275196 -OEChem-09042105243D 53 57 0 1 0 0 0 0 0999 V2000 -0.2416 1.0905 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 1.6766 -0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 2.2277 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 0.5614 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 1.9303 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 2.8908 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 -0.4304 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -2.4085 -0.5024 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5568 -0.9597 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3392 -0.3583 0.7087 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0145 -0.6077 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -3.1813 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -1.5844 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -3.0152 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -0.5862 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 0.7098 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -2.9168 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.6260 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2642 -1.2428 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 1.0099 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 0.0604 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 1.6969 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -1.7689 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 0.7277 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 -1.7004 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -0.4596 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 1.9362 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 2.2825 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 2.2643 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -0.4708 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -0.4883 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -0.6619 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -4.2450 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -2.8791 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -3.6113 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -3.4058 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 -2.4170 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -3.9853 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -2.7742 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -1.9837 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -2.7365 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 -2.6197 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 2.5813 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 2.1635 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 1.5905 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 3.1848 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 2.5785 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3938 3.3471 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 1.7769 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4056 2.0017 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 -0.4272 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0188 -1.4032 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 0.3878 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 275196 > 0.8 > 1 4 3 2 > 33 1 -0.43 10 0.42 11 -0.14 12 0.27 13 -0.14 14 0.14 15 -0.14 16 0.08 17 0.27 18 0.09 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.63 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.56 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.57 7 -0.36 8 -0.81 9 0.41 > 5.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 1 10 15 18 22 rings 5 3 4 20 21 27 rings 6 11 13 16 19 20 21 rings 6 15 18 23 24 25 26 rings 6 8 9 11 12 13 14 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 000432FC00000001 > 122.9713 > 61.175 > 10090160 65 18335136505423817091 10411042 1 17617095811821781674 10595046 47 18413103949223720859 10675989 125 17832984949957574521 10906281 52 18340502109725307627 1100329 8 18122063367200947144 11488393 25 17201942352601691638 11513181 2 18059576823887748359 11578080 2 16445300180447655486 12107183 9 17761492487077716288 12236239 1 18201436956490068554 12422481 6 18188481381332191104 12633257 1 16660643011723192346 12788726 201 17274266007252764729 12838862 33 18266158686980047136 13140716 1 18410019865904134833 13224815 77 18202290173376718963 13782708 43 14189585125845742036 14787075 74 18201998863009082242 14790565 3 18339646758108581440 14840074 17 18060415837686113767 15131766 46 16155971672059234068 15196674 1 18411139112684985715 17349148 13 18408322155499958721 17492 89 18337674101031018955 17980427 23 18260553346040639133 18681886 176 18411416254572717640 20028762 73 18271802389808000334 20197701 30 18413106190943682102 20511986 3 18340192030102933461 20715895 44 18192429671932587253 20739085 24 18113054927091008990 21033648 144 18334008380829176757 21033648 29 18201147845673760880 21304253 335 18336272262169672076 21859007 373 17170669970429036245 22149856 69 18128841706669194563 22393880 68 18268440035756817900 23559900 14 18127132961444761559 23569917 315 18412547626136994326 34934 24 18341330020374447443 350125 39 18410293571807155202 4098825 35 18189600693492432061 4280585 95 17408537138744754310 4340502 62 17458061585931627602 474 4 18113903783572958410 5104073 3 18262244326489375939 513532 50 18130798828512703726 59755656 215 18412269415556104454 67856867 119 18337667508144884682 9709674 26 18268155258119710787 9981440 41 18334581264910527011 > 571.32 12.68 3.44 1.13 6.02 0.83 -0.6 -5.17 0.39 -1.19 -0.3 0.13 0 -1.17 > 1274.379 > 305.9 > 2 5 10 $$$$