60193646 -OEChem-04192421323D 82 86 0 1 0 0 0 0 0999 V2000 -6.4086 -2.3042 -1.3011 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -2.0169 -1.2166 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -2.4178 0.6029 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.4666 1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -0.2611 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 0.2631 -2.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 1.3146 2.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 1.4057 -1.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 1.7060 -0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -0.4666 2.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -0.0565 0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 1.7379 1.1427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3955 0.6065 2.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7856 2.2142 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 1.4588 -1.9640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6150 0.0672 3.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 2.9493 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 0.5808 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 0.5339 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -0.4579 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -1.2934 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 0.0700 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 -1.8237 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 1.4288 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -2.2302 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 0.0947 -1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 1.9394 -3.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 2.9864 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 -0.4775 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -2.7464 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 2.2717 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -3.5577 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 -1.8928 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 0.3487 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1877 0.3530 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1715 1.7070 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 -4.0618 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -4.4660 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 0.5235 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 -0.2534 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 1.8902 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 0.3361 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -1.7194 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 2.4798 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9977 1.7027 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 1.3731 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 1.0091 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 3.2403 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 2.2382 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 2.1996 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 -0.7134 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 0.8571 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 3.7077 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 2.7170 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 3.4115 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -1.8663 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -0.6865 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 -0.5889 -2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -0.3899 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 1.2292 -3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 2.8843 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 2.1197 -3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 3.3507 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 2.8827 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 3.6851 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 -1.5314 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -2.4464 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 3.3278 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -3.8961 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 -2.0011 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 -2.3057 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -2.4534 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0430 -0.0647 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0157 2.3349 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -4.7693 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -5.4897 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -0.6196 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -0.9611 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 2.5384 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4886 -0.2481 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2657 3.5456 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 2.1624 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 77 1 0 0 0 0 7 34 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 34 1 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 24 31 2 0 0 0 0 25 32 2 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 37 1 0 0 0 0 30 67 1 0 0 0 0 31 36 1 0 0 0 0 31 68 1 0 0 0 0 32 38 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 79 1 0 0 0 0 42 45 1 0 0 0 0 42 80 1 0 0 0 0 44 45 2 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 60193646 > 1.2 > 1 17 16 4 35 42 30 31 3 40 36 12 41 20 8 11 23 27 24 14 37 25 21 6 7 18 19 33 43 15 29 34 10 13 32 9 39 26 5 28 2 22 38 > 55 1 -0.34 10 -0.66 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 -0.24 19 0.71 2 -0.34 20 -0.05 21 0.42 23 0.05 24 -0.15 25 -0.14 26 0.28 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.3 34 0.69 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.12 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 44 -0.15 45 -0.15 5 -0.57 6 -0.68 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.37 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 9 0.05 > 9.2 > 11 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 cation 5 9 18 20 22 24 rings 6 22 24 29 31 35 36 rings 6 23 25 30 32 37 38 rings 6 39 40 41 42 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B6E00000001 > 139.5212 > 55.912 > 11421498 54 18130782361291539946 11828532 37 15792588498858111243 12128747 34 18411696570071873333 12156800 1 17543301337424741794 12422481 6 17749678471403860864 12596602 18 18060702788197377047 12728209 29 14996293535044149019 13726171 33 16486712297917064034 13811026 1 18040435508138634411 14068700 675 18053947243160515074 15001296 14 18339643326535297951 15324884 4 17753652067777914610 15444296 9 17822283548980503180 15968369 153 17749681671186527981 19311894 1 16081658901983543281 20511986 3 18201997716052392925 20715895 44 18113622278879597760 20764821 26 15864367890421228583 21223535 225 17241036605724886901 25222932 49 17846210103048590447 4093350 32 18336544915383601561 4874694 18 18336537253752756925 57816373 69 17337043589813318446 77296 10 18340773659080095909 > 860.86 16.6 4.04 2.69 9.95 3.48 0.12 -3.5 -0.72 -2.8 -0.84 1.15 -0.69 -0.03 > 1866.751 > 471.4 > 2 5 10 $$$$