52907894 -OEChem-04252402343D 39 41 0 0 0 0 0 0 0999 V2000 3.1624 2.8444 -0.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -2.7270 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -2.5559 -0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 1.2301 -0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.4035 -1.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.9240 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -0.8740 -0.3417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 -0.0668 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5441 0.5067 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 1.8136 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.3024 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 -1.6452 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 -1.8359 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 2.3113 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 0.1953 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -1.4562 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 0.5947 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 1.5022 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.9626 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 0.3432 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2442 1.5130 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 -0.0839 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 1.7529 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6444 0.1559 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3063 1.0742 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 0.6362 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -0.9702 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 0.3088 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -1.3235 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0391 3.3275 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 -0.4348 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 1.8895 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -3.9340 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -1.6030 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 2.0489 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -0.7785 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 2.4673 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1883 -0.3656 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3663 1.2622 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 52907894 > 0.8 > 1 125 78 168 16 105 165 135 50 75 139 148 68 57 147 118 77 160 25 129 130 137 146 114 126 178 59 124 81 111 141 80 88 79 91 89 134 42 144 138 107 177 169 66 34 45 48 121 131 122 158 22 161 85 44 176 175 128 36 15 106 127 21 159 63 98 67 100 8 2 153 152 72 180 170 157 6 74 171 35 12 84 73 172 164 11 166 103 97 71 17 99 174 156 140 76 155 133 52 108 132 101 112 115 151 24 69 14 162 54 46 58 64 142 40 49 60 87 163 56 143 3 145 86 120 94 149 47 119 116 39 31 38 19 90 150 83 96 92 167 23 109 55 37 62 104 93 117 82 7 10 173 154 33 53 43 179 27 113 28 102 9 61 20 18 123 29 70 110 26 51 95 65 13 4 5 32 30 41 136 > 37 1 -0.18 10 0.18 11 -0.15 12 0.72 13 0.14 14 -0.15 15 -0.15 16 0.54 17 0.09 18 -0.15 19 -0.01 2 -0.28 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.73 6 -0.49 7 -0.57 8 0.44 9 -0.14 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 7 13 16 19 rings 6 17 21 22 23 24 25 rings 6 9 10 11 14 15 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03274F7600000001 > 55.3714 > 35.522 > 10 15 17968101944707527797 10074138 170 17822857622910498579 10319926 262 17458352948144443643 10669705 162 10737549636625616147 10692045 39 18114174195231295578 10835480 77 18189049799465055693 10939801 23 17968099785030900180 11646440 116 18341901787468842976 12107183 9 18261944203313291842 12778500 126 17749100068195110088 12895836 83 17275381019464561911 13402501 40 18410291415006208948 13530399 1 17914055301825071049 13673619 4 11891326548367772190 13685833 64 8718823193530715143 13955234 65 18191872223563747363 14123256 34 9007056885529165049 14216079 64 8214145149058673249 14461889 52 18113628897720009411 14681490 219 17346597461195526313 14904525 67 17915748574820583377 15238133 3 18260269690043143324 15419008 145 18189043206241986880 16760501 71 18408886243540488171 16994733 274 16917071032064803737 20157964 124 17989208123160370838 20567600 254 18334573525531965511 20715895 44 18341894112884108656 21033648 29 18058717148540772680 21033650 10 14333139550771395635 21150785 3 16773790403679978197 21315763 76 18201721760051096896 21774942 28 17131841911089007864 21792934 111 18041278756448219925 21859007 373 17460301171016091559 22864921 47 14852473059424945345 23016692 55 9943807798102199330 249999 5 18189333472489608554 2748736 6 18412823599122682145 2838139 119 18342449339979754253 2916195 48 18411138039386390095 312425 54 14779555624679827993 3472631 163 18131632304901395174 34797466 226 17632584808156710583 3680242 22 18335422361525580800 4093350 32 17346325855773560381 4340502 62 18409450271467481886 445580 126 18341046341931749673 5104073 3 17751076023770944418 5372103 7 14979090623582380274 5385378 56 18334573495657592314 54039377 194 12396842387216765240 543368 44 17917712388518050857 59682541 35 18334586746375012259 > 483.81 19.93 2.99 1.19 15.48 0.92 0.09 -13.78 5.45 -1.93 -0.02 -0.86 -0.3 1.57 > 1039.304 > 266.2 > 2 5 10 $$$$