666531 -OEChem-05102418263D 51 54 0 1 0 0 0 0 0999 V2000 1.8243 1.3976 -1.1434 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -1.1229 2.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -1.6087 -1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 0.0444 1.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.4425 0.3612 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9894 3.6566 -1.7064 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 1.5626 1.0615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0796 0.9687 2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 1.0568 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -0.9728 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 1.7844 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 -0.1555 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.7652 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 -0.0207 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 -1.4667 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 1.3473 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -0.5391 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -0.6914 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 -1.4727 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 0.6170 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -1.2694 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 -0.9296 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 2.8198 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4584 -2.7246 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 -1.8652 -2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 0.1207 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 0.1057 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -0.9649 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 2.5541 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 0.6072 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 1.7386 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -1.4109 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -1.7782 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 0.3181 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -0.8315 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -2.3703 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -1.7637 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 2.3651 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -1.0164 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0468 -0.8419 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1601 1.0828 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 -2.2861 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 -3.4581 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3707 -3.2133 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 -2.4582 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 -0.9805 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -2.3483 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 -2.5613 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 0.8196 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1626 0.7897 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6918 -1.3800 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 23 3 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 23 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 666531 > 0.8 > 1 86 36 69 18 84 49 83 52 51 48 17 24 21 26 33 5 55 12 80 35 54 73 46 82 47 20 70 16 56 71 45 79 32 57 28 62 63 68 31 34 43 76 75 65 67 77 81 41 53 61 15 11 19 29 8 72 78 44 23 42 64 13 85 27 10 50 3 59 6 4 40 25 22 2 74 9 38 60 66 7 37 39 58 14 30 > 33 1 -0.33 10 0.57 11 -0.07 12 0.57 13 -0.14 14 0.5 15 0.45 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.04 23 0.49 26 -0.15 27 -0.15 28 -0.01 3 -0.28 38 0.15 39 0.15 4 -0.47 41 0.15 42 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.56 7 0.28 8 0.06 9 0.21 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 acceptor 3 19 24 25 hydrophobe 5 3 22 26 27 28 rings 6 1 4 5 9 10 14 rings 6 13 16 17 18 20 21 rings 6 4 7 8 9 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000A2BA300000001 > 69.1136 > 45.689 > 10366900 7 18186811253751368104 11135609 201 13262948557013411565 11497681 19 18271810086679265990 117089 54 18053100907318784647 12166972 35 18272653480152257416 12236239 1 18411421679010715786 12633257 1 15123221195851157535 12788726 201 17822289025053801592 13009979 54 18343025519261031561 13257819 101 13479125796438552835 13631057 29 17989205932273511890 13673619 4 17561079224220970763 13690498 29 18272363175250215877 13782708 43 17917423203495074374 13911987 19 17095243609516292339 13947920 24 14851879236412779719 14251764 30 17418369211947630255 14556957 393 17749683908437144524 14767858 380 17821447954318618970 14955137 171 14764337258896848690 15183329 4 17603585235802338758 15238133 3 8934993802723915442 15461852 350 18410016503947035894 17349148 13 17530973458340355052 17492 54 17530958086140804227 18335252 98 17489869358829371570 18769570 83 11458429033276398542 19438510 23 11747204716082745221 21223535 225 16370998560481067477 21267235 1 18341334474540460907 21344244 246 18044380667080144069 21781051 124 15769786775598683156 22122407 14 11963978973896364654 22224240 67 10592046856122009093 23402539 116 17894638015358192296 23559900 14 17988915678267643312 2838139 119 13262401080872790687 3004659 81 18408599284033062699 3009799 131 16950282914632193740 4353968 344 17969213435901380414 465052 167 16200430291067138234 484989 97 17096945761486592299 497634 4 17988087677851652504 54039377 194 18340493361120174679 563151 97 16951686883258677380 57527295 17 17168128024278640353 57527452 28 17703796946040650823 999808 66 15338840841916839446 > 553.39 17.63 2.62 1.92 14.34 1.04 0.6 -14.21 -7.97 -2.99 -1.26 -0.65 0.1 -0.98 > 1182.376 > 308.4 > 2 5 10 $$$$