6081607 -OEChem-03282411553D 57 60 0 0 0 0 0 0 0999 V2000 6.0267 0.2912 1.6378 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.6074 0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 3.1656 -0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 2.3285 -1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8631 -1.0239 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8645 0.8515 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -0.7725 -0.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 0.0066 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 1.1902 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -0.2130 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -0.8432 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 2.5411 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -0.7815 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 -0.2798 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -0.8180 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -0.0533 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -1.4510 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -0.6645 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 0.0051 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -1.3925 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 0.1548 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7350 -0.2534 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8367 -1.3478 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 0.1221 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 2.6602 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6404 -0.7842 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1993 -1.3248 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 1.0971 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 -0.8835 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8301 0.0608 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0428 1.0665 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2447 -0.9142 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2611 0.0294 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2771 -1.1621 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 1.1528 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.1532 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -1.6941 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 2.7205 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 3.3551 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 0.4635 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -2.0224 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.5854 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -1.9160 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 1.2022 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -0.2649 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0867 0.1672 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 -1.7726 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7032 -0.7736 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 -1.7331 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 1.8842 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4272 -1.6501 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4786 1.8353 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8178 -1.7159 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 3.2279 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5121 -1.3110 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7936 -0.2803 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6060 -2.0406 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 3 54 1 0 0 0 0 4 25 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 33 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 25 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 32 2 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 6081607 > 1 > 2 1 8 9 17 4 5 11 15 16 6 18 13 7 12 14 3 10 > 48 1 -0.08 10 0.33 11 -0.18 12 0.06 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 -0.14 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.28 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.14 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 25 anion 5 1 7 10 14 15 rings 6 13 16 17 18 19 20 rings 6 14 15 22 23 26 27 rings 6 24 28 29 30 31 32 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005CCC4700000002 > 99.6581 > 50.879 > 10 15 15430037651775855731 10050765 1 17971760127615604066 10076449 9 17894631435695142044 10165383 225 16660363680252063698 10883706 142 17989486330009749855 11315181 36 13984662534919153695 12664476 115 17894629245472681149 14251764 46 18186519899648353579 15131766 46 16197307785893854248 15247644 1 17676204658586406323 15347591 1 17984698076381030310 15510794 2 17561365097698366759 15773216 30 18267023856302564754 15840311 113 18131347544850092896 15849732 13 17846777408594416606 20105231 36 18408884018653113534 232437 2 17131830976334419295 24893992 56 18113337539564426195 249057 3 18413105082457160462 3092352 35 18412261735796285475 3178227 256 17967531268192291906 335352 9 18187368735704889094 335507 130 18131349722688265967 4874694 18 9439403528237090349 5283156 175 15626223511757265058 5381727 24 18131067152373938983 6081469 158 17274823528999875954 6523845 18 17530960289195055191 6691757 9 17749118781721131539 67123 10 17846497028159496559 9663363 56 18410853262508165906 > 669.23 37.48 1.97 1.27 51.47 1.72 -0.01 -11.74 -0.16 -1.73 0.43 -1.6 0.14 0.05 > 1442.453 > 369.5 > 2 5 10 $$$$