33363 -OEChem-04252400183D 41 42 0 0 0 0 0 0 0999 V2000 -6.7039 0.6639 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -0.9136 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 0.6941 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -0.7435 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 0.7272 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -0.7876 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 -0.8248 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -0.7913 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7485 2.1535 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -0.8666 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 -0.8330 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -0.8706 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 0.3460 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 0.2326 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 1.6024 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -0.8061 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3471 0.5591 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 1.7097 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 -0.6988 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 -0.5526 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 1.2112 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 1.2466 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 -1.2966 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 -1.2725 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6244 0.2065 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 0.1983 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 -0.8204 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -0.7605 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8428 2.1533 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 2.7033 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 2.6908 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.8962 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.8363 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 1.1816 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 2.5058 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.7970 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 2.6923 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 -1.6325 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5103 -0.2816 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2705 -1.1502 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2663 -1.1205 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 33363 > 0.8 > 1 8 5 10 3 13 11 7 4 6 2 12 9 > 26 1 -0.36 10 -0.15 11 -0.15 12 0.18 13 0.09 14 0.3 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.63 20 0.28 27 0.15 28 0.15 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 4 0.14 6 -0.14 7 -0.15 8 -0.15 > 6 > 5 1 1 acceptor 1 2 acceptor 1 9 hydrophobe 6 13 15 16 17 18 19 rings 6 6 7 8 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000825300000001 > 55.3114 > 25.371 > 10 15 15285360643934478380 10299344 5 10519989274932118076 10595046 47 18411135796944015347 106641 1 18040436619912470505 10968037 39 18410572882273296943 11315181 36 18342459240976643321 11638347 137 16443340958422336040 11724838 91 18334857246539117340 12236239 1 17894911785416697091 12596602 18 18186800240516100833 12730499 353 17418373575819155910 13533116 47 17458902622216861722 13540713 5 15359409548125739954 13668630 136 12823289104965821829 13968360 50 17131837535034343686 14123256 10 16845574214784866896 14216079 64 9583530810903928528 14251764 18 17821730545870606708 14251764 46 16226047795313397475 14933364 13 18413109455239854020 15048467 5 18411699903024120492 15183329 4 12535632669878894956 15706992 2 18114474448295452348 15961568 22 18411140225615148940 18335252 98 18272093811986691679 19784866 240 9727637228619103462 200 152 16515685512215732023 20157964 124 18343023277409194822 20281389 69 18259983756605717908 20645477 70 16629967599028002319 20735858 18 16153423957092610362 21049683 271 18202281441977907705 21150785 3 17847061098977757524 21641784 216 16845305916831631600 21792961 116 17489596645322389126 220451 1 16128370454887561615 22224240 67 16877941659489666834 22896161 15 18410855473582905815 2297311 6 18131355172690475889 23559900 14 18410850001995122049 26918003 58 14273747230777556437 2838139 119 18342170112199886756 28498 318 9583526407902619040 2916195 48 18335420171313656240 300161 21 17749387044750645723 34797466 226 17917718998029666444 3545911 37 17132110234654142455 4072396 5 14779265311440916546 4073 2 18260834825660937802 4325135 7 18413670227085830228 445580 167 18342731953233737189 465052 167 11386368137062273296 542803 24 17632293445848889939 5758199 1 17821730546477307234 59682541 35 17822294625400706449 59682541 52 17703243845490964996 59755656 215 9655581807344439257 6438161 24 11455899032005417380 67856867 119 18114750446487266981 > 400.74 21 1.57 0.91 4.28 0.75 0 8.98 -0.09 1 0.01 0.69 -0.25 -0.05 > 837.625 > 228.4 > 2 5 10 $$$$