46907703 -OEChem-05082418033D 48 51 0 0 0 0 0 0 0999 V2000 0.8898 0.0796 -0.3712 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -0.4948 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8178 1.0133 0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2050 0.1626 -1.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -1.9495 1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 1.8014 0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 0.2920 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 -1.1850 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 1.1077 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -1.3492 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 0.9288 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 0.4754 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -0.8810 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9339 1.0457 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5309 0.5155 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 -1.0125 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 -2.0233 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -0.7833 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 0.3915 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.7364 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 0.6134 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1487 -0.3398 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -1.5146 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 2.0410 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 2.8014 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 0.6583 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 -1.7720 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -1.5972 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 0.7956 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 2.1716 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 -1.0881 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -2.4079 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 1.3807 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 1.5003 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7559 1.3302 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8787 1.4296 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1280 0.3701 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 -2.8478 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 1.1122 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -2.6571 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1861 -0.2144 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 -2.2567 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1384 1.2729 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 2.0755 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8388 3.0023 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 3.1876 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 2.3980 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 3.6653 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 46907703 > 0.8 > 1 14 42 28 71 9 24 18 52 23 19 62 48 61 43 31 35 59 56 58 33 2 46 45 44 70 5 13 41 60 21 26 47 51 4 69 53 54 11 10 37 67 25 40 49 66 55 27 20 15 65 8 39 32 17 36 57 38 22 6 30 34 64 16 68 50 29 12 63 3 7 > 31 1 -0.08 10 0.37 11 0.37 12 0.01 13 0.46 14 -0.3 15 0.08 16 -0.01 17 0.08 18 0.05 19 -0.15 2 -0.82 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 0.37 25 0.37 3 0.03 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.84 7 0.18 > 5.2 > 8 1 3 donor 1 6 cation 3 2 5 13 cation 3 3 4 12 cation 5 1 5 13 16 17 rings 5 3 4 12 14 15 rings 6 18 19 20 21 22 23 rings 6 2 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBC13700000001 > 68.9129 > 40.598 > 10 15 16660647370735397748 10299344 5 17131833145187012511 10595046 47 17846502486967685553 10666366 153 11455896841191911537 10835480 77 18413109489225046178 11211813 74 18409725128633383973 11315181 36 18131353008543871441 11386260 185 18131639989431850652 11409948 41 16701758051724045228 11524674 6 12607393396152299061 117089 54 11388291157273174552 11761917 142 16879331326086656773 11963148 33 13758066368724684941 12166972 35 15697993042333194443 12838862 33 17894617167945549509 13668630 136 12967128311412242247 13673619 4 11024112044515677146 13685833 64 9727636102847074496 14028597 1 13768197269052818845 14123256 34 12391512001298161967 14461889 52 17022914449450200499 14556957 393 16988575601555624273 14598715 104 17531514418029891373 14681490 219 18201998819854636193 15183329 4 16989129746588054771 16079462 125 18259700111995140142 18222031 100 14476962281143110842 18335252 114 18059859476645118756 20157964 124 18272091587277593190 20281389 69 17676767595854371317 20554085 129 17240478113229795280 20721686 146 18191312779374408412 21033648 29 18040718116823083602 21049683 118 18115572868685025114 21150785 3 17346597482469226197 21315759 40 16128379242327416990 21365058 113 14045736054291706403 21521721 280 18413394228466774235 21792934 111 17458613472191231292 220451 1 12468647144338754642 221357 26 18202002092977820440 22224240 67 17821727243236129763 23081809 10 16630254627365719283 23198884 109 18060140908492522587 23522609 53 16844751775597203817 23559900 14 18410008875462866289 24771293 8 18042403693955451572 29717793 49 17775290426251816790 300161 21 17894629245161691499 33532 11 9295289434739591433 34797466 226 18202286870436033774 3545911 37 18040721333848689547 3918712 181 18115029718568248228 4073 2 18334299802866281450 4340502 62 14779548967432787075 504579 68 16845296063770107892 57307002 103 11454734738652861135 5758199 1 18260832579597990537 58902169 19 17704066309035162812 5937810 71 18340485544649324957 59682541 35 17822301184881254545 59682541 52 17918002646597465142 59755656 215 18114182999539263727 636775 8 14117516592916429693 > 493.43 23.22 2.18 1.11 16.66 0.5 0.15 12.81 6.11 -3.88 -0.51 0.29 -0.21 1.8 > 1051.332 > 277.5 > 2 5 10 $$$$