69738712 -OEChem-04252402473D 45 47 0 1 0 0 0 0 0999 V2000 -3.0158 -1.5240 -0.5528 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -0.0780 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 3.3155 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 2.4433 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 1.5637 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 -2.6896 -0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6348 -1.1717 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0733 -2.6015 0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9255 -0.3624 0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 1.2162 -0.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 -0.3785 0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 0.9714 -0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6893 1.7208 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 0.7389 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 -0.5849 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -1.1552 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 1.9086 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 0.9849 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -0.1614 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 2.2619 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 1.0990 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 -1.5820 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 0.3283 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 0.1223 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 -1.4229 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 -0.6311 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2853 -0.8960 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -1.6473 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8344 -1.7884 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 0.5156 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 2.3088 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 2.4062 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -1.7117 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.8208 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.3132 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 2.7443 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 0.7868 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 0.4468 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 4.1747 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -0.0574 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.5172 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2907 -0.5899 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1988 -2.0376 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 -2.2729 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5215 -3.3589 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 20 1 0 0 0 0 3 39 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 25 1 0 0 0 0 8 45 1 0 0 0 0 9 25 2 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 3 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 69738712 > 1 > 1 18 14 17 36 28 48 4 21 24 57 55 20 34 59 47 29 58 35 32 52 53 40 19 33 41 7 6 30 38 56 45 5 2 42 26 44 9 54 22 31 13 50 8 27 10 51 39 16 11 49 15 12 3 37 46 23 43 25 > 38 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.46 17 0.3 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.62 22 0.63 23 -0.14 24 -0.11 25 0.72 26 0.09 27 -0.15 28 -0.15 29 -0.01 3 -0.65 37 0.37 38 0.37 39 0.5 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.57 7 -0.28 8 -0.65 9 -0.57 > 9.8 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 8 9 25 anion 5 1 14 15 18 19 rings 5 7 26 27 28 29 rings 6 2 12 13 14 15 16 rings > 29 > 0 > 1 > 0 > 1 > 0 > 1 > 8 > 042820D800000001 > 58.0065 > 76.317 > 10 15 17846217803772003336 10076449 9 11458430124830880053 10299344 5 18259988150752679780 10319926 262 18273206496363346376 10533779 47 17203340987659333254 11387372 6 18261391186876167646 11409948 41 14707753015689417770 11456790 92 17346604092350205043 12592606 108 18186519899954035918 12838863 1 18270396222406193775 13668630 136 17458339771052572394 13673619 4 17894344489125268684 13947934 56 18260824899632846588 14420673 8 18412824656195813694 150020 25 12252189559107404946 15064986 96 17488746662752225142 15183329 4 17095522869255002042 15198563 99 15791995789161238647 1818759 1 17894917338340114082 19427546 20 9583509919919302053 19841028 212 18040996301828322536 2026 5 18187359888421179378 20982279 24 17604727663234266235 21150785 3 12829202286915816775 21267235 1 18334294275517047732 21304304 249 18261113010249353926 21987483 16 17912356838861756963 23522609 53 17970094191992174604 23569943 247 17824813439933185250 23576562 1 13335317431925275139 3383291 50 18409448107052690194 3504750 166 18272080652053936079 406291 66 18261671566435368051 445580 126 13398632753882608282 4616759 239 17418104239190404443 5104073 3 17988090976248976299 559249 180 18408601439890595060 9831232 110 18270123393346103182 9896288 288 18340207367405059937 9953998 17 16988560225736052303 > 543.74 28.22 2.77 1.1 37.43 0.65 0.04 -22.73 9.86 -3.86 0.14 0.83 0.03 -0.36 > 1154.592 > 302.2 > 2 5 10 $$$$