56165613 -OEChem-04242415173D 56 59 0 0 0 0 0 0 0999 V2000 -7.3427 1.4796 -0.3777 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 2.6848 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 -1.3136 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -1.4508 -1.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 1.2201 1.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 0.8425 -0.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -0.2663 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -0.0364 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -1.1399 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 0.3295 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 -0.7913 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 1.8017 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -1.6996 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 0.7439 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -0.8051 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 1.9543 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 0.7399 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 -0.0234 -1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.4667 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -2.4731 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.1239 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -2.0073 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -3.0138 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -2.7808 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 0.3341 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 1.8196 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 0.9361 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 0.2403 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 1.7257 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 1.9721 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -0.3235 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 -0.3563 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 0.2897 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -0.2698 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -2.0748 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 2.1772 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 2.4291 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 1.3444 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0169 -1.3989 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 -0.0115 -2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -0.8641 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -2.6754 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 0.6965 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -1.8287 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -3.6175 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -3.2020 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.1957 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 2.4424 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -0.3336 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 2.2628 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 2.9248 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 1.7935 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 2.0449 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9838 -1.3654 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3945 -0.1058 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 0.3335 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 31 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 56165613 > 1 > 27 9 24 54 66 35 67 32 49 12 47 19 39 4 80 41 28 20 63 8 37 36 77 79 52 58 62 2 64 11 13 68 72 51 57 45 22 50 3 65 23 42 34 1 61 21 16 73 75 38 14 26 76 17 44 7 55 33 46 69 5 43 15 10 25 6 29 71 53 48 18 56 70 60 59 30 78 81 74 31 40 > 45 1 -0.19 10 0.18 11 -0.15 12 0.06 13 0.05 14 -0.15 15 -0.15 16 0.57 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 0.3 31 0.57 32 0.06 35 0.27 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 -0.48 7 -0.18 9 -0.2 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 5 4 7 8 9 11 rings 6 13 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings 6 8 11 14 15 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035904ED0000001B > 97.3702 > 45.763 > 11513181 2 17771919237934260470 11578080 2 17825377493344853205 11828532 37 16915928746863384495 12011746 2 18412826884766888624 12035759 4 18060697295530116059 12107698 1 17274823558337309712 12166972 35 18265332983358366349 12788726 201 18410573955271979096 13782708 43 14908179780588854493 13947920 75 17203615856986184025 13947930 73 14189285028038431948 14068700 675 18060700589375270288 14294032 229 18056486054095626009 14931854 50 18342457019349650492 15183329 4 18408886235409418302 15420108 30 17626402124813661329 17492 54 18412262847965345067 19958102 18 18335995199126694406 20691752 17 18190198800934931288 20775438 99 16404189835421604678 21033648 29 15068629339852578200 22393880 68 17988628753699723661 23559900 14 17702939374046704065 25147074 1 18128539262870645939 3004659 81 18413384354300290432 3633792 109 18410573994438205268 4058900 60 17822573811281128827 4098825 35 18040712512043781973 474 4 18334569153392739579 513532 50 16916486151470506402 59755656 215 18202565051383850966 > 624.59 16.02 2.79 1.82 4.46 0.98 -0.07 -4.47 10.65 1.08 -0.71 -0.74 -0.07 -1.24 > 1369.544 > 339.4 > 2 5 10 $$$$