10740687 -OEChem-04192422563D 55 59 0 0 0 0 0 0 0999 V2000 3.3848 -0.2200 0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 0.0629 -2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -0.2174 -0.8769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 0.6997 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.1918 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 1.6882 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 1.3704 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -0.6420 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 0.6115 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -1.3788 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 1.1763 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 2.8702 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -1.7629 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -2.1542 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 0.4005 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 2.4871 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -0.9795 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 0.6218 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 0.9647 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 3.0514 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 2.2901 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6315 0.4472 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 -2.0035 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -1.2772 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 1.2543 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -0.5198 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 -3.3311 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -2.6047 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2377 -3.6317 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5001 1.0923 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7444 -0.6818 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2886 0.1243 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 1.9379 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -1.6501 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 3.5367 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 2.5988 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 3.4691 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -2.4083 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -3.0677 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 3.0765 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 1.6649 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 0.4109 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 0.3866 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2243 4.0808 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5526 2.7289 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 -1.7860 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -0.4884 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 2.0101 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 -1.1546 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -4.1307 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 -2.8387 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -4.6652 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9237 1.7196 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -1.4361 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3262 -0.0022 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 10740687 > 0.8 > 57 122 133 111 103 120 136 60 146 59 81 147 62 30 78 79 119 102 104 80 126 121 112 85 93 90 139 76 137 72 63 144 116 44 101 128 39 17 55 21 129 118 23 82 124 117 125 115 43 142 36 123 91 13 3 65 96 49 135 28 68 95 15 84 56 46 64 131 70 45 109 88 33 92 83 138 97 141 71 86 113 22 34 42 132 31 61 114 5 52 143 25 67 108 40 50 110 32 10 48 75 130 4 145 66 41 105 53 47 12 58 38 134 99 9 74 2 14 127 26 37 107 27 77 87 98 7 94 51 140 11 24 20 73 69 29 89 54 6 106 16 1 100 18 35 19 8 > 48 1 -0.36 10 -0.18 11 0.09 12 0.18 13 -0.15 14 -0.15 16 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.18 7 -0.15 8 0.12 9 0.57 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 11 15 16 19 20 21 rings 6 17 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 6 3 5 8 10 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A3E3CF00000039 > 110.0928 > 40.697 > 10290309 65 18044370518103532885 10675989 125 17545600055081996613 11135926 11 18114453471137127858 12202916 173 18338799047919644135 12422481 6 18341336686332236260 12616971 3 16805332101792526212 140371 6 18270132218407130545 14659021 117 18336825403046036859 14725015 67 18193561288615377555 14844126 61 18261398901138208667 14856354 85 18333736835653337135 14955137 171 18342178916555685320 15021287 119 16370448856138201564 15183329 4 16298381388445109826 15348495 7 18410574033066498488 17093844 174 18060131050899110464 17349148 13 13984670234883230092 17913733 40 17918000477449531014 17980427 23 17240777202199819550 21033648 29 18059841896958815952 23081809 10 13326859920671793780 23522609 53 17241633696425987972 23559900 14 18192450583790794094 249057 3 17894348874028694381 3383291 50 18187657937840086131 397830 11 18268988851516557272 4073 2 18408888426022320986 4403749 210 18271517693562911190 4616759 239 18202278091760161048 484985 159 16443637908203261411 5364581 5 18265335178087232440 6086070 43 16486676031429759754 68570916 9 18113902719360195852 9953998 17 18187082858328729784 > 641.83 18.48 3.46 1.55 41.98 1.26 0.14 -4.08 -6.07 -6.9 -0.73 -0.47 0.65 2.1 > 1439.272 > 338.3 > 2 5 10 $$$$