31225 -OEChem-09042106363D 27 27 0 0 0 0 0 0 0999 V2000 -1.3483 -0.3577 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -0.9442 -0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -1.7017 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.6340 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 -1.6151 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -0.8937 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.5870 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 1.2066 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 0.0928 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 1.5736 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -0.1558 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 1.3264 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 1.5158 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -1.6019 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -2.6931 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -2.4245 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -1.7126 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -1.8506 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 0.7902 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 1.2349 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 1.9598 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -0.0993 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 2.5343 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 2.0948 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 0.7816 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 2.5077 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 1.4980 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 31225 > 0.6 > 1 22 45 58 43 11 40 70 9 74 55 8 63 46 7 28 71 66 2 65 27 6 84 50 78 54 25 37 29 56 18 64 75 76 4 47 77 36 39 26 42 48 38 30 33 34 80 32 23 35 69 81 57 86 79 52 60 68 20 59 10 72 62 5 73 21 82 15 61 85 31 16 83 51 87 17 3 19 44 41 13 24 53 12 67 14 49 > 17 1 -0.43 10 -0.15 11 0.66 12 -0.15 18 0.15 19 0.15 2 -0.57 22 0.15 23 0.15 24 0.15 3 0.14 4 -0.14 5 0.28 6 -0.15 7 -0.15 8 0.06 9 -0.15 > 5 > 3 1 13 hydrophobe 1 2 acceptor 6 4 6 7 9 10 12 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000079F900000001 > 20.4521 > 15.223 > 10498660 4 18334852814529000413 11715629 250 18271799159580363673 12346177 29 9943537275946240859 12382932 28 11241962685641689543 12400797 245 8718827570055144744 13294875 104 18339347613905220034 13705890 14 16773801428423189950 13764800 53 17967825980384803043 14252887 29 9367339349285855924 14350558 41 9655567526472301667 15775835 57 18408042888099462901 17357990 137 17313383500005888116 177051 138 9583516516645716165 1798214 55 18334012791660628869 18186145 218 18131075934774444195 19107657 9 17967537890894660268 20233049 118 18409167680200356632 20281407 28 9943540612645173762 20281475 54 9871481932075303154 20361792 2 13398639376020734339 20671657 1 18265045847514818419 21524375 3 18260260862978573274 21713013 43 16701740591510848311 22646028 28 10807930466498508621 22926399 65 18337116756241325612 231179 274 18114462271034266612 23402539 116 18412538830259281996 23402655 69 18202569466462661324 25 1 18409455760567639282 251288 83 9223221923822104668 276578 36 17385161740596405018 4028521 119 18412261714510976365 549884 4 18202562865018689424 93112 12 17989207036137746053 9882013 296 14562824269542707641 > 255.8 7.38 1.87 1.02 6 0.03 -0.03 -3.95 -2.03 0.12 0.19 -0.52 0.02 0.04 > 515.236 > 149.7 > 2 5 10 $$$$