92128 -OEChem-09232116113D 74 77 0 1 0 0 0 0 0999 V2000 -7.7035 -0.8709 1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 0.1073 -0.3119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2825 1.1906 0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7223 1.0769 -0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2853 -0.3256 0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7837 -0.5086 -0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9806 0.5460 0.3496 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1251 -1.2602 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 -1.4770 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 2.4883 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 0.6690 0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6046 2.2050 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 2.0873 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 2.0432 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 -1.8296 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 0.1318 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -0.0789 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8952 -0.5531 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 0.5660 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 -1.9989 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 0.4030 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 -0.7747 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -1.6080 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 -0.2301 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 0.2328 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3919 -0.3486 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6641 -0.0152 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 -1.8677 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 1.0569 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 1.1766 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -0.3542 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.3129 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 -1.3425 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -2.1031 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -1.6162 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 -2.4205 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 3.2672 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 2.8827 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 0.6019 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 3.1756 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 2.2310 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 2.4394 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 2.5530 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 2.8334 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 2.1956 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -1.8616 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 -2.6996 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -0.6871 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.0265 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.0635 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 0.1902 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 0.3204 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 -1.4404 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 -0.5967 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 0.6940 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6441 1.3482 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2241 -2.8607 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -2.1894 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 1.4904 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 0.2148 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.9446 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 -2.1101 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -2.0114 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -1.3142 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 0.0009 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -0.0322 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 1.3279 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1946 0.0830 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 -0.5422 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6856 -0.3062 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5676 1.0605 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7097 -2.3797 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -2.2657 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1384 -2.1368 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END > 92128 > 0.8 > 3 4 6 2 1 5 > 4 1 -0.57 19 0.06 20 0.06 22 0.45 > 7 > 8 1 1 acceptor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 17 21 24 25 26 hydrophobe 5 2 3 7 10 13 rings 6 2 3 4 5 8 9 rings 6 4 5 6 11 12 14 rings 6 6 11 15 19 20 22 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 000167E000000003 > 90.6297 > 40.692 > 10 15 18060415842133762752 10050765 1 18122343468078344914 10076449 9 17458062677185142652 10299344 5 18187365424664866482 11135926 11 18410564072431009039 11315181 36 18113901567396207357 11524674 6 16773791507317931302 11578080 2 13541646157749709313 12166972 35 17676206909127715189 12236239 1 17894068506710057197 12516196 113 18342175570654517784 13288520 33 18409446994819014877 13685833 64 18409166627869799416 14251764 18 18334012796224478546 14849402 71 18269554021594180248 15131766 46 14115794801237073130 15183329 4 9511175300854143074 15301273 46 17632582634892754382 15419008 47 17703784813211577936 15461852 350 12540703629974173769 15716309 27 18201435891886811800 15849732 13 18130787871818990140 16087824 20 18338515219611870741 18335252 98 18341615898288780838 18608769 82 18412825806456187066 20105231 36 17703795813002319022 20554085 129 11530760458024944316 21150785 3 15502373443814466538 21267235 1 18409732876041794232 21781055 127 17344937219785080440 21792934 111 18343575261467539208 21792961 116 18187354403045620679 22224240 67 16415477160273198278 23402539 116 18272645775239164045 23522609 53 18191898731848865885 23559900 14 18266733760919464880 23576562 1 11531067207892298146 3004659 81 18114178662070862968 335352 9 18410570687376314365 3383291 50 18335419105809054250 350125 39 18411419544333257585 4325135 7 18260550018173850068 5104073 3 18200309914137925530 54039377 194 18260553355015701707 59682541 35 18343299297487049226 6138700 20 18408039610860159131 9953998 17 17203604908576651231 > 570.36 22.67 2.15 1.03 35.09 0.54 -0.41 -9.37 3.72 -1.43 0.22 0.01 -0.1 -0.02 > 1178.507 > 326.1 > 2 5 10 $$$$