68552378 -OEChem-04262405493D 53 57 0 0 0 0 0 0 0999 V2000 5.3418 0.4981 -2.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 1.2307 0.3939 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 2.2712 -0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -3.8357 1.5092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 -3.0090 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 3.6070 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 3.3850 1.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 0.5123 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 0.4915 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 2.6070 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -0.7360 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -0.7216 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 2.8392 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 1.0519 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -1.7873 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 1.0098 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.8298 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -1.8877 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -2.7099 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -2.9207 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -3.7061 2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -2.0397 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -0.7451 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 0.2177 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 -2.3716 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 -0.1142 -1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 -1.4087 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 1.5605 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 2.3508 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 2.1356 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 4.0547 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 3.2317 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 2.8274 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 3.9076 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 2.3568 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 2.7039 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 1.1291 3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 1.9813 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 0.3410 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -1.5363 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -2.1004 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -2.7311 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -1.1856 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -2.6650 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -4.4503 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -3.8977 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -0.5118 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -3.3767 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 0.6114 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 -1.6661 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8318 2.0089 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 1.6300 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 5.0608 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 20 2 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 46 1 0 0 0 0 6 29 2 0 0 0 0 6 31 1 0 0 0 0 7 30 1 0 0 0 0 7 31 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 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 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 68552378 > 0.8 > 12 7 117 33 74 58 115 54 16 8 99 64 13 38 9 31 104 71 20 39 72 18 127 81 86 62 1 48 11 41 121 118 29 42 95 30 124 119 4 125 85 101 10 26 46 66 73 63 44 100 89 107 50 52 34 28 111 27 114 21 131 22 32 43 24 47 135 37 103 5 56 78 25 87 75 134 136 79 88 110 68 23 91 76 53 94 123 80 129 82 96 59 57 112 6 84 36 102 3 133 116 61 105 2 67 14 97 128 69 65 55 120 77 130 92 90 113 83 109 15 40 51 98 122 19 45 108 93 35 126 132 17 106 60 49 70 > 41 1 -0.57 10 0.26 11 -0.05 12 -0.18 13 0.3 14 0.71 15 0.05 16 0.18 17 0.18 18 -0.15 19 -0.15 2 0.05 20 0.41 21 0.16 22 0.1 23 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.16 3 -0.73 30 0.16 31 0.47 36 0.37 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 -0.24 9 -0.33 > 4.6 > 12 1 1 acceptor 1 2 cation 1 3 donor 1 5 donor 1 6 acceptor 3 4 5 20 cation 3 6 7 31 cation 5 2 8 9 11 12 rings 6 2 3 8 10 13 14 rings 6 22 23 24 25 26 27 rings 6 4 15 18 19 20 21 rings 6 6 7 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 72 > 041606BA0000000C > 95.6314 > 60.999 > 10483366 6 17264990398085389694 10498660 4 18336253660840457591 10670039 82 18409728495301792044 10871710 139 18412823595381245541 10937287 8 18335985276971421171 10940486 97 17769354042762797807 11049842 53 17700122202271814391 11059048 146 18410856525612490729 11211813 163 18410586072186837948 11434127 23 18267585887036532812 11513181 2 18202845448096982727 11720765 8 17842844313773670662 12788726 201 18266167525547599211 13944108 23 17545891425336329173 14117953 113 17044848327782299781 14187579 7 18272088335449559333 14251764 75 18268438936514936457 14289585 56 17536048666222002924 14840074 17 17603595109969388213 14931854 50 18339628045146673701 151778 21 18120936092815275953 15513586 35 16157674840417419844 16067690 210 18202002122932140533 161222 10 18261126187298559628 16991981 162 17846783975526001025 17909252 39 17346883347350893234 20465049 17 18052835649599473827 20764821 26 17901077777573765093 21033650 10 18044674215832246902 21859007 373 17913199048084994120 21864079 5 18339637837688205099 22393880 68 18273211993399460016 23559900 14 17558259939190133903 23569914 152 17625847984786872972 23569943 247 15795901315072760568 312425 83 18060144219105687214 3493558 16 17176308643739093380 3534868 343 17910354388049717359 38570 142 18117859723346572214 469060 322 17386860580915012075 474144 1 17977663104733711065 4756261 7 8283903587190003190 5048184 11 18339359648277183785 508706 21 18268151031581429672 5252454 2 18337387120085076021 5283173 99 18341618178652664544 5895379 119 18128521683374908874 6058803 2 18193252145512144935 6700243 42 17560227167604037367 7288768 16 17894920620180236747 9980921 221 18264508333085815708 > 602.21 12.26 5.43 1.94 1.8 0.82 -0.29 10.63 -6.68 -3.44 2.68 0.86 -1 -2.53 > 1343.238 > 318.3 > 2 5 10 $$$$