265237 -OEChem-09272321043D 72 77 0 1 0 0 0 0 0999 V2000 4.8515 1.8149 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 0.8903 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 -2.7992 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -0.2089 1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 -0.3096 1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7687 -0.7773 -1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 0.9968 0.0988 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1071 0.6782 -0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7589 -0.4510 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3268 -0.5887 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6926 1.0051 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1104 0.0673 0.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3867 1.9225 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9132 1.9644 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 0.3637 0.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8989 -1.4766 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -1.3600 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 2.3247 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 1.8989 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 0.5542 -0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6340 -0.9173 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 -1.8049 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 0.4063 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -0.1358 1.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0054 -0.7709 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -1.8419 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 0.2593 0.4559 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6176 -1.6521 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -0.3470 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 -0.0646 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -0.1515 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6172 0.0823 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 0.0124 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 0.4158 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 1.3223 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.6951 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 0.6524 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 2.6158 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 1.7304 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 2.9901 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 -0.0891 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -1.3585 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -2.5013 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.6611 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -2.0954 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 2.9429 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 2.9139 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.4196 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 2.1777 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 1.2890 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -1.9169 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -0.9049 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.1858 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.3820 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -0.3371 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 0.4318 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 0.3110 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 -0.8520 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -2.7741 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 1.3523 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -2.1733 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -1.9169 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -2.0792 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1493 1.7936 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -1.4337 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 0.0937 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.8742 -3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 0.8987 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 0.0560 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0953 1.0291 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 0.9943 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6792 -0.5211 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 2 64 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 31 2 0 0 0 0 6 34 1 0 0 0 0 6 72 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 265237 > 0.8 > 1 3 4 2 > 26 1 -0.3 10 0.16 13 -0.05 14 0.09 2 -0.68 20 0.51 22 0.49 25 -0.29 26 -0.14 27 0.28 29 0.14 3 -0.57 30 -0.28 31 0.71 32 -0.12 33 0.14 34 0.42 38 0.1 4 -0.43 5 -0.57 58 0.15 59 0.15 6 -0.68 64 0.4 72 0.4 8 -0.04 > 5.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 5 11 12 15 18 19 rings 6 4 27 29 30 31 32 rings 6 7 9 11 12 16 17 rings 6 8 10 20 22 25 26 rings 7 1 7 8 9 10 13 14 rings > 34 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 00040C1500000001 > 113.732 > 66.069 > 10299344 5 17418376887386283231 11135926 11 18410013222001632475 11456790 92 9151180818353732254 11578080 2 12108943057894196740 12166972 35 17917714595693768296 12236239 1 17917715695326201793 12838862 33 18261661653697945144 13533116 47 18131355194149306344 1361 2 18343305847154588854 13782708 43 14548726327172273095 13811026 1 18260265231002056488 13835254 42 18059296444903287872 14068700 675 16558747923608735649 14118638 360 18410576146216684264 14170010 4 18410296917613162900 14840074 17 18202001014751105879 14856354 85 16702301265759427869 15119646 104 18060140925118569103 15131766 46 15793726545475910070 15183329 4 18408884032027911091 15198563 99 18115026294999428413 15301273 46 13398632736053775715 15352257 5 16343983594025023167 15419008 47 17603584132175592933 15439362 3 16445620396736291196 18608769 82 17240205469834577035 2026 5 17914625947826805710 21033648 29 16805601537976301932 21267235 1 18335996297593687184 21792961 116 17676207935603403323 22061861 79 18260830393195918751 221357 26 18410578358166974552 23516275 137 16915970420594266663 23522609 53 17345215431003664065 23559900 14 18334861662251099616 23569914 152 17327430555456556279 23569943 247 18129103308252769587 23576562 1 18041558178678301647 24771750 20 17682136699869549724 249057 3 18333735748931652254 255183 451 17985558745695634734 3004659 81 18187087256348789040 3009799 131 18040997340762170740 335352 9 18335708252234755582 3633792 109 18412548678139140073 4015057 19 18340769346643092497 4073 2 17168433786345597840 4098825 35 18339078195097037205 4325135 7 18130787858622884148 59755656 215 18040434378261321220 6081469 158 17749111055064467862 6691757 9 15769782356499399295 > 664.49 22.6 1.98 1.68 21.51 0.15 0.31 -2.71 7.64 -2.94 0.18 1.9 -0.31 1.25 > 1442.082 > 360.2 > 2 5 10 $$$$