5952534 -OEChem-04242405513D 54 57 0 0 0 0 0 0 0999 V2000 -1.6908 1.2606 1.2519 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -1.1509 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 0.7950 3.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 2.6527 2.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -2.3261 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -4.1028 1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 2.2061 -1.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 1.1386 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 0.9644 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 1.5741 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 1.3617 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -0.2710 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.4345 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 2.0326 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 2.4759 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -2.4286 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 -2.6361 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 1.8456 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -0.6255 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 2.2317 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 3.1417 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 1.4910 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 0.2555 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -3.1492 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -2.3173 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -3.0246 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 2.8934 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 3.3433 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -3.3434 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 -2.5116 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 1.4384 2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -3.2269 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -2.4230 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 1.8658 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -0.2656 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -0.1742 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -2.5333 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -3.1954 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 2.8152 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -1.5804 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 1.8824 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 3.4974 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 2.1776 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -3.4010 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.9251 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 -0.0194 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1197 3.0575 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 3.8558 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -3.7404 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -2.2655 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 1.4211 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -1.6390 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -2.2682 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 -3.3965 -0.0615 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 12 1 0 0 0 0 2 16 1 0 0 0 0 3 31 1 0 0 0 0 3 51 1 0 0 0 0 4 31 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 32 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 13 31 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 28 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 5952534 > 1 > 2 9 70 76 50 4 19 66 59 75 68 31 39 37 40 60 34 54 73 1 71 29 65 23 47 62 21 57 14 61 13 41 43 46 6 64 72 26 56 67 18 52 7 49 38 24 58 15 25 51 55 74 20 10 36 35 17 16 44 22 63 3 30 53 42 27 48 12 45 33 5 32 69 8 11 28 > 47 1 -0.08 10 0.33 11 -0.18 12 0.08 13 0.2 14 0.04 15 0.23 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 32 0.63 33 0.28 34 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.03 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 31 anion 5 1 7 10 14 15 rings 6 14 15 20 21 27 28 rings 6 17 24 25 26 29 30 rings 6 9 12 18 19 22 23 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005AD41600000002 > 98.1906 > 50.878 > 10688039 33 18119821462491245751 1100329 8 18048599218508177366 11370993 70 18337957775120032436 12156800 1 18268123462112608042 12160290 23 18121747729891087565 12293681 4 17827086404612643706 12422481 6 18053419661882871203 12522641 33 18262231098940345269 12788726 201 18117560858484642448 13402501 40 18271250533253509199 1361 2 18189898609124351861 14028597 1 17387955711506763386 14040221 97 17913208943589501480 144659 39 17968372334516137512 14725015 67 18266177425294898067 15276724 80 18121789584505837444 15406563 190 17896047551243831017 15775530 1 17842819291004307136 15968369 26 18052226554438211993 17093844 170 18196094571288098170 17138139 8 17914584277488668557 20764821 26 18191579753955210699 21285901 2 18127148565197845166 23419403 2 17560519633269565424 238 59 18050570638360663613 244849 19 17703496792350851136 25223398 141 18337672022435197956 27425 322 17023485078309449732 3052486 1 18333732437585830702 4340502 62 18341335470477105732 437795 51 17988645147511115577 508706 21 18410577301130292263 550186 83 17825657018337547067 653340 110 18409449219116182814 6669772 16 18264770957113323590 > 648.65 10.23 5.62 2.06 1.6 4.35 -1.53 -5.65 2.63 -6.84 0.04 0.87 -0.93 2.71 > 1406.246 > 356.3 > 2 5 10 $$$$