55342480 -OEChem-05122418023D 60 63 0 0 0 0 0 0 0999 V2000 -1.7265 0.5908 2.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -4.3866 0.2675 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6449 -2.6339 1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 3.4797 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -0.8537 -0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 1.6823 0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -3.2487 0.7445 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7975 0.3943 -1.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 2.5577 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 0.2409 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 0.5065 -1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 0.0305 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -0.6187 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 -1.0899 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7838 1.3904 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -1.4381 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -0.7732 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -2.7030 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 0.5487 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -1.3731 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -3.3028 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -2.6379 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 1.5790 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 3.0412 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 1.5294 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 3.5589 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 0.2942 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 1.3564 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 2.5467 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -0.8331 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 1.2960 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -0.8962 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 0.1654 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2813 -0.6734 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 1.4540 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 0.6133 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 -0.2088 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 0.9597 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -0.3400 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -1.5383 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 -2.0567 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -1.1384 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 2.3336 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6633 1.1895 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 1.5259 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -3.2396 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -0.8396 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 -4.2893 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 0.6974 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.4585 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 3.0278 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 3.7194 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 4.5695 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 2.9167 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 3.5931 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -0.3680 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -1.6677 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 2.1116 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 -1.7746 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 0.1110 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 29 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 56 1 0 0 0 0 9 25 2 0 0 0 0 9 29 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 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 55342480 > 1 > 1 135 68 65 83 55 38 111 109 82 120 107 39 112 123 22 97 137 141 17 63 43 44 110 47 130 12 132 106 92 90 34 35 67 134 36 33 129 6 48 70 53 32 138 108 21 30 119 20 105 75 95 86 3 136 40 58 31 80 87 115 140 89 139 77 57 56 117 99 88 64 15 114 26 52 94 102 104 29 101 118 51 69 128 27 76 16 9 2 121 61 124 24 60 28 41 42 100 93 91 7 126 74 78 98 23 46 71 18 11 19 54 50 131 103 84 133 25 5 45 96 66 125 10 14 62 72 81 116 73 59 37 8 113 127 85 122 49 4 79 13 > 36 1 -0.57 13 0.37 14 0.37 16 0.1 17 0.09 18 -0.15 19 0.54 2 -0.52 20 -0.15 21 -0.15 22 0.13 23 0.36 24 0.3 25 0.44 27 0.1 28 0.09 29 0.69 3 -0.52 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 46 0.15 47 0.15 48 0.15 5 -0.84 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 0.91 8 -0.55 9 -0.66 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 1 9 donor 6 16 17 18 20 21 22 rings 6 27 28 30 31 32 33 rings 6 5 10 11 12 13 14 rings 6 8 9 25 27 28 29 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 034C759000000001 > 111.8622 > 61.038 > 10190206 1 18341616958497571357 10483366 6 18411978032042544253 10675989 125 18410569604317237384 11135609 187 18334575741714497980 12035759 4 18412825768028139715 12107698 1 17988645173280841588 12422481 6 17606647362584476584 12788726 201 18201718397460865153 13140716 1 18193850455487650602 14713325 29 17896040013412111507 14790565 3 18412833499317835193 14931854 50 18339094713583202622 15351339 4 18336821975086446369 15420108 30 17481729467173021352 15927050 60 17620770383728252292 20511986 3 17703215321357884117 20715895 44 18410851087893782540 21033648 29 18188487011839358284 22393880 68 18337666516086606071 23559900 14 18127693940688552648 3027735 51 18339647745797890161 3298306 158 18259701224513333351 3380486 145 17834409181906958200 38695281 34 18411418427647243519 4403749 210 17192619916339597496 513532 50 17845067714767325867 5265222 85 17970357125225173100 59755656 215 18334575716023484333 6700243 42 16548352861254978758 7226269 152 18339923817663674444 > 630.74 12.14 4.36 1.46 3.43 1.26 0.12 -3.79 -4.89 -2.07 1.32 0.84 -0.03 -0.06 > 1361.382 > 345.1 > 2 5 10 $$$$