68631044 -OEChem-04242401123D 40 42 0 0 0 0 0 0 0999 V2000 4.1007 -1.0604 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 1.7155 -2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -0.7110 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -3.2003 -1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -3.0276 -1.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 2.0566 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 3.0407 1.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -0.8141 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -1.0594 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -1.4180 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 0.0238 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 0.6168 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -0.4666 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 0.3714 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -1.9516 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -1.2705 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -2.6408 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -2.4932 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -0.4913 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 1.0014 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 1.4908 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 1.7406 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.6930 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 3.1290 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 3.7254 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 0.2118 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -0.6474 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 0.7962 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.9989 3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -1.5818 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -2.9744 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -3.2187 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.2679 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 1.1770 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -2.3891 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -3.9308 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 3.7260 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9103 1.9247 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0096 2.6650 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 4.8053 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 2 0 0 0 0 3 10 1 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 21 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 40 1 0 0 0 0 M END > 68631044 > 0.8 > 4 62 14 86 64 60 91 78 65 58 11 49 90 24 10 79 68 88 93 57 36 31 56 75 70 85 34 53 87 15 77 66 42 22 84 94 12 54 38 8 89 82 67 18 45 55 20 74 40 83 3 17 9 52 50 35 95 48 63 97 81 73 25 41 23 61 80 72 59 39 30 16 5 37 92 28 76 1 7 33 44 19 46 69 71 21 96 2 43 47 13 26 32 51 29 27 6 > 36 1 -0.57 10 0.31 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 0.14 16 0.4 17 0.16 18 0.41 19 0.4 2 -0.57 20 0.09 21 0.54 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.15 3 -0.62 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.37 39 0.37 4 -0.62 40 0.15 5 -0.9 6 -0.8 7 -0.62 9 -0.14 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 acceptor 3 4 5 18 cation 6 3 4 10 16 17 18 rings 6 7 20 22 23 24 25 rings 6 8 9 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 51 > 04173A0400000004 > 96.8357 > 50.747 > 10319926 262 17748824129067032912 10670039 82 17689168120353992276 10871710 139 17039239177333571876 10928967 22 11242235351593822752 11221954 11 18260829323575137949 11582403 64 17824232978981469719 11640471 11 17561086925076304478 11725454 13 18041830728111921591 12100795 323 18190174770556688749 12403259 327 17676198053200322562 12422481 6 18192126370343639616 12633257 1 16660914586426129260 12788726 201 17613443242731386650 13134695 92 18124322601355706502 13140716 1 18269562796359500210 13402501 40 18188203195878761317 13583140 156 18186804660238519235 14251764 38 18335701620399776429 14289585 56 17483685498400767022 14468879 13 18263360446644843857 14957384 54 18263912401614083480 15003188 100 18410568453808691245 15003188 8 18267567165411908088 15295992 7 18114179705357324539 15806764 133 18191050956906597911 17974551 9 16950829319833638401 20554085 129 16951119553145353213 20567600 299 18270957942827875624 20621476 13 18411697690425613688 20681677 76 18335990791857453403 20715895 44 18340477864461329097 21033648 29 17967255273857893537 21133410 62 16819405546082474805 21475661 188 18187640289133286989 21756936 100 17175471907222511316 21860390 5 18272091530978860332 23559900 14 18339645520984043891 238918 7 18190438533278129148 469060 322 17112140092637689146 474 4 18272088275282970371 49207404 50 18119267270007478058 495365 180 18271515459773897984 5048184 11 17981616167011195568 5252454 2 17981622759617378416 59025328 239 17338978755973960559 5969126 39 17479742611682560598 7399639 24 18192727841347029035 9862522 239 18119804956910691781 9981440 41 18268136746351106017 > 477.84 9.2 4.21 1.71 4.18 0.71 -0.55 7.46 -0.24 -3.92 1.18 1.69 -0.41 2.87 > 1056.001 > 254.1 > 2 5 10 $$$$