57400303 -OEChem-05042412253D 56 58 0 0 0 0 0 0 0999 V2000 3.1996 -1.9985 -0.7746 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -1.1015 2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -2.1535 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.5578 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 4.1847 1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 4.7358 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -2.5253 -0.3807 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.2240 0.3825 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -2.8990 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.0507 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -3.3808 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -2.6996 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -2.5516 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -1.9021 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 -0.2833 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.1910 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5865 0.0315 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 2.4309 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.6448 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 1.4979 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 2.4847 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -0.2735 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 0.6005 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 0.2161 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 1.9640 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 1.5797 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 2.4537 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 3.8756 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 -3.6607 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 0.0570 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -4.4212 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -3.3932 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -2.2293 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -3.6936 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -1.5346 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 -3.0219 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -1.9013 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -0.8702 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -1.3315 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6906 0.3100 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 1.4301 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 0.9649 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 -0.5690 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 -0.2720 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 3.3106 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 2.5204 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -1.7535 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6839 1.7888 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 1.5965 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 2.3353 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 3.4966 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 0.2421 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -0.4469 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 2.6284 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 1.9182 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 5.1455 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 5 28 1 0 0 0 0 5 56 1 0 0 0 0 6 28 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 M END > 57400303 > 1 > 1 31 64 49 42 66 17 9 28 11 20 35 48 2 40 30 45 46 52 51 47 55 38 36 15 5 54 19 27 16 59 63 12 7 37 60 10 57 14 65 58 43 41 25 50 22 18 6 62 23 26 8 53 13 56 33 3 24 4 21 61 29 32 34 44 39 > 26 1 1.45 10 0.3 13 0.36 14 0.36 19 0.57 2 -0.57 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.63 3 -0.65 4 -0.65 47 0.37 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 6 -0.57 7 -0.85 8 -0.73 9 0.06 > 8.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 5 6 28 anion 6 22 23 24 25 26 27 rings 6 7 9 11 12 13 14 rings 7 10 15 16 17 18 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BDBEF00000001 > 51.1121 > 50.823 > 10439779 11 18337096865899443440 10653451 467 18271802454865577232 10670039 82 17400938882279073092 10871710 139 17404869640041205455 10930396 42 18194662793603935698 11135609 12 9366808246894820876 11331351 85 16746750930210057651 11828042 226 17109020233576332749 12100795 323 18192148411282436909 12769317 202 17970627381573167647 13122387 1 16536239485505139649 13402501 40 18261957336352611493 13965767 371 17823400751515228518 14251764 38 18410575085185526325 14466204 15 18190460467876368330 14468879 13 18118127093877029721 14848178 96 18260835873558318775 15003188 100 18412259515561294703 15238133 3 17895764985065709278 15848702 68 18410013226122299182 16067690 210 15502665836762146605 1768 85 18338250335908461713 17980427 23 18127101256766075874 18681886 176 18124021348197386235 20567600 299 18267864973943244149 20621476 13 18411138056097040217 20764821 26 18048611321430442856 21049683 118 17385714795446564411 21133410 127 17969784274956241549 21344244 78 17249187130439011547 21388113 180 18336826515210366813 21475661 188 18407757053567663279 21860390 5 18271530775632459878 23559900 14 18413392029211221313 238 59 18343591732529319393 325973 47 18410575059342538529 3298306 158 18411131468202731705 44317340 157 18412545393391244919 463206 1 17907867197377276409 508180 173 18265908964100268602 508706 21 17896038754902382501 53794403 172 18336270136340604933 550186 83 16008749074184704061 6036956 94 16893697936099962933 6086070 43 18335420119347541011 9981440 41 17836079349240012834 > 540.77 10.91 5.61 1.58 15.5 4.06 0.07 6.23 2.42 -5.13 -0.87 -0.6 -0.32 2.14 > 1115.015 > 307.4 > 2 5 10 $$$$