98792 -OEChem-05132404113D 53 55 0 1 0 0 0 0 0999 V2000 -7.7723 2.1411 1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 1.4623 -2.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7440 1.8050 2.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4403 -3.5427 1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 2.3321 -0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2220 -2.5825 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 -2.1807 0.3235 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 0.9195 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -0.0401 -0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 0.2982 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -1.2122 0.9191 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 1.0478 0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6796 -0.4071 1.5341 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 1.1467 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8777 -0.1016 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 -0.6964 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.0974 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 -0.4544 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 -1.1160 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7514 -1.3094 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 0.0720 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 0.2391 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 0.8008 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 1.0941 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4842 1.7085 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 0.1207 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 0.6384 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 0.4016 -1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 0.9193 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 1.2457 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4632 -0.1336 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 -2.5185 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 1.9376 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9403 0.1609 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5623 -0.4075 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -2.8018 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -2.3494 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 0.3233 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -1.3822 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 -3.0631 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 -1.6112 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1095 -1.0364 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 0.5403 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 0.0707 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.1864 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 0.7414 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8909 -2.1179 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 0.2994 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 1.2570 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 2.5195 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9054 -1.3330 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3906 0.3106 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 -4.3224 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 50 1 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 32 1 0 0 0 0 4 53 1 0 0 0 0 5 30 2 0 0 0 0 6 32 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 16 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 11 47 1 0 0 0 0 12 30 1 0 0 0 0 12 31 2 0 0 0 0 13 31 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 32 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 30 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 98792 > 1 > 1 27 45 39 34 24 9 18 12 54 28 37 42 58 21 35 47 48 57 49 50 36 55 31 23 33 10 16 38 56 51 20 59 40 25 43 14 52 26 41 46 19 22 44 11 15 17 7 13 30 3 32 8 6 53 4 29 5 2 > 43 1 -0.65 10 -0.62 11 -0.55 12 -0.66 13 -0.85 14 0.36 16 0.33 17 0.43 18 0.43 19 0.2 2 -0.57 20 0.06 21 0.19 22 0.1 23 0.09 24 0.54 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.77 31 0.55 32 0.66 4 -0.65 40 0.4 43 0.37 44 0.4 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.57 50 0.5 51 0.4 52 0.4 53 0.5 6 -0.57 7 -0.87 8 -0.73 9 -0.87 > 10.4 > 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 1 3 25 anion 3 4 6 32 anion 6 11 12 19 21 30 31 rings 6 22 23 26 27 28 29 rings 6 7 10 16 17 19 21 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 117 > 000181E800000001 > 96.0241 > 101.813 > 10 15 17275103903979766149 10100884 174 18194678396851213519 10625338 86 16272211885831869739 11181472 205 9222967988292006966 11315181 36 18201719540824135389 11456790 92 17774995770669139858 12498461 61 17749379357403089794 13782708 43 17385448700098711477 13914758 101 9151174251026716223 14251764 18 17988921162935527101 15183329 4 7925628925795884100 15419008 91 13551755222290246015 1577012 14 16558458708958597660 1754908 1 18410571786545051034 190975 80 18334293180189565604 20105231 36 18335421220051249918 21095123 145 18060138777434539095 21130935 74 18340772546156669047 221357 26 10952045655270833030 23576562 1 10735000947023638369 3383291 50 16226057677553468809 3663271 9 18342460313937803787 3711267 37 15841835568446677472 4169191 19 13110966397115369773 4339292 15 18338223960677996191 4403749 210 17846499206694100039 5937810 71 13254794650620265058 59682541 35 18059851783688557858 68570916 9 18336552710913079661 9953998 17 18409733937816588033 > 588.46 32.43 2.49 1.58 16.52 1.71 0.03 7.14 -14.1 -5.2 -0.66 -1.62 -0.54 -1.23 > 1254.729 > 320.9 > 2 5 10 $$$$