54470093 -OEChem-09042104543D 42 42 0 0 0 0 0 0 0999 V2000 2.2233 0.0081 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -2.1644 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 2.1819 0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4579 0.2688 -0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 0.5277 -0.1261 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4447 0.9018 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 -0.5691 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 1.7507 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2378 0.0277 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -0.3263 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -1.0109 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -0.4754 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -0.8779 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -1.2890 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 0.4713 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -1.8377 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 0.8610 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 -0.0987 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -1.4480 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 3.0983 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 1.6978 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 1.3035 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 -0.6666 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -0.2790 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 -1.5238 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 2.0920 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8244 1.4695 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5352 2.5280 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3261 -0.0551 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -0.9609 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 0.7526 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -0.7060 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -1.1258 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 0.5677 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -2.3357 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 1.1925 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -2.8937 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -2.2061 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9985 -0.5272 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 4.1016 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 3.0921 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 2.9344 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 3 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M CHG 1 5 1 M END > 54470093 > 0.8 > 1 43 93 72 65 78 8 31 81 24 92 62 98 85 25 19 63 3 33 73 32 99 5 59 41 66 45 54 11 84 95 96 101 12 2 88 61 74 42 68 36 14 94 20 76 48 15 89 23 64 27 82 34 75 83 39 6 29 4 47 22 52 50 21 16 80 71 87 13 57 90 53 58 26 100 7 30 38 17 46 28 10 55 77 49 56 79 97 44 51 9 69 60 37 35 86 70 18 67 40 91 > 26 1 -0.43 10 0.28 11 0.71 12 -0.14 13 0.03 14 -0.18 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.57 20 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 5 -1.01 6 0.5 7 0.5 8 0.5 9 0.5 > 7 > 5 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 6 13 15 16 17 18 19 rings > 20 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 033F25CD00000001 > 70.6492 > 25.372 > 10087517 78 18408319986320408988 10411042 1 17906733958310561799 10595046 47 18409727365651760754 10670039 82 18410012105083184716 10730089 173 18413108355390798009 11315181 36 18040718107884852751 12107183 9 17759234094457803970 12236239 1 18040992964417492466 12390115 104 18128827356793178353 12596602 18 17168143459562830201 13167372 99 18335419063417887160 13533116 47 16950833736088549682 13631057 29 17750516368126901227 13668630 136 14908183074807768892 13685833 64 10303813198182838047 13740256 8 9079111163831390874 13785724 45 17830726562012756666 14251764 75 17694791722951290809 14933364 13 18413111675695741636 15183329 4 18411704270895142786 15348495 7 11602830128856176718 15537594 2 11959735953607194029 15716309 27 10737282459120221098 15778101 99 18342181016715338089 16079462 125 17561072632100143154 17844677 252 18412271661755148764 19489759 90 18412263947413623611 20281389 69 17821723936269567508 21315763 129 18412825815568166076 21315763 28 18410573998685355446 21623969 137 13623525749768169544 22061861 79 16845299328277393726 23035841 295 9511468822607535028 23081809 10 17967532389732786642 23402539 116 18411695525719586942 23559900 14 18270954756415413769 26918003 58 11818992980720897535 2767999 5 18113335323587745164 2916195 48 18272083950836186664 34797466 226 17775011210591193804 3545911 37 18411138035012359979 397830 11 12902128542922379276 4073 2 18041003985752350610 441001 317 18411983550716290785 445580 37 18411710880628557836 5104073 3 18115311055741365635 531348 171 18130508543777970463 54446538 1 18409729582034097196 59682541 35 18113910398745501155 59755656 215 18341338803936242806 59755656 520 17676201402958789418 6299153 45 18190174590789969954 6327066 14 18119805821149119685 7062679 6 18407764733348957836 9981440 41 18334018280903419819 > 383.13 18.87 2.26 0.79 19.98 1.39 0.04 5.8 -1.93 -2.47 0.14 1 -0.05 -0.47 > 773.97 > 226.6 > 2 5 10 $$$$