42600951 -OEChem-04232410293D 66 70 0 1 0 0 0 0 0999 V2000 4.6798 -4.7894 -0.0745 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.0617 -0.5157 1.4629 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 1.7962 2.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 1.5687 0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 1.3184 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 -2.1203 -1.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 0.0596 -1.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5354 1.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -0.5021 -0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3324 -0.8334 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5554 2.0471 -0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7356 1.4891 -1.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2519 0.1107 -1.6825 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2865 2.0803 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 1.7634 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 0.8352 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 1.4520 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.9983 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -1.0868 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 3.2390 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 1.3714 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -1.2643 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 4.2968 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 3.8853 -2.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -1.4866 -2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -1.7908 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 2.4423 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 1.5213 3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 -0.0208 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -2.5903 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -2.8946 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -0.6300 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -2.6435 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 -3.2943 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4343 -1.3748 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 -3.3881 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 -2.7538 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 3.1292 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 2.1681 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 0.1582 -2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 2.4436 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 1.3821 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 2.8715 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 4.6554 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 3.9507 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 5.1728 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 4.3124 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 4.6894 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 3.1506 -3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 -0.9439 -3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -1.4848 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 2.3157 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 3.4467 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 2.4147 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 0.7243 3.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 2.5138 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 1.4227 4.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 -0.8029 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -0.1942 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -0.1672 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -2.8881 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -3.4263 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 0.4375 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -3.1709 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 -4.4608 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 -3.3485 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 42600951 > 0.8 > 1 10 11 4 6 2 7 3 9 8 12 5 > 38 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.11 21 0.3 22 0.12 25 -0.15 26 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 0.11 36 -0.15 37 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.66 8 -0.42 9 -0.24 > 5.6 > 13 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 20 23 24 hydrophobe 4 21 27 28 29 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 25 26 30 31 34 rings 6 22 32 33 35 36 37 rings > 37 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 028A09F700000001 > 141.0543 > 66.674 > 10006869 2 16702313334306534225 10165383 225 17986684855681067948 11135609 12 18260266339166857454 11578080 2 18337672993171874460 12058002 1 16300956495790045692 12128747 34 17845671256836782081 12156800 1 17752189609357943579 12293681 25 18263905718634103421 12422481 6 18270105937322301035 12549972 3 18197198270572486120 12788726 201 17821444681844111933 12977781 61 18265313050135440334 12988421 55 17342343584125602976 13140716 1 18198914612412572557 13383661 66 14784110892974435826 133893 2 16987408998327897944 13540713 4 18337659807231560708 13636023 51 18341902913076665791 13692114 37 17827061924174879901 13965767 371 17988925625601759111 14020679 6 17482556282927228153 14725015 67 18263086526806724811 15420108 30 17345748749829841430 15448158 6 18192161403764761863 15475509 84 17844825705970720811 15664445 248 17970360427538130149 15775530 1 18269258110762304676 1813 80 18042126625757363845 20739085 24 17902797697390971933 20775530 9 18339932532099875974 21033648 29 17916595387598673515 21421861 104 18113900498002130803 22182313 1 18339346483875302797 22223350 30 17829881045284360883 23419403 2 18129655305495481260 23523788 1 18263065747638656346 23559900 14 18338529624493772999 244849 19 18269255890374878397 25222932 49 16881604286892725499 25223398 141 17753061501332284565 3380486 145 17987210340017237293 3411729 13 17775010145080627866 35225 105 16906316893638595290 5104073 3 17915764109870215107 5265222 85 18197199547349138736 613672 6 18188203334156218191 70251023 43 17968681361697522093 7288768 16 16410389913165886344 9981440 41 17409592918978163368 > 734.91 10.8 5.54 2.71 11.46 1.1 1.21 10.01 4.71 -0.91 -1.33 -1.83 -2.21 5.2 > 1589.016 > 415.4 > 2 5 10 $$$$