646513 -OEChem-03282417273D 43 44 0 1 0 0 0 0 0999 V2000 -0.4963 3.5448 0.0595 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 1.8717 1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 0.1710 2.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -0.1508 -2.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6698 -1.6463 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 0.5199 -0.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -1.3296 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 1.6849 1.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 1.6209 -1.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.7200 0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4975 -0.8618 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 0.1048 -0.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2768 -1.9071 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 1.7178 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 -1.4871 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -0.3629 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 0.6216 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 2.8627 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 0.4916 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 2.1393 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 -1.6174 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 -0.4933 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 -1.1206 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -2.0884 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -3.5658 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -0.6721 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 0.4940 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 0.5098 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 -1.9991 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -1.7893 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -2.8472 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -1.8790 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 0.1148 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 2.5588 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 3.6318 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 -1.8072 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 2.1406 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -2.1064 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.1100 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 -1.2231 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 -3.7730 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 -3.9156 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -4.1017 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 36 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 27 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 646513 > 1 > 1 83 34 105 154 145 157 71 87 58 148 119 77 29 104 181 131 84 7 19 137 175 153 15 116 174 176 107 25 133 37 178 73 110 128 42 12 120 147 95 123 158 4 100 50 6 45 134 82 122 72 8 155 66 67 163 135 9 149 125 76 49 57 80 130 17 172 139 138 85 61 64 35 159 27 140 46 81 98 102 51 33 92 156 94 14 180 162 96 173 13 118 99 24 53 21 168 3 63 78 160 69 60 117 74 55 112 164 170 59 32 2 30 79 54 36 151 41 75 165 88 167 20 56 23 113 126 142 121 11 108 169 91 146 93 86 177 38 106 22 89 39 65 70 18 141 127 115 150 97 124 129 103 144 182 143 31 171 52 68 101 166 161 179 152 109 44 90 43 40 48 26 136 5 132 62 114 111 28 47 10 16 > 32 1 -0.37 10 0.44 11 -0.14 12 0.42 14 0.57 15 -0.15 16 -0.15 17 0.57 18 0.29 19 0.72 2 -0.57 20 0.65 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.06 28 0.37 3 -0.57 32 0.15 33 0.15 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.73 7 -0.73 8 -0.49 9 -0.66 > 8.4 > 11 1 12 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 11 15 16 21 22 23 rings 6 8 9 12 17 19 20 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 0009DD7100000001 > 56.1339 > 55.859 > 11315621 246 18265625286538474262 11370993 144 15984265089496876276 12166972 35 17895196644310757230 12553582 1 18340208492459546876 12596599 1 18129119903878832827 12633257 1 18341348737804941819 13103583 49 18201454557487808449 13224815 77 18267304227735014788 13583140 156 13901610923366136988 14117953 113 18342740711273707007 14251764 30 18271816683574822814 15415430 10 18411420604809871368 17349148 13 17677343693340976168 18927931 339 18190750726282348838 20028762 73 18059292170577514966 20775530 9 18265891535334367683 21315759 148 17346608443748310366 23559900 14 18339072822050621673 329604 57 18334296478940804822 469060 322 18340216219005414490 484985 159 18336823083594190373 57724786 102 11095898046607638324 6669772 16 17903368348701277452 7970288 3 18410009940098219498 > 474.94 12.6 3.62 1.47 9.1 1.01 0.11 -11.69 0.29 -3.25 0.15 -0.57 0.17 -0.56 > 980.228 > 272.6 > 2 5 10 $$$$