3594855 -OEChem-05112410383D 50 52 0 0 0 0 0 0 0999 V2000 -2.0546 -0.6884 0.9394 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 2.3574 1.5908 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 -0.4624 -2.0059 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -2.0779 1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -1.9209 0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -0.2540 2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -2.1009 -2.3953 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6007 -1.6207 -1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 0.0944 0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -1.6842 -1.4058 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0784 1.7448 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6410 0.4101 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 1.7657 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 0.0482 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 1.3787 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 2.9414 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -1.0184 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -0.9425 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -0.7971 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.3424 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -0.4703 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -1.2696 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -0.3976 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 0.6348 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 0.7971 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 1.6633 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 0.0785 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 0.2272 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9323 1.8120 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7007 1.0938 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 1.8274 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 0.4329 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -0.3827 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 1.0514 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 2.7529 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -0.9471 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 0.7494 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 2.1262 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 1.3490 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 2.9472 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 2.9326 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 3.8812 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -1.7050 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -0.1556 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -0.0228 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 1.5380 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 0.5183 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -0.5975 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 2.4867 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 1.2092 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 26 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > 3594855 > 0.8 > 1 60 36 55 44 54 4 41 62 26 34 39 9 57 42 6 40 29 25 17 59 46 51 12 47 49 32 13 30 37 15 48 53 56 28 19 61 27 43 45 2 11 20 16 23 58 14 38 8 35 10 21 22 52 33 50 31 24 18 5 3 7 > 32 1 1.2 10 0.91 14 0.3 15 0.3 17 0.54 18 0.09 19 -0.01 2 -0.19 20 -0.15 21 -0.15 22 0.13 23 -0.15 24 0.25 25 -0.14 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.19 30 -0.15 4 -0.57 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.52 8 -0.52 9 -0.66 > 7.2 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 9 11 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0036DA6700000001 > 98.5846 > 45.913 > 10 15 15068627093235964180 10319926 262 13623541147252337861 10533779 1 17897443024810470420 10591671 39 18131068260047908815 10670039 82 18060421283145780800 10906281 52 18271818878234058489 11991303 11 18272365412469982543 12422481 6 15068628209711404366 12596602 18 17822011995610270515 12633257 1 15719958067989358788 12760667 363 11024109837234562229 13257819 37 17775287187577522183 13383665 225 17845384263239091425 13685833 64 12967130523114866172 13782708 43 11959732651025067888 14840074 17 18334012800282446469 14856354 85 17988637532855658879 15119646 104 10879992471541611620 15183329 4 18059860566939116384 15301273 46 14634867518627243866 15475509 35 8934995937359312220 15510800 12 13470418785865846356 15961568 22 18337394846636666557 18335252 114 18261108565865057284 20567600 247 11312056526206091412 21033648 144 17821727230614933007 21033650 10 16988297377768396953 21344244 181 14548732941010316503 21637258 2 10303809865288131795 21781051 124 17489304243595742559 22061861 79 14117796907777125232 22122407 14 18261403260266315152 22393880 68 16486962973841510659 23522609 53 18200889370110121105 23536364 44 15698002894930019193 23569914 152 12747608414188694081 23576562 1 17986946547500317252 24771750 20 15334854184030977490 249057 25 18340481149699458041 249057 3 18260828160314754042 2838139 119 18407761425823557484 33382 64 11167942455064065528 397830 11 17096102362678844049 4058900 60 18201165360197413607 5104073 3 16878223156062475360 5718773 13 13541923252788491764 59755656 215 15841549652384033293 6608658 132 18272093772947215089 > 567.38 18.6 2.39 1.91 0.39 0.84 -0.36 14.18 -3.07 2.94 0.05 -1.56 -0.49 -1.87 > 1212.038 > 317.4 > 2 5 10 $$$$