59322085 -OEChem-04262402053D 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 1 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 1 0 0 0 0 0 0 0 0 0 0 0 -2.6164 3.6667 -0.1551 H 1 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 1 0 0 0 0 0 0 0 0 0 0 0 -4.8959 4.6527 -1.6558 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.1663 5.4222 -0.2077 H 1 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 ISO 6 57 2 61 2 62 2 67 2 68 2 69 2 M END > 59322085 > 1.2 > 1 32 141 28 24 99 144 30 54 59 123 62 69 81 124 112 130 86 134 151 25 42 73 133 79 100 47 143 20 90 41 48 109 120 96 94 114 126 67 154 85 121 72 97 40 13 102 64 71 56 101 91 68 19 77 84 146 75 116 132 152 53 119 128 104 113 139 38 78 35 105 138 147 66 131 31 153 157 27 92 49 125 93 6 17 52 137 149 117 155 111 46 37 45 150 55 76 51 50 10 43 87 57 74 4 44 136 103 127 33 82 106 88 58 80 22 135 23 3 129 148 2 34 142 15 60 145 61 107 122 65 9 12 8 7 14 63 36 115 21 89 39 110 118 29 140 108 95 98 16 26 18 83 70 156 11 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 > 2 > 0 > 0 > 0 > 6 > 1 > 1 > 03892EE500000001 > 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 $$$$