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 0.2291 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -0.9898 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 1.4803 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -2.7321 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 1.4736 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -2.1161 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 1.8721 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 0.6459 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -2.9083 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 2.3985 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 2.3228 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1507 2.0102 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 3.2441 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8775 2.9076 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 61280306 > 0.6 > 1 15 23 14 28 12 21 31 6 16 5 27 30 11 9 2 19 24 29 7 25 4 13 18 8 26 22 3 20 10 17 > 22 1 -0.08 10 0.33 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 -0.11 17 0.56 2 -0.36 21 0.15 22 0.15 23 0.36 24 0.15 27 0.15 3 -0.36 4 -0.9 5 -0.57 6 0.05 7 0.45 8 0.08 9 0.05 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 9 10 16 rings 5 2 3 8 11 17 rings 6 6 8 11 12 13 14 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03A7103200000001 > 31.301 > 40.751 > 10411042 1 17401204474097775787 10608611 8 18263921210481159478 11089746 13 18059847381173181324 11405975 8 18333445456661760146 12107183 9 18264762160535206474 122479 349 18408604794381463247 12390115 104 18338531806347357979 12633257 1 18187911890006181154 13785724 45 17690841155548956339 14790565 3 18339083683843954913 14848178 96 18411129251746477313 15196674 1 18409728486485081782 15475509 35 16009873801533748627 15778101 99 18410015471999512444 17834072 32 18410576188854776353 17959699 21 18413670222949196425 18186145 218 18261104162595514782 20621476 66 18336270119440225916 20645477 56 18040991843478364871 20645477 70 18272933825922192038 212847 35 18271802393548326033 21304253 335 18335424585996951980 21421861 104 17822558410066391314 23402539 116 18271800246043442647 23402655 69 18343578559906944078 23559900 14 18413386519475731338 23845131 108 18113620046135433643 270888 7 18412262814154648273 283562 15 18190173684779548507 293599 30 18409731742455069717 335352 9 18409729526531961918 3472631 163 18272370846051341877 351380 3 8070017866539827041 3545911 37 18408886273462990391 4214541 1 18337106868783498623 46194498 28 13110088974104289401 465052 167 10737295623332445609 474 4 18411136892751389539 5104073 3 18114455747216399538 543358 83 18411699863995089386 59124914 9 18410292471768208401 59682541 35 18260843596969996081 602551 16 15719689735053275243 633830 44 18340482279714037871 77779 3 18337390542873310982 7970288 3 8934705687860049537 8272917 22 18342739563968877422 9709674 26 18337112392555137574 > 352.58 11.96 2.76 0.71 9.08 0.01 -0.01 10.55 -0.67 1.09 -0.49 0.41 -0.01 -0.56 > 750.401 > 201.6 > 2 5 10 $$$$