86348 -OEChem-10091917053D 78 80 0 0 0 0 0 0 0999 V2000 -0.0001 -2.6649 -0.0716 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -4.1551 -0.5823 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -2.0692 -0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -2.0690 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.3580 -1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 0.3510 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 0.3515 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -2.1694 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -2.1683 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -0.8830 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.8821 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 2.8064 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 2.8075 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 1.5235 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 1.5245 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.8609 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -0.8604 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 1.5434 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 1.5439 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 0.3124 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 0.3136 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.4387 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 -2.0438 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -2.5971 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -3.3935 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -1.9152 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -3.0693 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -3.0560 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 3.6167 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 3.7095 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 2.6631 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 3.7093 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 3.6194 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 2.6648 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.5710 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 2.4949 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 2.4953 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 0.3055 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 0.3332 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 1.3364 -3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 1.3362 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 2.4603 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 -3.0200 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 -1.4149 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 -1.6509 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -1.8381 2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -3.5390 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 -2.7279 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -4.1541 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -3.1206 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -3.9432 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 -2.8687 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 -1.3989 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -1.3684 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -2.5204 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -3.9512 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -3.4417 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -3.6164 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -2.4519 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -3.8407 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 4.5456 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 3.8947 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 3.0299 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 3.9921 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 4.6386 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 3.1898 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 3.6461 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 2.0978 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 2.1700 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 4.6389 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 3.9907 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 3.1888 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 3.8979 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 4.5481 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 3.0335 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 3.6488 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 2.1682 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 2.1059 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 35 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 20 2 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > 86348 > 0.8 > 2 3 4 1 5 > 25 1 0.38 10 -0.14 11 -0.14 12 0.14 13 0.14 14 -0.14 15 -0.14 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 3 -0.18 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 5 0.29 6 -0.14 7 -0.14 8 0.14 9 0.14 > 4.8 > 6 4 12 29 30 31 hydrophobe 4 13 32 33 34 hydrophobe 4 8 23 24 25 hydrophobe 4 9 26 27 28 hydrophobe 6 6 10 14 16 18 20 rings 6 7 11 15 17 19 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001514C00000002 > 170.9031 > 30.449 > 10006869 2 18342738567931733215 10439779 11 17979913813467480001 10670039 82 18194698179122056076 1100329 8 18195809574459284336 11513181 2 18272094932577829670 11552529 35 18410851088073169599 12422481 6 18117257354916238986 12633257 1 18191583043119301378 12788726 201 17832439965298601124 12892183 10 18337391646568720596 12925494 130 18340761564115210609 12930653 34 18339644545941831237 13140716 1 18337671923249607692 13583140 156 18271518796942706189 13911987 19 10012999030141603434 14020679 6 18043822991151111059 14178342 30 18260552263724704541 14394314 77 18123755520376891243 14466204 15 17617373979035117361 14790565 3 17324086313547133444 14840074 17 17026836587810023972 14955137 171 18123758560765272398 15238133 3 18052266089833945404 15444296 121 18124606279956049312 17974551 9 18409169883080749417 20691752 17 17167868547465036726 21033648 144 18335126558306148253 21756936 100 17986947643387085500 21859007 373 17533769400319767821 23559900 14 18058178215137408046 3117164 225 18265050245386846904 350125 39 18410015450598762966 3633792 109 18117817964133836581 3886686 26 18190744128954301595 392239 28 18052258693472701624 5104073 3 18409448072380929753 56638632 10 17763730006131143965 6086070 43 17975110073157264821 6287921 2 18334861666429898854 6371009 1 18125149438706127345 6371380 46 17974562503154832052 7097593 13 18409445852130997380 > 684.54 10.34 5.98 1.77 0.1 0.82 0.54 3.09 -4.74 0 -1.48 -0.08 0.46 0.04 > 1436.88 > 399.9 > 2 5 10 $$$$