56288642 -OEChem-04262414193D 51 54 0 0 0 0 0 0 0999 V2000 -5.0277 2.4076 -1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -3.0170 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.2310 -2.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -0.3262 -0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 3.9091 0.4669 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 -1.4715 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 1.1438 -0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 2.4970 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 2.0121 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 1.4381 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 0.6284 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 0.0502 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -1.6802 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 2.9128 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -2.2474 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -2.4644 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -3.5989 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -3.8160 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -4.3834 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -1.8931 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.8030 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.4412 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 1.3944 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -1.0138 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 0.7267 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -0.0084 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 2.5985 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 1.9302 2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 2.8641 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 3.3948 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 1.9529 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 2.7122 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 1.7381 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 1.3640 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 0.3025 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 0.6749 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 0.0200 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -0.6693 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 -2.0386 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 4.3570 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0177 4.2681 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -4.1145 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -0.4990 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -4.4263 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -5.4358 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.9192 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 0.0208 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.8530 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 3.3322 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 2.1353 3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 3.7970 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 2 0 0 0 0 3 26 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 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 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 56288642 > 0.8 > 1 113 93 64 153 36 133 99 14 137 105 110 141 98 41 61 100 143 142 145 134 131 68 27 132 17 156 121 34 89 140 114 43 123 59 47 63 120 37 75 130 144 129 96 74 12 104 54 82 10 150 33 152 106 146 112 78 87 69 151 111 65 149 101 88 13 80 21 107 147 157 125 66 67 135 73 83 16 60 81 122 108 9 94 128 71 5 148 51 109 91 50 102 90 154 39 45 139 126 86 22 26 44 103 56 155 115 118 57 84 70 92 79 76 158 48 38 124 138 40 52 11 49 97 85 72 119 28 42 25 30 32 55 35 62 31 116 6 127 18 46 24 19 15 77 58 20 136 8 95 4 29 53 117 23 7 3 2 > 40 1 -0.57 11 0.37 12 0.37 13 0.1 14 0.57 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.62 21 -0.01 22 0.03 23 0.12 24 -0.14 25 -0.15 26 0.62 27 -0.15 28 -0.15 29 -0.15 3 -0.57 39 0.15 4 -0.84 40 0.37 41 0.37 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.8 50 0.15 51 0.15 6 -0.55 7 -0.55 8 0.06 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 1 7 donor 6 13 15 16 17 18 19 rings 6 22 23 25 27 28 29 rings 6 4 8 9 10 11 12 rings 6 7 21 22 23 24 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 035AE58200000001 > 102.2832 > 55.847 > 10006869 2 18335688456726175051 10165383 225 18192735391519317577 10498660 4 18263075681449033358 10675989 125 17912066262285565297 10764073 3 17557462926857455491 1100329 8 18122900924014701650 11059048 146 18337675217595259157 11595378 159 17753029877181816746 12156800 1 16475227959068215401 12160290 23 17968645125401492659 12788726 201 17969497298315581099 13402501 40 17910956073721369218 13617811 41 18260819411519210941 13726171 33 18193839468814342544 14081887 123 18264198295679683163 14114211 68 18048900506126203141 14114211 80 18122084025730449285 14251757 17 18201449107685791474 14363568 33 16676977614100362041 14955137 171 17684954766037217363 151778 21 17973727978345687885 15322687 12 18267020548749433144 15840311 113 17699594703616764811 15961568 22 17544194239192106212 19611394 137 16239277441452311130 20600515 1 17320412819228579830 221357 26 17987533648423881510 22182313 1 18058167405189916504 22393880 68 18412267242254796412 23536364 44 18057068851487690406 23557571 272 18120370118845915570 238 59 17631437012237820444 244849 19 18060418054121177860 25019877 29 15327876864336709084 25222932 49 11452454316913631772 3187 122 17829874787680436899 3886686 26 17901909073068773530 469060 322 17897171436304070771 508706 21 18339920514928554932 5252454 2 18188493466953359501 57527573 199 17771026507443328976 6287921 2 17263573604190232538 7399639 24 17840304755166259666 7808743 9 18259992582441732316 > 559.27 9.43 5.48 1.83 3.86 1.49 0.29 -4.93 3.21 -6.9 -1.56 1.96 -0.87 3.17 > 1222.713 > 298.4 > 2 5 10 $$$$