21230529 -OEChem-05052400413D 49 52 0 0 0 0 0 0 0999 V2000 0.3575 -0.3317 0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 0.8551 -2.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -0.8254 -1.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 -0.5470 0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 3.5611 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 -1.6392 0.6288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 3.0492 -1.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 -1.5888 -0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -0.0319 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 1.3673 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.6863 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -0.8709 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 2.5618 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -1.0767 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 1.6786 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 -1.0266 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -2.1015 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -1.2279 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 -2.3333 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 2.8788 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 -0.9440 2.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -0.8415 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 -1.6903 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 0.3828 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 -1.3149 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 0.7583 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -0.0906 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 0.3010 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 1.7745 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 0.0791 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -2.7637 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 4.5408 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3135 -1.7516 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 3.6364 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 -1.9484 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -3.2055 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 3.5896 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 1.9888 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 3.3252 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -0.5026 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -1.9269 3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -0.3103 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -2.6497 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 1.0704 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -1.9873 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 1.7117 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 2.1823 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4242 2.3393 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 1.8663 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 28 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 21230529 > 0.8 > 1 161 52 51 67 115 140 110 171 162 102 175 66 50 8 165 108 150 11 155 177 127 117 116 58 93 170 107 45 111 147 73 173 86 134 98 61 25 71 167 100 85 129 96 151 32 46 105 113 138 59 169 141 44 136 77 55 125 119 172 53 15 153 62 133 47 139 72 63 179 122 124 121 178 74 95 24 176 64 184 80 23 143 120 90 112 75 180 164 56 26 154 181 160 118 131 137 92 97 156 183 104 42 166 88 76 145 49 20 68 128 168 130 158 29 157 109 174 57 163 101 81 60 87 54 37 148 19 30 94 142 123 40 91 21 114 70 4 13 35 28 106 34 146 79 126 33 27 182 6 132 31 5 152 43 12 99 82 135 149 84 17 41 9 78 89 144 22 48 16 83 36 38 3 14 10 159 69 65 39 18 2 7 103 > 39 1 -0.28 10 -0.12 11 -0.12 12 -0.04 13 -0.04 14 -0.04 15 0.62 16 0.62 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 0.14 21 0.14 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.42 29 0.06 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 36 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.52 6 -0.52 7 -0.41 8 -0.41 9 0.46 > 5 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 5 1 12 17 18 19 rings 5 5 7 10 13 15 rings 5 6 8 11 14 16 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 0143F3C100000001 > 76.8112 > 64.137 > 10369192 42 17060344050089547484 10670039 82 18262535727631340796 11101153 10 18336829792344338292 11315181 36 13695871428605691918 11497681 19 17703787054461936695 11578080 2 17915472592752816777 12166972 35 16877944983646570206 12390115 104 18200042746135140072 12403259 415 17846205662405503000 12596602 18 16805321128610001056 13073987 5 18339921524926572594 13140716 1 18122066665250936658 133893 2 16735553842778081621 13782708 43 18335990749340816966 13911987 19 18263627585258695191 14118638 360 18333728001828833466 14142880 1 18263925449835602357 14840074 17 18342462585949220983 14856354 85 15626225770656809967 14955137 171 18196374951792180883 15338160 23 18272097050112601425 17844677 252 18342745066280691814 17980427 26 14401843501516572665 18393751 57 18339931510135081890 19489759 90 15574708101629043615 21033648 29 18200861916926649496 21236236 1 18411980234848752312 21304303 282 16516795963130641981 21315764 268 18410848894104783416 21756936 100 15482673450755910395 21927370 108 18114196241297854009 22956985 138 17031367722388410843 23559900 14 16081366414035250751 249057 3 11672063056179854626 25019877 29 17917719049321803102 2747138 104 18263659487906218730 283562 15 18409444757267751851 350125 39 18342175579038867000 376196 1 15945403761605067845 392239 28 18336838583867677723 4325135 7 17917991698024350150 44802255 64 13254805632951874216 469060 322 17530689783580805237 497634 4 17203889677872379711 5104073 3 18263928735617433554 5265222 85 11959439150551183848 > 553.41 15.01 3.06 1.59 26.93 2.6 0.22 -0.91 4.11 -2.73 -0.39 -2.64 0.31 0.55 > 1224.3 > 300 > 2 5 10 $$$$