8070581 -OEChem-03282421133D 43 45 0 0 0 0 0 0 0999 V2000 -0.6975 1.2686 -0.7748 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 1.7760 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.8713 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 1.1074 -1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 1.3769 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -0.8385 -0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 -3.3421 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.8890 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 0.7807 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 -0.5021 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -0.1647 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 1.1151 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 2.2649 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 1.3298 1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 0.4589 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -1.0403 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -0.3893 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -2.4427 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -0.0873 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.3844 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 0.0735 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 -0.5777 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 0.4029 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 1.5747 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -1.1852 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 -1.0311 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 2.8275 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 2.9546 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 1.5261 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 2.2821 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 0.6264 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 0.1193 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7818 -0.3164 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0643 1.3542 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -1.8230 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -4.3408 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -3.0364 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -1.8652 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 -1.2008 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.4314 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -1.6220 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 0.2721 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 2.5820 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 8070581 > 0.8 > 1 141 56 52 138 153 110 102 91 96 95 187 107 9 70 47 162 124 81 15 111 71 12 128 98 112 26 155 122 169 27 109 75 154 24 171 184 80 139 127 137 28 17 158 135 62 60 97 76 148 21 113 167 48 180 123 3 132 99 175 18 115 50 118 174 186 181 69 176 6 170 151 173 66 120 45 92 85 103 37 146 145 30 82 161 43 160 87 134 22 117 4 144 59 126 19 150 74 177 86 190 33 105 157 42 143 178 53 72 29 125 191 131 25 136 31 159 142 14 149 8 65 164 88 188 179 20 185 73 106 90 163 129 165 152 79 77 183 5 78 104 93 140 168 130 23 54 57 38 182 16 84 7 11 172 51 189 100 13 36 32 94 63 108 58 156 34 147 114 116 119 10 46 39 166 44 67 49 68 35 133 64 83 41 55 2 89 61 101 40 121 > 29 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.72 19 0.69 2 -0.56 20 0.48 21 -0.04 22 -0.15 23 -0.15 24 -0.01 3 -0.57 35 0.37 36 0.37 37 0.37 38 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.49 7 -0.8 8 -0.73 9 0.28 > 6.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 5 5 21 22 23 24 rings 6 2 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 007B25B500000001 > 56.9762 > 55.93 > 10 15 18334015016775493544 10074138 170 18188772867741071523 10692045 39 18266737974825759802 11405975 8 18188492501039469692 12035758 1 18338811082311330561 12236239 1 16877947130808659149 12596602 18 17022625277718488912 12616971 3 16950558918078967174 12633257 1 18261114101555740508 12838862 33 18335412449585008797 13533116 47 18128542574612762318 13540713 5 17898863605925855590 13668630 136 14056715721978024080 13914758 101 15430028830403471485 14251764 30 12396305867304464369 14341114 176 18408037404228267560 14528608 73 14045736032985387944 15348495 7 18341887537594886864 16994733 274 16773803541910993395 173720 79 17967255286441939895 17980427 23 18339356487107219812 1813 80 15791735161976724958 20554085 129 18268976627754516921 20645477 56 18410015416244039726 21033648 29 18336548205381954045 21424621 283 17774172201757266801 21859007 373 17604694578568552045 22122407 14 16917071105032022080 221357 26 8430316840361462318 22224240 67 18411989031864661497 23366157 5 17389395023556860828 23402539 116 18409448094409673591 23503953 91 18334298699465277204 23522609 53 11243099452138305166 23559900 14 18341908359644083934 25147074 1 17897172522867194548 2838139 119 16845283913376394600 2916195 48 18202000993244672297 312425 54 18188193382980627682 3680242 22 18334296444676167896 465052 167 14418135098211783328 5104073 3 18117845395615065889 5364581 5 18123741222151435256 5924683 9 18267859656773959294 7226269 152 18341895173240189176 > 459.34 16.03 2.45 1.4 15.16 1.74 -0.47 -7.32 -6.51 -2.05 -0.15 0.98 -0.15 0.57 > 973.847 > 260.3 > 2 5 10 $$$$