1048564 -OEChem-04192405453D 37 39 0 0 0 0 0 0 0999 V2000 6.5410 -2.9068 -0.2005 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -0.5029 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 4.1409 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 -1.4673 1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 -2.0602 -0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 0.9470 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 2.3264 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 1.8715 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 0.5878 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 0.0678 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 2.9655 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 2.0150 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 0.9572 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -1.2935 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 0.5325 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 0.2403 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 0.6592 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -0.7742 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 -0.3553 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 -1.0720 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -2.1783 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 -0.3524 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -1.7077 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 -2.6405 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 2.7727 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 3.0031 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -1.7478 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 1.5769 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.4668 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 1.2089 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -0.5770 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -3.2320 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 0.0299 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 -2.1249 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 -3.0824 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -3.3720 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 -2.3881 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 1048564 > 0.6 > 2 3 1 4 > 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 > 3.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 14 15 21 22 23 rings 6 13 16 17 18 19 20 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 000FFFF400000002 > 86.8423 > 45.671 > 10622 236 17414408874592386599 11045515 52 18260828142649737676 11796584 16 17749381572577033202 12107183 9 18200605709501211905 12166972 35 17968100802821169302 12363563 72 18411141320324659956 12403259 118 12895059734826635538 12422481 6 17131560414468545270 12553582 1 18271813427540849188 12596602 18 16630522981180436827 12760667 363 18410575042040914882 12788726 201 17978780212674174233 13103583 49 17346606278657272083 13402501 40 18260555549591373219 13533116 47 18126846226002804227 13544653 18 18410856546960882564 14211702 104 18192995907874171938 14251740 79 17603595101073452835 14767858 380 18336840775081805188 14950920 106 16702017621086098923 15352361 1 18412260627541001830 15510800 12 18188207714479970275 17492 89 18269829986253774983 17780758 139 17560235817134654330 17870717 6 17530681005237377279 1813 80 18131081436612187644 18927931 339 18199469870422614430 193927 3 18408891724045371470 19427546 20 18193279581736553172 20028762 73 17917424393096021463 20645477 70 18192978538598398949 20693207 138 17967811712709147725 21033650 10 16588583089602500508 21267235 1 18342178826429742766 21307412 95 18040431131905174015 21796203 349 18126315092597646818 221490 88 18335985362617780168 22393880 68 17822561733658810718 22950370 63 18342460322511946700 23402539 116 18268707225888547044 23559900 14 17822848809732012861 25025965 108 17841123603541031094 314194 84 18342175617608884204 329604 57 18333737922696794078 3421961 26 18342451599169981672 3459 39 8502078597168340150 3737641 26 17774169972669688278 46194498 28 17677044775663710013 5104073 3 18200589173776538440 5309563 4 18413106147651143846 5365585 94 18335147444584402186 5486654 36 18338245885910899193 6431902 208 18338797810810190166 6669772 16 17907867554529702724 7970288 3 18341888593435025662 9709674 26 18262793107609437373 9862886 166 17822013133634562098 > 466.41 13.37 3.63 1.25 10.73 1.91 0.05 -14.13 -0.87 0.58 1.03 -2.26 -0.73 1.31 > 1005.542 > 263.4 > 2 5 10 $$$$