2765086 -OEChem-04192415053D 41 43 0 1 0 0 0 0 0999 V2000 3.9946 2.7518 0.0762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 1.6530 -1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -0.2507 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5968 0.8032 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6779 -0.5788 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9102 -0.5979 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3265 0.1195 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 -0.8702 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -0.0426 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 0.5651 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -0.4229 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 0.7755 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 -0.2125 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 0.3865 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.2283 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8024 1.1906 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.0385 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -0.4320 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 -0.5612 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7798 -1.5310 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -1.6603 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5785 -2.1453 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 -1.6056 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4712 -0.0633 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2657 0.3843 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6411 -1.3501 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 -0.2277 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 1.2069 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 -0.4308 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -1.9475 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.8889 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -0.8992 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 1.2424 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -0.5217 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 0.2696 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.2703 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 0.0401 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 -0.2066 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -1.9083 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -2.1363 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 -3.0003 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 2765086 > 0.8 > 1 6 2 8 3 9 4 5 7 > 30 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.12 15 0.49 16 0.57 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.84 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 7 0.37 8 0.37 9 0.1 > 6 > 6 1 2 acceptor 1 3 cation 1 4 donor 5 3 5 6 7 8 rings 6 17 18 19 20 21 22 rings 6 9 10 11 12 13 14 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 002A311E00000001 > 71.3523 > 30.446 > 10 15 13614232698321497106 10670039 82 15864345796787237566 11858739 19 18410855464623576179 11954058 11 17346050965762235158 12236239 1 17418375787842922531 12390115 104 17241034394117299301 125118 31 9006791886411557479 12596602 18 15769775736641655674 12616971 3 17846493746872859733 12670543 26 17240480286878703235 12954195 1 17895751786615163869 13533116 47 18059858380668569392 13544592 145 17967816075900087424 13668630 136 18412544310500661335 13685833 64 18411419497135739418 13782708 43 18409168848642639731 13914758 101 18201721709445016393 13955234 65 18271239534575656432 14211702 104 17988645263412403839 14251752 14 16588020195562515027 14251757 52 12324237261408655575 14294032 229 16010421350346480405 14341114 328 14979948169284146162 14366163 111 13695875831089211838 14528608 73 13190344577576798466 15183329 4 16805324357692288551 15188451 53 17561079164292044154 15510800 12 18339371760354594314 17844677 252 18334576841347464381 17857418 61 17418091027168900479 18222031 100 18271815588526453910 18335252 98 18190185779016102563 19784866 240 18272095976085264639 1979834 28 11455891377708674344 20028762 73 17775567507641125294 20369508 70 18260261941806161792 20397935 70 17489592247133232678 20645477 70 18410575093923056464 21150785 3 13406799943428245131 21279426 13 17967803934655796021 21307412 95 18041291979946233946 21315763 178 16415473835868264927 21315764 119 16443346429641478258 21344244 78 17632570540402409064 21521239 73 18336818780190440635 21781051 124 16443642263131183891 220451 1 17703795876851633037 22061861 79 18408040719283442335 22079108 93 10015578406820635037 221357 26 17894346670372607748 22149856 69 12534798222600929391 2215653 11 18040435490304559515 22224240 67 11239996763921777029 2303208 19 17894920663198306003 23081809 10 17775291594862664481 23536379 177 18201720661256614345 23559900 14 17822294633932728776 23569943 247 18043528318215251427 29717793 49 18412544310146895697 3004659 81 17561372798305332684 328311 84 18040721377119973403 3411729 13 14476094848452820698 3472631 163 13262693538286631586 34797466 226 17603874450262637901 3886686 26 14902032179371732174 4058900 60 14707758504019726809 4072396 5 15769780147657075061 4340502 62 12391515282336808244 44062 13 17895764005581077171 46194498 28 18260266361143211700 465052 167 18341617001646963806 5104073 3 15122940850730881843 5374978 207 15052016762400821584 5718773 13 18194117422608732290 59682541 52 17967803925749232899 59755656 215 17749103370750874739 6025842 7 18341614871612378988 6438161 24 17168413884274555634 8988823 20 18201999962800720040 960060 61 17603876598205124062 > 438.79 17.9 1.85 1.38 14.65 0.52 0 -8.52 1.77 -4.09 0.32 0.4 -0.22 0.69 > 927.916 > 246.9 > 2 5 10 $$$$