60185759 -OEChem-04192420073D 81 85 0 1 0 0 0 0 0999 V2000 -5.5929 1.3010 -1.9460 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3599 1.8552 0.0117 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 2.6019 -0.6462 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -1.1211 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 2.0056 -1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 4.8698 -0.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 2.2737 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 -1.0513 3.3304 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5443 0.4792 -2.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.9698 2.1415 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6006 -0.2476 2.5254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8995 1.7746 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 0.1317 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 3.4753 0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7251 1.8682 3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 0.4250 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 1.6090 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.9161 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -2.2611 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -1.3809 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -1.6855 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -1.9955 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -0.7827 -2.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 4.5583 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 3.1346 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -0.7949 3.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -1.4896 4.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.6983 -2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -1.2040 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -3.0660 -2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -2.4142 1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 -1.1866 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -0.8174 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 -1.6212 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.4861 -2.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -2.2250 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -2.5582 -3.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 0.3062 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -1.9620 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 0.2853 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -1.9830 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 -0.8592 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 1.4865 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 0.5736 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -0.7724 3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 1.1578 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 2.6313 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 0.6361 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.8586 3.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 3.8629 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 1.2714 4.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 2.5810 3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 2.4416 3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -3.0241 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -2.6968 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 5.4712 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 4.2920 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 2.9336 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 2.2634 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 3.9783 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -1.5821 3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 0.1448 3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 -1.7519 4.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -2.3996 4.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -0.7265 5.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.8979 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 2.5366 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 1.5549 -3.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -0.7405 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -3.8043 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -2.8950 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.4703 -3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -1.4768 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -4.5485 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -2.5535 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 -2.9042 -4.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 5.5781 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 1.2012 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 -2.8465 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 -2.8740 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 -0.8959 -1.8724 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 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 1 0 0 0 0 32 72 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60185759 > 1 > 1 106 61 38 94 115 98 91 102 120 59 72 113 117 109 100 99 107 101 127 125 28 56 122 85 11 119 5 93 58 7 2 118 43 63 116 88 103 74 105 60 27 47 121 29 23 52 82 81 25 124 76 111 78 53 31 4 15 66 9 6 126 49 54 79 92 20 64 65 84 13 96 110 19 86 90 46 83 104 73 108 16 89 70 41 34 87 123 57 18 8 30 55 50 35 75 80 62 22 114 24 37 39 112 48 17 36 3 69 26 67 77 42 97 12 33 51 10 71 21 14 68 40 32 45 95 44 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C9F00000001 > 123.5633 > 50.836 > 10764073 3 17386826448815192416 11578080 2 17459771370184587086 12128747 34 17967256385810960903 12156800 1 14635685589812127602 14955137 171 18341329982004611646 15975801 100 17841986986450174685 161222 10 15769783429149109151 17974551 9 17894921719517927127 19311894 1 14707505710017071722 22121540 332 17896048787893284108 46939830 39 18271808991061457556 513532 50 17314214721721613147 57527358 35 18337666537904528483 > 830.55 9.59 4.77 4.5 8.89 2.55 -0.32 -1.95 -0.82 -1.05 -1.11 -0.95 -3.48 -3.04 > 1796.806 > 458.9 > 2 5 10 $$$$