60167794 -OEChem-04192417323D 60 64 0 0 0 0 0 0 0999 V2000 7.0748 -2.1004 1.6646 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7581 -1.7325 -0.3605 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 -3.2716 0.0189 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 3.4641 0.4340 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 2.8988 1.9727 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 3.2699 -0.0524 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 2.9972 1.5906 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 1.5274 2.2014 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 1.0676 0.5933 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 -2.6052 -1.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 -0.3787 -0.9679 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 0.1298 0.8201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 -2.2004 -2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -1.7548 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -0.9276 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -0.4988 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -1.6814 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 -2.1528 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 -2.6342 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -0.4617 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -2.2206 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -0.0484 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 -1.1795 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 0.8430 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -1.4274 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 1.2563 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -1.0142 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 0.4591 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 1.8628 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 0.3277 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -3.5191 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 2.6472 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -1.6130 2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 -2.0064 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 2.6910 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 2.4359 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -3.9241 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 -2.9698 2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 4.0048 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 2.0684 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 3.7936 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 4.5780 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -1.4309 -3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -3.0547 -3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -3.4986 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -3.6448 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 0.2321 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -2.9303 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 0.9569 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 1.5792 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 -2.4719 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 0.6499 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -4.2990 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2945 -0.8860 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 1.8390 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 -4.9785 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5241 -3.2776 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 4.6370 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 4.2399 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 5.6351 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 7 40 1 0 0 0 0 8 40 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 23 1 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 31 2 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 33 2 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 36 2 0 0 0 0 30 52 1 0 0 0 0 31 37 1 0 0 0 0 31 53 1 0 0 0 0 32 39 2 0 0 0 0 32 40 1 0 0 0 0 33 38 1 0 0 0 0 33 54 1 0 0 0 0 36 41 1 0 0 0 0 36 55 1 0 0 0 0 37 38 2 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 39 42 1 0 0 0 0 39 58 1 0 0 0 0 41 42 2 0 0 0 0 41 59 1 0 0 0 0 42 60 1 0 0 0 0 M END > 60167794 > 1 > 1 2 23 21 88 74 64 43 80 45 53 13 59 26 33 34 66 41 3 36 60 30 79 65 75 71 67 87 24 38 83 10 86 49 56 78 18 57 7 82 37 52 9 81 40 63 22 61 55 17 27 68 50 77 47 69 32 12 20 51 73 70 6 42 44 54 31 58 84 11 85 48 16 62 15 29 72 39 28 76 4 46 14 25 8 19 35 5 > 54 1 -0.34 10 -0.87 11 -0.62 12 -0.62 13 0.51 14 -0.14 17 0.41 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.31 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 0.62 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 1.16 35 1.16 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.34 40 1.16 41 -0.15 42 -0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 7 -0.34 8 -0.34 9 -0.34 > 8 > 8 1 10 donor 3 10 11 17 cation 3 11 12 28 cation 6 11 12 17 18 23 28 rings 6 14 15 19 20 21 22 rings 6 16 24 25 26 27 30 rings 6 18 23 31 33 37 38 rings 6 29 32 36 39 41 42 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0396167200000001 > 122.1934 > 40.771 > 10256941 240 17970911060211110109 10675989 125 16756348540922080145 10930396 42 18261388980058634067 11146851 88 18058154051804848780 12128747 34 18335425655950554794 12422481 6 18059022794939316587 12988421 55 17275108305989799775 13782708 43 16951114085795027570 14950920 106 18187640310513359730 15274700 232 17480590344075283062 15513586 35 18057321901811556075 15776043 110 18337101294871289674 16067689 68 17750784464306709338 18393751 57 17917164887536535623 19246450 95 18126263282940599706 19315092 285 16952255563178539135 249057 25 17345742118442735894 354706 109 18122876794989250357 376196 1 17836641921520700605 3886686 26 17754741533524748147 392239 28 18202009853899386467 4144715 1 18336832987767747358 469060 322 18120403023254852963 4938544 92 18115026286361253855 513202 73 18409727400322404379 6371009 1 17916290642373679888 77296 10 18335422340024175722 9981440 41 18128250083160787303 > 783.93 18.03 5.93 2.11 26.83 3.9 -0.06 -5.7 8.21 -5.81 0.6 -2.12 -0.73 4.3 > 1758.572 > 414.6 > 2 5 10 $$$$