46360693 -OEChem-04262404493D 64 67 0 0 0 0 0 0 0999 V2000 2.1938 0.4028 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4453 -1.7556 -0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5908 1.0801 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -1.1681 0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 0.5409 -0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -1.2844 -0.8437 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -0.7241 2.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -1.6875 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -2.5703 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -0.9633 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 -1.8294 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -0.2580 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -0.7219 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.9317 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5832 3.1299 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 2.8657 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3896 1.8435 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 1.7390 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5377 0.7436 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -0.9262 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8664 -0.6760 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -0.6927 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -0.4749 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -0.5006 2.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -0.6829 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1949 -1.3966 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 0.6233 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4009 -0.8043 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 1.2157 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 0.5020 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6896 2.4964 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1337 2.8660 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -2.3330 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -2.9930 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -3.4183 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -1.7032 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -0.2362 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.5657 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -1.0882 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 0.6366 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 0.0975 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3431 3.5505 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1857 3.8756 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 3.7807 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5348 2.5946 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7530 1.5088 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2687 2.0373 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 2.0381 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 1.5954 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0986 -0.1955 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 1.0083 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -1.1129 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -2.2412 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -0.2890 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -0.3361 3.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 -2.4152 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 1.2344 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3271 -1.3650 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 2.2239 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 2.9754 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0963 2.8645 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2484 3.9486 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4946 2.3831 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7756 2.5199 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 6 53 1 0 0 0 0 7 14 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 46360693 > 1 > 1 161 9 109 61 77 126 116 98 28 119 139 13 175 166 88 83 110 174 112 147 108 165 25 95 16 177 99 70 159 155 132 63 114 91 173 51 111 171 94 153 169 75 101 31 149 49 68 152 53 102 138 176 7 65 148 142 35 69 141 3 71 48 107 10 106 23 140 146 117 162 93 24 170 163 55 21 97 42 105 156 45 87 167 151 124 160 122 123 67 135 164 137 73 56 113 118 15 80 62 90 60 50 74 96 150 85 82 40 84 136 22 120 39 11 37 130 20 92 103 54 64 81 78 34 57 33 89 86 29 17 133 131 5 36 72 58 125 143 8 44 47 43 12 115 168 158 172 18 66 27 104 128 41 134 157 127 145 14 100 30 121 46 79 154 19 76 26 2 4 32 52 38 59 129 6 144 > 34 1 -0.57 11 0.37 12 0.37 13 0.57 14 0.41 18 0.3 19 0.3 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 0.16 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.84 5 -0.66 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 7 -0.62 8 0.06 > 10.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 7 14 cation 6 25 26 27 28 29 30 rings 6 4 8 9 10 11 12 rings 6 5 15 16 17 18 19 rings 6 7 14 20 22 23 24 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C3687500000001 > 103.0265 > 45.672 > 10 15 18187080703025046410 10076449 9 11239994572734075502 10280341 67 17896032145307027637 10429389 143 18341892995691542609 10533779 1 16662039224926566829 10625338 86 18333736835616810144 10835480 77 18341332202370762735 11297750 10 16519615007275187802 11387372 6 9222931674702806625 11578821 258 18343865536917070520 11973863 73 12324502235199915228 125118 31 18260834808681034940 12522641 126 15338565903964796078 12838862 33 17168137898629987605 13627175 4 8934722145937201420 13690498 29 13038902193328417739 13911987 19 16916781843791169799 13914758 101 18334859389828271547 14118638 360 15267349478723305454 14347424 109 18261106323950709850 14400156 162 10809345504184188045 14556957 393 16702310031661501401 14767858 380 15841549652479270871 15131766 46 18200581606038796710 15350500 55 18411138056882848356 15510800 12 11458696176617389560 16993089 31 9439396922155182153 17093844 174 18040719186343864851 17134984 74 10880001251235889596 17899979 19 18131070450101902624 19246450 95 14346063201790523207 20105231 36 9871748005458020301 2026 5 9511465524110458444 21033648 29 18114187419024045122 21130935 74 18187085018444923498 21403212 168 18410852158127070890 21756936 100 17603874361181069899 23522609 53 13913194260806048438 23569943 247 9942437794647344516 23576562 1 16199294568628313472 24771293 8 18334012813166952140 393628 179 18187921751663283957 4093350 32 18041277651945910362 4169191 19 17989213646261388832 437795 83 17775006748089330697 4403749 210 18341051929685026406 44280117 145 18339922740444717055 44802255 64 18059853966043959831 5283384 27 18342738524797203316 5381727 24 15647057071761579115 5385378 56 16805603603966452339 54039377 194 8142087572221505784 54728670 133 15503194740066831095 57035037 87 18411699872268844197 5937810 71 17988365854721111841 6058803 2 15360550832014879167 6201320 82 17916320367394534433 636775 72 18335981991691445421 636775 8 9367352557022603544 6636735 143 17895759642241827802 6691757 9 16298392375108824203 7226269 152 17167867439801012773 9953998 17 17312818303684344124 9980921 7 18130221679281759184 999808 66 8286195046441353873 > 621.01 30.93 2.85 1.56 32.76 2.06 0.74 29.34 -0.52 -0.03 -0.15 -2.02 -0.47 3 > 1316.903 > 342 > 2 5 10 $$$$