56465373 -OEChem-04182404233D 55 58 0 1 0 0 0 0 0999 V2000 -5.6042 -0.5093 1.7787 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 -1.1132 -1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 0.4345 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 1.7747 0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 4.6260 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -0.5563 0.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 0.0048 -1.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 2.3309 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 2.6550 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.4264 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 3.7450 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 4.0697 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 -0.5969 -0.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9252 -1.9991 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 5.9735 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -2.4665 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -2.8219 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -0.8221 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -0.7129 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -3.7571 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -4.1124 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -4.5800 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -0.3998 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -0.9320 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -0.2879 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -0.5194 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 -0.8443 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 0.6692 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 0.3216 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.7229 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 2.3556 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 2.6944 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 2.2673 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 0.1363 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.3843 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 3.7025 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 4.1375 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 4.7014 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 4.0486 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 -0.3566 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 6.4018 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 6.6383 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 5.9879 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 -0.2928 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -1.8345 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -2.4807 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -4.1209 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 -4.7521 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -5.5844 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -0.2302 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 -1.2168 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -1.0464 2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -0.0429 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 1.6736 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4538 0.6840 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 2 18 2 0 0 0 0 3 29 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 7 53 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 56465373 > 1 > 1 80 4 83 25 7 12 75 86 63 11 62 79 76 42 35 49 82 65 36 66 47 87 74 70 61 6 37 71 41 72 64 77 9 16 57 85 78 20 73 34 58 51 2 3 59 30 13 38 26 84 81 8 67 40 10 17 55 68 14 28 56 52 88 53 48 19 60 18 69 39 54 27 45 50 43 31 29 23 44 5 24 46 32 33 22 21 15 > 39 1 -0.33 10 0.27 11 0.27 12 0.27 13 0.44 14 -0.14 15 0.27 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.1 27 -0.15 28 0.29 29 0.57 3 -0.57 4 -0.81 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.37 6 -0.73 7 -0.55 8 0.27 9 0.27 > 7.8 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 1 7 25 26 28 29 rings 6 14 16 17 20 21 22 rings 6 19 23 24 25 26 27 rings 6 4 5 8 9 11 12 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 035D97DD00000001 > 77.8605 > 50.767 > 10937287 8 17908703178628109228 11059845 2 17549236578575748464 11386260 185 18338786832968584973 12166972 35 17988639632430203227 12293681 4 17618775860749847492 12516196 113 18265897947805196394 12616971 3 17846504686835252339 12788726 201 17470444028654971330 13533116 47 18409452462386294291 13583140 156 18409174328720410847 13590594 115 18122914131033686673 13878862 14 18337091420403528381 13955234 65 18410299141783814794 15131766 46 18128254691951235745 15629462 23 17474652963265607319 16988056 13 18408041788836112484 17349148 13 17488743372474992103 1813 80 17985836934563304198 21120745 212 17906473034666849550 21304303 282 17194297740822418404 2132832 1 17987801791584410937 21344244 78 18128236927280308146 22033318 11 17769407966398102481 2215653 11 17822577080205544823 23559900 14 18040443174423279031 249057 25 17775283838520837113 3044373 193 18410568492742867583 3380486 145 17908662256717653438 376196 1 18045497779625889016 44317340 157 18410294731717363451 5171179 24 18264197042177221037 57724786 102 18340780299099743601 6697151 62 18263347110898483587 6823239 73 16805617961646346942 9849439 229 17837480117931517360 > 568.99 13.59 6.87 1.6 27.87 8.01 -0.12 -2.99 1.17 -17.54 -0.41 1.23 -0.05 1.1 > 1201.619 > 319.9 > 2 5 10 $$$$