70636093 -OEChem-05092417233D 60 63 0 0 0 0 0 0 0999 V2000 -3.0581 -4.6280 1.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 4.6292 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -5.4858 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 5.4863 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -2.2278 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 2.2256 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 -1.6649 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 -1.3582 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 1.3577 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 1.6605 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -1.6930 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 1.6903 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -1.9948 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 1.9952 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -1.4033 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 1.4055 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -1.6617 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 1.6621 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 -0.6640 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 0.6648 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -2.9327 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 2.9332 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -0.9375 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.9386 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -3.2060 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 3.2069 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 -2.2083 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 2.2095 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 -4.5311 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 4.5319 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0806 -3.2914 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 3.2897 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 -0.8631 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 -2.3462 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 -1.8347 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 -0.3502 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4946 1.8358 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 0.3504 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3633 0.8569 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2342 2.3410 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 -2.1514 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -0.6104 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 2.1463 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 0.6072 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -3.0808 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -1.5881 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 3.0816 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 1.5910 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -1.8581 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.3393 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 1.8589 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 0.3423 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -3.7063 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 3.7069 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -0.1718 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 0.1733 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -2.3777 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 2.3791 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -5.5251 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 5.5263 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 59 1 0 0 0 0 2 30 1 0 0 0 0 2 60 1 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 53 1 0 0 0 0 22 26 2 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 70636093 > 1.2 > 1 14 15 7 13 6 5 9 8 11 12 4 3 16 10 2 > 44 1 -0.65 10 -0.2 11 0.09 12 0.09 15 0.14 16 0.14 17 -0.14 18 -0.14 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.63 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.57 40 0.1 5 -0.19 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.19 60 0.5 7 -0.2 8 -0.2 9 -0.2 > 12.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 29 anion 3 2 4 30 anion 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435D23D00000001 > 87.6104 > 40.713 > 102385 1 18194402422829530527 10930396 42 18193812896731611002 11421498 54 17834391224938687949 11578080 2 18261681483978728012 12035758 1 18410856538164953864 12293681 160 18121497951472035358 12608794 3 18196679417576132603 12788726 201 18050848815240171952 13149001 5 18411138026063528116 13692114 37 18124006165808812533 13911987 19 18191316969874332342 14725015 67 17980743966907141416 15439362 3 18341322370558606725 15775530 1 18194682793978495261 19301679 30 17612864211791927978 20775438 99 18125415717908534831 21521721 280 18265339408655723573 21639891 77 18262816111095780490 283562 15 17907583523735544884 4258327 124 17388290925457615134 4409770 3 18263098633902456354 484989 97 18335714835771215511 5171179 24 18339928241485257655 9981440 41 17616262382033574106 > 593.91 10.84 7.71 1.68 0.01 0.01 0.05 -0.01 -8.37 0 3.89 0 0 3.87 > 1262.427 > 333.2 > 2 5 10 $$$$