60159137 -OEChem-05092401243D 61 64 0 1 0 0 0 0 0999 V2000 -7.0132 0.2914 1.4625 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.1019 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -1.1474 -2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -3.8743 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -0.1039 -0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 2.3254 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -2.8919 0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 1.7412 0.9544 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 0.2999 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6320 2.2727 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -1.6916 0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2650 -1.1039 -0.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0731 -1.9971 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -0.8515 2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -0.5254 1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5263 -0.3807 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.6095 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -2.8770 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -4.1878 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -1.5875 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 0.6840 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -0.7641 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -1.2406 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.4064 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -0.0578 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 0.7624 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1164 2.0441 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8848 3.0093 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3359 4.3535 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 1.4315 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5394 1.5210 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 2.4865 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4737 1.1453 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -0.9151 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -1.9069 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -2.8928 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -2.2089 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 0.0224 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -1.1310 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -1.4209 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 0.6191 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.1889 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 0.4652 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 1.5746 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 -4.0816 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -4.9151 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -4.5642 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -1.8881 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 2.3403 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 1.0409 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 1.6854 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5474 1.1113 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8201 2.4717 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8336 3.1711 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 2.5678 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -0.3504 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 5.0307 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 4.8218 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 4.2493 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4830 3.3761 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2198 0.7703 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 30 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 49 1 0 0 0 0 9 25 1 0 0 0 0 9 30 1 0 0 0 0 9 56 1 0 0 0 0 10 32 1 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 60159137 > 1 > 1 26 43 46 48 62 59 63 57 17 40 60 31 15 34 16 21 61 10 44 58 56 50 36 42 38 54 19 49 52 53 9 2 6 25 55 5 64 28 27 41 23 39 7 3 33 30 51 32 37 18 29 47 35 45 22 13 12 8 24 11 20 14 4 > 36 1 -0.08 10 -0.57 11 0.3 12 0.28 15 0.28 16 0.28 17 0.06 18 0.54 19 0.3 2 -0.56 20 0.09 21 0.57 22 0.08 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 0.3 3 -0.36 30 0.71 31 -0.05 32 0.08 33 0.23 4 -0.57 48 0.15 49 0.37 5 -0.57 50 0.15 51 0.15 56 0.37 6 -0.57 60 0.15 61 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 12 1 10 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 1 10 31 32 33 rings 6 2 11 12 13 14 15 rings 6 20 22 23 24 25 26 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F4A100000001 > 91.8576 > 60.9 > 10 15 18334013857519081873 10674148 151 16558744607867693784 10693767 8 9439108854029034396 10920273 25 18341905099163116840 10939801 23 18334857220923190504 11135609 201 18341328920994564897 11399510 152 16082190927951185992 11410812 94 14189587308274223498 11578080 2 18272934929317648566 1200032 147 17561083583618187071 12013929 112 12967134866292589697 12047536 79 17679011609335674865 12120059 9 13262940928386544449 12539765 74 18130794455893481870 12758862 65 12757156762200669148 13726171 33 18264202699086713792 13782708 43 10737549615456857724 14294032 229 18271804679115259019 14394314 77 18190178091453158196 14664723 55 18271536346701375688 14747281 78 18200889400670510942 14765038 42 18114176488980740220 14931854 50 13110966422199469197 15183329 4 13902190378446334099 15297060 5 18341325665588599072 15320295 40 11024113131590744040 15338160 23 18189051069841581386 15510800 12 12468641564918015121 16126227 98 18410572924336928440 16992610 120 18336276717105715380 16993427 108 8286207132363280116 18393751 57 18040432191854267298 18603816 31 13551482501337962929 19301676 85 10735881689976738380 19302320 297 18187080672850285232 1979834 28 18189905206404945807 2026 5 8214137448547133825 20505436 4 18059849550248185343 20691028 202 18339354292748637672 21033648 29 18408612465019143246 21344244 78 16298394517474377501 24771293 8 18412825790078191005 38570 142 17561079190146263627 3986486 107 17346318224265904584 4339292 15 10737276923778036216 4408954 87 16008750220840635536 50009960 94 15575576785388779257 5718773 13 8646774400033984872 57527293 21 18188194421777949587 58260988 587 18341898437769119062 6201320 82 18119541088314183548 9689198 14 18343587343120306568 9896288 288 18190741040831494890 > 633.7 24.29 4.28 1.88 5.87 0.74 0.11 -35.84 10.06 -4.21 -0.31 0.31 0.14 -2.08 > 1332.8 > 357 > 2 5 10 $$$$