68755 -OEChem-04162410323D 43 44 0 0 0 0 0 0 0999 V2000 2.3744 -2.4068 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 2.3504 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.1662 0.7096 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1347 -0.9321 0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 1.4584 0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 -2.0730 -1.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5973 0.2195 1.8416 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.2339 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -0.0316 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 0.3762 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -1.1625 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 1.2321 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -1.0298 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 1.3649 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 0.3068 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -0.7549 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 0.2962 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 -0.8662 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 1.4508 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -3.1147 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 2.9985 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.2502 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 1.3352 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 -0.3612 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -1.9164 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 2.3530 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 -0.2997 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -0.6018 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -1.8293 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 0.2637 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 1.3209 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -0.3382 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 2.4247 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -4.0756 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -3.3021 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -2.5581 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 3.3628 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 2.3207 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 3.8539 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -2.4402 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -2.0930 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0335 -0.6642 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 1.0816 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 22 2 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 68755 > 0.8 > 2 8 7 3 4 10 5 6 9 1 > 29 1 -0.36 10 0.29 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.14 16 0.37 17 0.37 18 0.41 19 0.16 2 -0.36 20 0.28 21 0.28 22 0.72 25 0.15 26 0.15 3 -0.84 33 0.15 4 -0.62 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.62 6 -0.9 7 -0.9 8 -0.14 9 0.1 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 6 donor 1 7 donor 4 4 5 7 22 cation 6 4 5 15 18 19 22 rings 6 8 9 11 12 13 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00010C9300000002 > 121.9463 > 40.596 > 10366900 7 18113618992907888335 10498660 4 14045742625612306155 11796584 16 16010137705973077034 12251169 10 18413388722376528071 12363563 72 15791729719957637997 12553582 1 18261946367327832342 12596602 18 17775564260513350203 12633257 1 18334287690873455226 12644460 14 18114736144657724856 12892183 10 18338521820516596921 13140716 1 18337661040382721680 13533116 47 18334863792929320691 13583140 156 18334289826068196389 13675066 3 17703783739142140212 14178342 30 18340473539038754766 14289901 80 18413386553454966595 14341114 176 18343026553545932616 14341114 328 18272377520229942561 14790565 3 18337392746898636684 14849402 71 18267304408309180216 14957384 54 16343409653018052481 15238133 3 17489601042857145825 15375462 189 18334574590483667630 15475509 84 17557422081407247552 15527383 91 18334299746941619925 1601671 61 18341332215382037876 16945 1 18264182774311103252 1813 80 17023194781532898527 18785283 64 18188212104326598788 19050596 39 18413108394161437901 20626108 58 8069485659429703692 20739085 24 18187366562488841660 21065198 48 18270403909790342333 21065199 12 18334582326284153129 21503847 285 18272373074896547524 21756936 100 17841993583615555868 21864079 5 16056879156593218937 231179 274 13614518549985823006 23503953 91 18342735238941656025 23557571 272 16443893982210516415 23559900 14 17773898427477466023 2748010 2 17836338490523505452 3737641 26 18192714436828074226 38570 142 18124901163837197028 4028521 119 11959729344237801635 458136 41 18334581290980562436 5104073 3 18340206409495075147 633830 44 18200598123892563524 7097593 13 18340483370392747879 7495541 125 17458059370450941876 > 416.11 10.01 2.67 1.44 6.47 0.32 0.38 -0.6 5.06 -2.63 -0.01 0.49 0.03 -0.57 > 878.815 > 233.2 > 2 5 10 $$$$