25446013 -OEChem-04242423463D 66 70 0 1 0 0 0 0 0999 V2000 -1.8992 0.3984 0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.2507 -2.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4739 -2.4001 0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -3.8701 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 2.5139 0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 0.0455 -2.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 0.7583 -1.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 0.6103 -0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 0.6350 -2.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 0.3879 -2.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 2.7810 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 2.3733 1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 4.2739 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 3.5427 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 4.7707 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 1.3283 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 1.2816 -1.7290 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1206 1.4028 -2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -1.0876 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -0.1684 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 -1.8471 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.0458 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -1.6981 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 -2.7046 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 -2.4184 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 -3.2577 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -3.4228 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -3.3225 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 0.3796 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 0.1430 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7780 -0.0902 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 0.1467 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6756 -0.3163 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 -0.3199 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 -0.0830 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8334 -0.5610 2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 2.2472 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 2.2693 2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 1.4281 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 4.8181 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 4.4273 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3915 3.6779 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 3.3612 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 5.2187 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 5.5389 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 3.2233 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 2.1264 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 0.7959 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 2.4357 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 1.2002 -3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -1.7860 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -0.8371 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 1.8355 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 1.4172 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -1.0617 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -2.8394 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -4.0875 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0129 -4.1471 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 -2.7994 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -0.0987 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 0.3253 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 -0.4985 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -0.0759 3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3212 0.3863 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -1.0465 3.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 -1.2221 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 29 2 0 0 0 0 9 10 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 25446013 > 1.2 > 1 124 46 79 104 67 102 35 71 129 68 17 19 30 114 110 145 84 86 23 87 77 48 50 112 55 29 141 22 59 89 126 11 90 123 101 20 133 113 121 52 64 111 136 38 131 72 94 34 100 143 74 44 40 130 54 138 10 36 21 144 18 37 14 135 80 15 31 85 105 16 65 98 118 139 96 26 108 47 60 7 3 119 73 33 134 63 128 58 93 109 115 61 28 125 12 76 78 81 49 41 107 32 43 39 75 25 97 24 83 6 13 146 132 66 51 120 4 95 116 88 62 117 27 122 45 5 42 8 103 70 69 127 9 92 142 99 106 140 53 2 57 137 91 82 56 > 39 1 -0.57 10 -0.23 11 0.3 16 0.57 17 0.36 19 0.44 2 -0.57 20 0.57 21 -0.14 22 0.32 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.56 29 0.46 3 -0.36 30 0.05 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 0.14 4 -0.36 46 0.37 5 -0.73 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 0.58 8 -0.71 9 -0.42 > 11.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 8 10 29 cation 5 11 12 13 14 15 rings 5 3 4 25 26 28 rings 5 7 8 9 10 29 rings 6 21 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0184467D00000001 > 88.9526 > 55.979 > 10074138 170 18410860932465577857 10319688 67 18343025450304054577 10930396 42 17988915721597214947 11456790 92 17973750218879078187 11607047 191 18054508002327349753 11621639 183 17988353785857852272 12655364 131 18044927988180182183 12717326 150 16444173232505067698 12788726 201 17977982238389867861 13383661 66 14491903669170107465 14190465 44 18342740697693030828 14705955 166 18273495680115114379 14950920 106 18335983163937597860 15338160 23 18412540986032165195 15444296 121 18341892987856313312 15799311 1 17748824082492805158 16067689 68 18260823762146631866 16114785 44 17775565317481311695 18603816 31 16733527352326300204 19438510 23 17559955424479490184 21033648 29 17561365072039001500 21049683 118 18052268301862934739 21639891 77 18335695092270857693 23522609 53 17678486167437574396 24180151 214 16453807453919677261 244849 19 17630630958366215862 312425 54 18340478964584418762 376196 1 17269771109355904629 4366758 6 18191024509379457541 484985 159 17749099015696319087 5080951 261 18335127700682675957 563151 248 17968669215345211016 58260988 114 17968097542545423707 58260988 647 15647905980194560203 6009941 240 18201433633108742776 6691757 9 18335975372560844748 7288768 16 18198911301504984173 9896288 288 18411426094095210587 9961470 85 18124602972398863866 9981440 41 17774999051127348703 > 687.5 19.86 5.09 2.99 51.47 1.75 -0.47 1 16.31 -16.28 4.15 1.17 -0.12 -0.66 > 1487.83 > 376.5 > 2 5 10 $$$$