4484185 -OEChem-05201301213D 52 55 0 0 0 0 0 0 0999 V2000 7.7528 2.0289 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3137 0.6391 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -0.3156 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1072 -1.8229 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 3.5697 -0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -1.2729 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -2.0915 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 0.9940 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 0.2005 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -0.3862 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 0.7267 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6182 -0.9041 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -1.1970 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1298 1.7975 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -0.0405 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.1478 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -0.7097 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8269 -0.4933 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -0.5959 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 1.3075 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 -1.0119 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 2.2373 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 0.0726 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -2.0886 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 0.3522 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.8088 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -1.4400 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7809 0.4365 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 -0.6083 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 1.8018 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3813 -2.1753 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 3.9458 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 1.3797 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3238 -1.5269 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 -2.0649 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7149 1.6629 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5064 2.6791 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 1.6217 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 0.8457 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -3.0457 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 1.3021 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -2.5403 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -2.3964 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7510 0.1741 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 0.3326 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2591 2.5224 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4338 -3.2691 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1991 -1.8257 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4902 -1.8426 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 3.5894 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 5.0400 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 3.6355 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 22 1 0 0 0 0 5 32 1 0 0 0 0 6 17 2 0 0 0 0 7 21 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 4484185 > 1.2 > 13 166 101 31 104 18 140 123 26 137 108 54 144 158 74 51 146 130 36 119 86 134 8 142 154 141 48 67 87 5 97 14 113 152 82 7 89 147 126 99 75 30 149 19 112 111 37 151 50 145 68 23 92 38 25 65 32 143 17 163 29 109 9 76 161 95 148 45 58 102 78 81 28 77 47 16 159 69 83 107 43 1 117 90 52 33 79 131 72 167 12 103 128 157 41 94 71 46 160 165 11 3 133 64 150 10 55 27 84 39 73 20 136 153 44 21 138 91 35 6 66 106 53 60 129 122 105 56 49 88 162 59 100 40 34 155 132 93 114 168 63 57 61 125 22 115 24 42 164 124 4 70 120 2 62 121 127 118 116 98 96 80 15 110 85 135 139 156 > 44 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 0.56 15 0.09 16 0.03 17 0.63 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.47 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.18 28 -0.15 29 -0.14 3 -0.23 30 -0.15 31 0.28 32 0.28 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.57 7 -0.57 8 0.08 9 0.08 > 8.6 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 2 8 9 14 rings 6 15 18 20 22 28 30 rings 6 16 19 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 00446C590000000D > 127.0498 > 50.915 > 10 15 13406797722540022483 10454371 7 18341897342589206537 10533779 47 12179837265403665408 10669705 176 18410576158531893327 10670039 82 18335419050569966933 10951579 204 18190478064705650980 11061554 47 18187640328426692836 11315181 36 18060140938673234507 11409948 41 16486428582212351014 11456790 92 13551467082236077860 11477941 20 18340759413211983461 12082328 90 18343300353943781799 125118 31 18187652436018283444 12758862 11 18412546547682270555 13383665 225 17969524666680505140 14150023 24 15936401251926625922 14294032 229 17604148108525834684 14344974 52 18410571825758944919 14400156 413 18131912681496093952 14512766 119 18263926532341798301 150020 25 18272934908179733388 15183329 4 17676210164686207135 15289351 153 18334851698206379130 15461852 350 18343580776706408023 15604295 49 18340483473989622752 1577012 14 18187360992153245683 16728433 281 18128541470511184257 1754908 1 10737287965569014484 17686467 74 18261672662458896617 1818759 1 13254800161184274230 19301679 30 13985200183273098608 20105231 36 9367354734829745312 21150785 3 17846781827361792539 21424621 283 18260552199474164674 21792965 106 17169535317109812493 21867018 265 17632007646183101791 22164985 6 16343698850789105390 23576562 1 18266735968922447719 24771293 8 18259987054460438021 249057 3 16773512269876548218 306946 40 17774711061888380952 3178227 256 12612754618948498834 3711267 37 17168152238840175260 397638 26 11530485536424398281 4073 2 17749394741633280155 42767 2 18336270059991270166 437795 83 18131073693134494529 44802255 64 18060416915986974439 44880568 143 18059586728119281132 5219985 9 14117802414178699370 5385378 56 17240760649865593154 54039377 194 12967122835872518709 5758199 1 17821729416320848155 5937810 71 18130231454553790889 636775 72 18334858320265922265 6475588 51 18337108956201947453 6673363 416 18411699920325666301 6691757 9 16732991938015044659 9962374 69 12103837965656990810 999808 66 8430312424544361961 > 617.46 33.05 2.94 1.11 24.41 2.6 -0.1 12.03 -9.33 -6.01 0.37 0.42 -0.47 1.02 > 1361.422 > 330.7 > 2 5 10 $$$$