5904387 -OEChem-05052415313D 58 62 0 0 0 0 0 0 0999 V2000 1.8508 -2.6929 -0.1876 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -4.1898 1.2254 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 3.1724 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -1.5167 0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -2.2920 -1.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -3.6615 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 1.1689 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 0.9546 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -1.3188 0.8047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 0.5116 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 2.1999 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.0765 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.6119 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 0.9265 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -0.2224 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 2.0935 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 1.1976 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 1.9279 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -0.4378 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 0.7090 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 3.0112 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 0.6529 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 0.5697 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 2.8704 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 1.6518 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8436 0.9372 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 -3.4680 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -3.5847 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7311 -0.0561 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2896 2.1924 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -4.3000 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -4.6878 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0998 0.2129 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 2.4613 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5634 1.4716 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 1.2553 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.2740 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 2.6055 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 3.0303 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 -0.8983 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -0.5180 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 2.4125 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 0.8735 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 1.9140 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.0579 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 3.9727 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -0.0773 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -0.3709 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 3.7121 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 1.5443 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -3.1864 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 -1.0420 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 2.9905 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 -4.5181 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -5.2392 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8047 -0.5577 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0196 3.4426 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6290 1.6813 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 45 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 13 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 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 33 1 0 0 0 0 29 52 1 0 0 0 0 30 34 2 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 5904387 > 1 > 1 11 12 8 18 13 15 6 7 17 20 5 22 2 4 19 9 21 10 3 16 14 > 50 1 1.5 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.21 16 0.47 17 -0.05 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 0.03 27 -0.02 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 33 -0.15 34 -0.15 35 -0.15 4 -0.57 44 0.15 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.65 7 -0.84 8 -0.84 9 -0.75 > 7.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 2 27 28 31 32 rings 6 14 15 16 18 19 20 rings 6 18 20 21 23 24 25 rings 6 26 29 30 33 34 35 rings 6 7 8 10 11 12 13 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 005A180300000001 > 103.7658 > 60.943 > 10411042 1 17760365496999130146 1100329 8 18410006625063767210 11135609 187 18412544297758139265 11719270 70 18411978044399529385 11991303 11 18263645220061563887 12522641 33 18408040702720589087 13150687 139 18410865352118411270 1361 2 18409730617184213931 13692114 37 18129931369198631074 14117953 113 18410858733568669884 14190465 44 18197202858077918536 15131766 46 15721387472061049428 15183329 4 18411699872965546937 15264996 74 18129658746091612142 15400415 2 18410291402822647657 15439362 3 18411140208408035380 15444296 8 17412462811740733119 15483637 11 18266177434412437715 15484559 13 18339931423966197670 15927050 60 18341046415131446559 15968369 153 17553744550236797151 16728300 4 17101126929218809050 16993438 75 18117846714513502019 17138139 8 17844787348293403431 18365409 1 18339644567875682071 20028762 73 18128816335348336662 21360443 126 18409731802347560166 21583282 1 17822588174179053966 23576562 1 17972051494287685396 255183 451 17983581793333595630 27425 322 17458349701254467744 335352 9 18409173208625178564 3633792 109 18341055120829506913 38695281 34 18409452474828026161 4058900 60 18339368478719290985 4073 2 17895198848077314609 4098825 35 18334854966661446069 5265222 85 18339360889759979145 59520647 119 18337389452970086695 6057620 51 18342454830087922009 99344 41 18410572864872174013 > 689.56 19.26 5.78 1.04 28.22 8.43 0.06 -21.27 -2.9 -1 -0.08 0.03 0.37 -1.28 > 1488.375 > 377.3 > 2 5 10 $$$$