70536815 -OEChem-03282414453D 54 55 0 1 0 0 0 0 0999 V2000 -1.0984 2.6008 -1.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 0.1569 1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -2.6762 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 1.5879 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 -1.1367 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -0.3986 0.3492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 0.8839 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 0.0126 -0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -1.2033 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 0.8600 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 -0.4459 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 1.6659 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 -1.1486 0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0081 -2.4344 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 1.4814 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 -0.2702 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 0.7235 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 1.2589 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.6318 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 1.4102 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 -0.7408 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 -1.3348 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 0.8163 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -0.5563 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 -3.1099 -1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 2.9820 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 -1.6162 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -1.4852 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5182 -2.1247 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5445 1.5033 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 0.6640 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.2892 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -1.0420 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 2.5797 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 1.9738 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9525 -1.4211 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 -3.2070 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0199 -2.8561 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -2.2616 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -0.2317 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7306 0.5937 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6687 -0.3370 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 2.2329 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 2.4726 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -1.3822 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -4.2003 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -2.6905 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.8219 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 3.4399 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 3.1680 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 3.4610 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 -2.0485 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0368 -2.3937 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 -0.7956 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70536815 > 1 > 7 112 111 62 118 96 71 11 127 64 133 105 52 125 130 114 19 85 21 16 120 113 27 132 100 93 48 46 44 8 108 34 66 90 124 56 51 110 65 14 73 82 109 91 131 107 72 76 33 87 86 81 101 38 57 88 104 35 119 63 17 41 122 47 70 103 116 9 60 102 43 59 89 36 129 77 126 55 121 49 50 117 74 106 92 80 1 123 115 67 15 95 98 99 61 84 20 24 25 58 128 31 32 12 79 94 75 23 68 54 22 53 2 30 37 5 78 97 39 45 6 26 83 18 69 29 42 40 28 3 10 4 13 > 32 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.33 15 0.62 16 0.57 17 -0.14 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 4 -0.36 40 0.15 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.81 7 -0.66 8 -0.8 9 0.27 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 6 19 20 21 22 23 24 rings 6 6 7 9 10 11 12 rings > 27 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 04344E6F00000007 > 102.844 > 45.682 > 10835480 77 18410565180669844605 11315181 36 17988645238343407449 11991303 11 13407085833536748897 12516196 113 18408604794618853061 12596602 18 18059862770104073233 12623949 98 18200604592319085374 12730499 353 18343302591948725132 13402501 40 18408324380071861611 13533116 47 18060139825306293219 13685833 64 18334014990799610601 13782708 43 18187642445607666274 14216079 64 18335139770089468479 14251764 18 18131633400497967313 14461889 52 18337667624472700024 15183329 4 12973603309439102317 15352257 5 18408605855338462747 15419008 91 17968359230951395253 16990366 60 18052258389649498742 1768 124 18343022228878499343 17844677 252 18341055138078025736 1813 80 17313107444766456156 18222031 100 16588023503130522972 21130935 74 18343589542824544259 21197605 99 18339926025709848942 21267235 1 18113623382870828089 21623969 137 18342738507607135694 23198884 109 12684807810724108781 23424784 1240 18340772524956042006 23522609 53 17971223385532336548 23559900 14 18336539434858197349 239999 70 18408039594640268674 3004659 81 17385725811204052588 3178227 256 18201432576857998106 3383291 50 17676776495681426219 3663271 9 18059862761825426889 4073 2 18261115226605355851 4325135 7 17968098655453883908 439807 62 17895191065417329810 5104073 3 18340481175786156096 59755656 215 17968094193003948915 6138700 20 18113617876939156091 > 511.36 22.38 2.88 1.07 19.14 0.56 -0.06 6.05 5.89 -4.04 -0.47 -0.34 0.32 1.91 > 1057.738 > 293.6 > 2 5 10 $$$$