53377426 -OEChem-04252400543D 46 48 0 0 0 0 0 0 0999 V2000 -0.9030 3.4113 -0.0701 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0178 -2.5550 0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -2.3276 -0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 -1.0641 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 -0.2726 0.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 0.9707 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 1.2872 -0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.2703 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 0.2423 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 1.7990 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 0.0351 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 1.9913 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -0.4789 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 1.4774 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 1.7113 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 3.1531 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 -0.1783 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -1.4861 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 -1.6627 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -0.0379 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -1.3149 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 0.8267 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -1.4463 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5818 0.6952 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 -0.4413 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 -2.9809 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4404 -2.6240 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -0.5425 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 2.9481 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -1.4398 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 2.0479 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 0.3133 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 3.9940 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -0.8318 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -1.6044 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 2.0552 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 -2.1042 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 1.7112 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 1.4745 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2760 -0.4794 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6744 -3.0580 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8458 -3.0685 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -3.8289 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7462 -3.5706 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7801 -2.6480 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 -1.8226 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 53377426 > 1 > 2 6 14 8 17 18 21 22 15 7 20 12 16 1 11 4 10 9 13 19 3 5 > 37 1 -0.08 10 0.17 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.44 16 -0.11 17 0.09 18 0.57 19 0.06 2 -0.36 20 0.54 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.57 7 -0.49 8 0.05 9 0.12 > 8 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 10 15 16 rings 6 17 21 22 23 24 25 rings 6 8 9 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 032E799200000002 > 79.4772 > 45.671 > 10411042 1 18410576180350023816 10740516 88 18337121115206597450 11135609 99 18412825794235917318 11273773 46 18408039598687439495 11409948 8 18272639162097532122 117089 54 17984709909813153030 11761917 87 18261969547910401499 11828532 37 18262246624128716594 12013929 94 18269273475448646114 12166972 35 17894351094220675508 12522641 68 11025804197253791216 12760667 363 18343297041980865629 13248334 5 18121500429859446324 13668630 136 18261108577789830633 13673619 4 18040433330701147773 13685833 64 18337109064081518617 14178184 131 18201434835167673967 14216079 64 18413669097535688110 14420673 8 18335702767419346883 14931854 50 17676481731173470082 15152005 304 18338812181265107358 15183329 4 15502369037225519545 15419008 91 18190436377104728900 15510794 2 18409443709184604359 15510800 12 18201447939328580734 15773216 30 18190468353916904716 18335252 98 18411417341706001440 18643901 69 18114745940807837708 20165401 70 18270679904389504519 2026 5 18411135849233527435 20281389 69 10375870779731561268 21033650 10 17023745589751657965 21130935 74 18198061585469964609 21267235 1 18411138030722641452 21304304 249 18413388731119748950 21365058 113 17531528788943147245 21682296 61 18409732902618459651 23559900 14 18338790247531148025 270888 7 9295287235911248416 2851757 41 18340775849704269302 3004659 81 17967811660916676716 3383291 50 18335419105977813851 3627633 1 18266741286119632628 4107672 100 17458901531828042037 439807 62 18409449146718754732 4461854 278 17489868233337509926 465052 167 18343023323746740292 5104073 3 17988636351676803752 54039377 194 18409452479539822462 54583773 228 18335426782007050476 5470011 282 17749114387900956974 5718773 13 18411136935115428458 59755656 215 18261108539552272194 6138700 20 18408603647893973739 636775 8 18339367371192767790 > 526.95 26.73 3.54 0.8 3.89 0.47 0.01 -31.22 0.47 1.38 0.27 -0.21 -0.04 2.65 > 1120.968 > 294.6 > 2 5 10 $$$$