49724662 -OEChem-05082415273D 46 48 0 1 0 0 0 0 0999 V2000 -2.6914 3.8291 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 0.6820 1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -2.8726 0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 0.4422 -0.5813 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5175 3.0656 -1.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -1.0799 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 0.7988 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 1.4781 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 1.9870 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -0.8982 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 2.8841 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -1.6479 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 -1.4873 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -2.9865 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -2.8259 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -3.5756 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -1.7014 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -0.8340 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 0.3198 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 -1.1874 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 1.1204 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -0.3869 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 0.7671 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 1.9493 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 2.1602 2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -0.0283 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 1.0423 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 1.4697 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 1.2866 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 2.3680 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 1.7288 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 4.0086 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -0.9215 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -3.6369 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.0997 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 -3.2849 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -4.6176 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -2.0827 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 2.0128 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -0.6622 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 1.3880 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 1.9799 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 2.7589 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 3.1179 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 2.1398 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.3560 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 49724662 > 0.8 > 1 38 174 109 29 143 31 9 156 167 84 173 104 36 119 19 131 92 179 164 137 152 73 103 134 111 172 170 161 75 25 146 150 155 139 88 45 105 126 83 33 40 76 30 135 90 23 22 121 41 180 113 128 13 151 124 168 159 10 100 53 163 123 24 80 162 54 34 27 122 71 165 154 11 44 55 52 142 69 89 101 181 62 59 106 15 130 98 46 177 147 51 125 176 91 58 81 12 35 133 96 57 138 115 112 37 140 67 94 102 20 63 166 70 149 116 43 17 77 144 99 74 107 85 95 60 21 78 120 117 79 26 169 68 148 118 32 110 28 97 50 178 64 153 93 72 47 66 49 14 141 5 65 160 171 136 16 129 157 158 18 87 39 3 6 56 108 127 61 114 48 2 82 7 145 42 132 4 8 86 175 > 34 1 -0.57 10 0.1 11 0.57 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.73 6 -0.55 7 0.37 8 0.43 9 0.3 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 10 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 4 5 7 8 9 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F6BCF600000001 > 98.4362 > 45.671 > 10006869 2 18262233310421033211 10064457 181 18194408796598356332 10165383 225 17975708194350063533 10366900 7 18342726447090782471 10498660 4 18187638132880129366 10670039 82 18115322171638668492 107951 10 18055923091093362701 12173636 292 18337670785394510861 12403259 226 18198622318719815498 12788726 201 18187359973887521443 128993 33 18267855086685747404 13140716 1 18192706971757721491 13402501 40 18125154085627912122 14081887 123 18335974350305705175 14251757 17 18272654545789131786 14363568 33 17183080565486332561 14386348 128 18191863431511718156 14713325 29 18335145306154529106 14787075 74 18128814132715669077 14955137 171 17974869555358369683 151778 21 17686907120065983893 17357779 13 18268136742182953455 20510252 161 18408321098911857431 20600515 1 17319275893934466530 221357 26 18201441397702855406 22182937 141 18339646633253641596 23536364 44 18129120943725214142 23557571 272 18335701710335133390 23559900 14 17761209217333001427 238 59 17770177774365475852 23845131 108 17974576789070509953 350125 39 18118120273464272879 3524813 1 18270114759332774250 4058900 60 17620212939812498785 469060 322 18114761419790740793 5252454 2 18117284653253677084 621550 5 18126864895508481682 6287921 2 17262437808562604331 70251023 43 17630867473640985511 7399639 24 18128531764164013438 81228 2 18186804694824818059 > 481.94 7.54 4.46 1.66 6.47 1.12 0.19 -2.05 -1.46 -4.89 0.74 0.44 1.35 1.35 > 1029.723 > 264.6 > 2 5 10 $$$$