56913272 -OEChem-04242417123D 49 51 0 0 0 0 0 0 0999 V2000 -5.4802 -0.7698 -1.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -1.3825 0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 1.8828 -0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 1.0107 -0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 -1.4817 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 2.7052 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 0.4592 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 2.4344 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 0.1894 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 2.1393 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 0.7535 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 1.7099 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -0.5599 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 0.5306 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 2.4921 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 0.1334 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 2.0951 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 0.9157 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 -2.8243 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -1.0861 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 -3.7395 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -2.0525 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -3.0040 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 -2.5509 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 2.5141 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 3.7685 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.1538 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 0.1213 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 3.0343 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.7690 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.3838 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -0.8765 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 3.2166 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 1.6769 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 0.7816 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 1.5109 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -0.0676 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 3.4129 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 -1.2236 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 2.7044 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 0.6401 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 -3.1899 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6770 -2.7869 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -3.3934 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -3.7791 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -4.7554 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 -2.0831 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 -3.9069 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 -2.9245 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 39 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 9 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 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 56913272 > 1 > 4 100 32 58 67 38 34 75 73 93 18 12 101 40 77 99 37 30 79 35 45 13 85 90 41 80 22 29 82 86 88 98 47 94 65 57 25 74 33 19 15 95 44 78 69 46 17 55 81 87 89 71 24 54 42 14 43 60 91 28 66 1 51 8 92 23 62 56 27 10 63 72 59 36 21 20 83 11 61 96 5 97 70 53 26 48 68 2 84 52 64 16 39 3 7 49 6 9 50 31 76 > 31 1 -0.57 10 0.41 11 0.33 12 -0.14 13 0.57 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.3 2 -0.28 20 0.09 22 -0.15 23 -0.15 24 -0.01 3 -0.81 37 0.15 38 0.15 39 0.37 4 -0.81 40 0.15 41 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 0.27 7 0.27 8 0.27 9 0.27 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 5 2 20 22 23 24 rings 6 12 14 15 16 17 18 rings 6 3 4 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03646D7800000004 > 40.9709 > 40.598 > 10042902 136 18260554402560239780 10571361 74 17843671412632268511 10981352 41 18271806865068704255 11197282 1 18410016532941590591 11545043 162 18339075978213618552 11796584 16 18046623409277014356 11963148 33 18264481957454403250 12107183 9 17914907434938883481 12422481 6 17846784013858986023 12623949 98 18271535281179591310 12633257 1 16271920540814733532 13103583 49 17773324439263486480 13402501 40 18339644413304377142 13533116 47 18272367602723279153 13782708 43 18341894069565274230 13911852 28 18199183988872878294 13955234 65 18128533954534557568 14211702 104 18262801890680817307 14251740 57 18337112366304597347 14251751 18 18411421687273771642 14251764 30 18266741286276900810 14420673 8 18197221338693854190 14848178 5 18335697312731675253 14950920 106 17775011197701037121 15475509 84 16987997177267649696 17138139 8 17895196533417197746 17492 89 18409450331903186853 17959699 21 9223237342570236829 1813 80 17458623436389251829 18222031 100 17676204671439106692 20398071 356 18334864952365074363 21585480 29 17770767211287551447 21682296 61 18412547596229608271 23424784 1240 18263651830222311419 23559900 14 18408598163200144509 25122255 55 18335142011941077715 2748736 6 10231754440304134131 2838139 119 8718533992187459296 2916195 48 10087637105044998717 3089732 80 18409735053590602947 312425 54 18201445774617272497 3146122 67 17971765625142978747 316301 35 18409445869511112282 3421961 26 18272646823554439344 50009960 94 18189873440341937578 5104073 3 18131077038940093161 56633871 153 18340209704231440919 57634706 229 16408130438758106808 59755656 215 18188203179326191125 636775 8 17912934882111518086 7970288 3 18334858298785460247 8863177 126 18411983559406685930 960060 61 14634863162950403681 > 467.23 15.95 4.27 1.15 7.28 2.43 0.09 16.76 2.05 0.6 -0.06 -0.49 -0.2 2.62 > 982.265 > 265.2 > 2 5 10 $$$$