69123413 -OEChem-04192401493D 76 79 0 1 0 0 0 0 0999 V2000 -8.9296 -1.2058 -0.1970 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2397 -2.0716 1.6743 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 -2.9792 -0.2209 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 3.4124 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -2.3130 1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 -0.2539 -0.6797 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0012 0.8917 -0.3960 N 0 0 1 0 0 0 0 0 0 0 0 0 3.9664 -0.9477 0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 0.4163 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6873 1.5385 1.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -0.9813 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -2.2147 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -0.0552 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 0.9619 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.7602 -0.6345 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5428 -1.1076 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -0.3529 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -1.8351 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 0.2810 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -1.4241 -2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 1.5713 0.2703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2355 2.4092 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.9186 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -1.2846 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 0.6940 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -0.3494 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 0.2877 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 0.2951 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 -0.5176 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0229 -0.5101 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 -0.4253 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 0.6625 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -0.9165 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 4.6952 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -1.4797 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 0.8440 2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8423 -1.7747 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 1.3603 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -2.9265 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -2.7914 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 -0.6035 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.8487 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.6597 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 0.7545 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.5700 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -1.9705 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -1.4729 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -1.0395 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -0.1552 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -1.3131 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.7434 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.8869 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 0.8773 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -2.1629 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -1.9422 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -0.6115 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 1.7942 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.0382 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 3.0539 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.6643 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 2.8066 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 3.6667 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 0.5872 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.6026 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 -0.8290 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -0.8095 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 5.0177 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 4.6527 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 5.4222 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -1.3659 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 -1.4130 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -2.4781 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 -0.0564 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 1.6747 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 1.0727 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1619 2.0499 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 34 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 31 2 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 69123413 > 1.2 > 1 162 195 123 183 37 144 41 178 146 191 196 194 147 80 161 206 202 142 49 29 100 141 126 204 63 124 55 95 120 169 87 135 106 30 201 193 28 91 75 33 119 129 22 40 65 208 82 205 153 181 78 184 114 48 150 35 166 9 152 73 118 209 57 36 158 143 12 175 171 67 168 115 110 89 140 176 128 39 145 125 54 47 69 25 60 84 182 94 81 15 45 109 189 199 93 159 157 212 174 155 83 90 96 188 203 187 131 164 44 105 61 56 134 102 103 108 173 23 6 186 192 190 62 66 51 21 207 111 200 17 4 179 50 85 32 53 104 214 198 136 122 133 31 163 52 10 211 59 38 160 68 101 167 148 116 26 3 165 139 72 42 71 7 107 130 117 132 170 172 11 127 154 112 86 46 138 18 149 185 76 58 97 27 2 16 180 151 19 77 92 34 177 156 79 8 14 98 43 24 121 70 210 137 88 74 197 13 64 113 99 20 213 5 > 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 > 10.4 > 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings > 38 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 041EBD5500000001 > 112.9216 > 50.75 > 10 15 18202281415806611519 10674148 151 11527948950493694966 11146851 88 17676213498230058763 11991303 11 16558452154944090652 12098696 120 9871756784655873203 12120059 9 13190336894561386304 12373685 5 16515958182018914373 12522641 126 18044380649805712868 12596602 18 18188770540226895464 12643181 29 8502652597534718564 12977781 61 15649555028250825666 13008946 282 17096096916893071764 13560911 23 17894916213270120489 13692114 37 18261678168517936082 13782708 43 18194405489911752198 13811026 1 18341331119986269669 14118638 360 18187363190559530635 14849402 71 17060051618213805392 15183329 4 16588030086697916514 15326923 82 17846774140672962847 15728490 51 18410009974457814966 1577012 14 17895479111910248320 15840311 113 18335706083545751492 17686467 74 18410574015918186849 19315958 150 16988576663208844903 19611394 137 18341335569023677763 21130935 74 18189332381926104746 21223535 225 13840537420720677535 21772528 278 15626218031326268421 22149856 69 17987535761695185603 23559900 14 10881982595766656911 24771293 8 18202008728944730073 249057 25 17386019355239501077 2747138 104 18413110575983680019 3383291 50 18260271875659998587 3418910 222 18341059565809999980 3633792 109 16225767423911043719 397830 11 18272090448409529445 4149490 64 16733843020212842307 437795 51 17989481940252487104 4403749 210 18340480085127947077 4461854 278 17989211481651373303 474113 269 14418398989434232888 563151 40 15841541994515471742 59682541 35 18273216430195278147 6004065 56 16588029030431309126 6086070 43 12107796232922798045 6126387 218 15140952972300613151 6523845 18 17749390322845096446 6697151 62 14562537279659308182 9689198 14 13830129520196597866 > 723.56 26.98 3.22 1.8 0.95 2.85 -0.12 -6.13 -8.08 5.72 0.29 -1.81 -0.36 2.36 > 1535.708 > 406.8 > 2 5 10 $$$$