71218370 -OEChem-04192418383D 50 53 0 0 0 0 0 0 0999 V2000 0.2838 -2.2688 2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 2.0457 1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 3.5060 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 0.1549 -0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -1.3612 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -0.6055 -0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 0.0570 -1.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 2.5691 1.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 0.3141 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 -0.1310 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -0.9459 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -1.4114 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 1.3540 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.8161 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 1.0621 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -1.7598 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -0.6507 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -2.8737 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 0.6903 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0509 1.1637 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -1.6464 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.8164 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 0.3898 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5686 0.4201 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4117 0.8936 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 -1.2079 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1706 0.5217 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.6569 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 2.6960 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 1.1737 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 0.5033 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -0.2922 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 0.7024 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -0.7720 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -1.7831 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -2.2764 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -1.5859 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 1.7562 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 2.1694 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 0.1995 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -3.7577 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 0.6051 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 1.4692 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -3.6492 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 0.1302 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8814 0.9766 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -1.7334 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2303 0.3121 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 1.8522 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 3.1955 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 28 2 0 0 0 0 3 29 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 23 2 0 0 0 0 7 26 1 0 0 0 0 8 29 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 M END > 71218370 > 1 > 1 61 39 15 73 86 89 46 69 77 100 107 13 49 82 48 70 105 76 97 84 99 91 74 11 51 95 98 53 96 87 106 23 113 35 16 26 94 47 55 71 85 54 27 110 24 78 8 102 103 63 104 45 57 81 67 21 56 22 33 111 28 80 62 83 88 29 36 4 30 44 92 101 17 10 66 31 79 37 41 58 12 32 34 72 42 14 65 90 20 59 43 60 108 112 7 18 75 38 9 25 52 2 93 68 40 109 3 6 5 64 19 50 > 40 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.41 14 0.62 15 -0.14 16 0.01 17 -0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.2 22 -0.11 23 0.1 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.65 29 0.63 3 -0.57 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.66 50 0.37 6 0.33 7 -0.57 8 -0.8 9 0.27 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 3 6 7 23 cation 5 6 7 21 23 26 rings 6 15 19 20 24 25 27 rings 6 4 5 9 10 11 12 rings 6 6 16 17 18 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043EB4C200000001 > 70.9168 > 50.848 > 10 15 16805326608387150509 10074138 170 16660932204756420835 10638233 991 18201439139030014617 10673678 19 18131637793753580846 10721379 63 15266761321686296746 11101153 10 18342178822272419121 11181472 205 17911799073751532689 11211813 74 18262792970640522069 12730499 353 18335145245566512243 13383665 225 17753070546195559414 13383668 362 17167856444326741546 13533116 47 18131913741160408041 14461889 52 17022915536287974707 14565420 104 17967246490327741179 14681490 219 18272368642385518025 15003188 100 18411421696048082470 15183329 4 16128660756170011777 15475509 8 12751244705573920483 173720 79 14923948933990547331 20157964 124 18343584031948369734 20554085 129 16950279599001792209 20715895 44 18411418449591130248 21033648 29 18040722510685514050 21049683 118 17822001043159362322 21521721 280 18410859833365244659 221357 26 18271247110348917660 22149856 69 16734689464136611105 23516275 100 18261949751557918932 23522609 53 17346053181965470401 24771293 8 18187081784835105421 2747138 104 17967829228108416657 2838139 119 18335976485046733239 3004659 81 15123500389746884731 3246875 12 18260831553027148779 34797466 226 18272935986358923855 394071 54 18334579053171342893 397830 11 18188502379822791211 4112364 45 18115289160483263968 437795 51 18411703205838303289 44249763 50 18040997375918780283 44317340 157 18131071549539280574 445580 126 18342166778909308200 445580 167 18272362097434730765 46194498 28 18130507414195790318 5109719 28 18114752615651641761 53794403 172 17968950810623892813 57091435 61 18334854996103133928 57634706 280 18113899381701005043 57816373 69 11602536507448546880 58902169 19 17846777377727818679 59682541 52 17489318473106652572 9658208 31 17894925030785212738 9980921 177 18263906827463971944 > 554.29 20.97 3.13 1.51 28.54 0.88 -0.23 14.68 3.98 -7.45 -0.34 0.45 -0.44 1.59 > 1205.731 > 301.4 > 2 5 10 $$$$