67655504 -OEChem-04202402203D 55 56 0 0 0 0 0 0 0999 V2000 7.2323 1.3642 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 -0.7703 0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 -0.0396 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 0.5167 -1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9781 0.4821 1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3006 1.4811 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 0.4784 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.9665 -0.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.6285 0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 1.2936 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2475 0.1468 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7600 1.0562 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2539 2.6268 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 0.2461 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -0.3987 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -0.7928 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 0.0628 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -0.7309 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 -0.3589 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -2.0658 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 -1.4436 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 0.2140 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 -0.2662 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -1.2112 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 0.4464 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -2.4322 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9501 -0.2364 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1340 0.6843 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1580 1.2921 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9823 0.9501 2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3401 0.2403 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9035 0.1547 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -0.8493 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7849 1.2681 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5552 0.0318 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0859 1.7115 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3263 2.6504 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1145 2.8219 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7733 3.4564 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 1.3937 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 1.0637 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -1.6404 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -2.7969 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -2.1870 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.8044 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 -1.8056 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 1.1836 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -3.4173 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3053 -1.2719 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4597 0.0232 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8744 2.3501 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7416 1.0963 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2584 -0.1095 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4054 1.1236 3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8941 1.5526 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 9 15 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 26 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 67655504 > 1 > 1 46 58 63 24 54 52 59 47 39 25 4 50 26 14 18 53 11 22 55 27 56 51 30 61 23 33 40 16 36 31 9 34 57 49 60 44 13 28 32 48 17 37 7 41 62 10 5 29 64 38 20 6 12 43 21 45 15 3 8 42 35 19 2 > 35 1 -0.43 10 0.28 14 0.78 15 0.43 16 0.09 17 -0.15 18 0.12 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.16 27 0.34 28 0.66 29 0.28 3 -0.36 4 -0.57 40 0.37 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.43 6 -0.57 7 -0.55 8 -0.55 9 -0.62 > 12 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 4 10 11 12 13 hydrophobe 6 18 21 22 23 24 25 rings 6 9 15 16 17 20 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0408575000000001 > 90.0007 > 45.679 > 10 15 17749104496132305290 10533779 47 17603858963291090146 106641 1 17095523997918887853 10670039 82 14117526436633520323 11181472 205 16988290759519322163 11409948 41 9295022240798626560 11534866 41 15140676973676478120 11638347 137 15574705877690208560 12089408 11 17989481914298313591 12498461 61 14201399413136622073 12592606 108 9439405739601461252 13383665 225 16343158947683234785 14117953 113 14333405645232199361 14251764 46 18411699889437819695 14428016 248 17989209248515655401 14617042 71 18410857689659969284 150020 25 12823289101198147727 15183329 4 13038914352365157670 15198563 99 12967138173349135139 15247644 1 12973607738242242009 15392192 104 14996283614002076154 15461852 350 17774998050395025247 155225 1 18060701697265316241 15690457 1 11963388548546143504 15706992 2 18412834598327900021 16728433 110 11386374754795123591 16728433 281 15409790068447313235 1754911 235 13614519650198966985 1818759 1 11963387427797186344 19302320 297 17822012047303443564 19315958 150 18409169883339705571 2026 5 8502111664042937128 20505436 4 18131061641119015942 21095123 145 17203324551520734719 21102433 48 12901546866901544049 21344244 246 8934737607909293804 21360443 89 16226054427523429969 21895431 317 10881667023746768320 22224240 67 17968370230610137034 23576562 1 15697135495940466377 24771293 8 18335416881416349743 3178227 256 18113334233056584972 335352 9 10879991385199618292 3711267 37 18272661146827786209 4149490 64 14707222049081120997 4353968 344 8574438608892010603 54039377 194 8142088662811026051 5758199 1 18408036330249112126 59521099 67 8430305836239817838 59682541 35 17603586335060661425 59848396 5 12035727652290572537 6081469 158 13183020713512950571 6201320 82 15409788969505482233 636775 8 13829840358568338613 9663363 56 11743838054897834790 9953998 17 17967812777797999787 9962374 69 12757158999619764795 > 567.23 39.02 1.86 1.35 24.86 0.07 0.26 -28.47 16.21 -2.5 0.43 2.07 -0.39 -1.09 > 1186.523 > 319.4 > 2 5 10 $$$$