51744993 -OEChem-04252406123D 65 67 0 1 0 0 0 0 0999 V2000 0.6301 -1.1068 -2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 0.8217 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.9445 -1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 1.3254 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 0.8518 -1.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -2.4163 -0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.3322 -0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5433 -0.9447 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 0.9009 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -1.3103 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -0.5251 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 -1.9436 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.9040 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -3.4647 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -1.1042 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -3.1882 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 -2.1033 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 1.5703 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -2.5229 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 0.5434 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 1.7536 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0722 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 -2.7230 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 2.8273 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 1.1622 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 2.2013 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 -2.8567 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 2.8526 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 1.6093 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 1.0183 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 2.0573 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 1.4658 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 1.8047 2.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -0.1158 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 1.5372 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -0.0669 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -2.2935 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -2.4864 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -3.5819 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -4.3938 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 -0.7819 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -2.2627 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -4.0001 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -3.2996 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 0.1839 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 1.4455 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 0.8442 3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 -3.9828 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -2.2345 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7354 -3.1197 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -1.9854 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -3.5417 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 3.6281 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 0.8173 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 2.6677 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 -3.6960 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 -2.7690 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 -1.9404 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 3.6737 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 1.1512 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 0.5578 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 2.4271 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 2.8876 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 1.2560 3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 1.6123 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 51744993 > 1.2 > 1 85 16 52 8 17 42 46 29 31 86 77 51 37 79 39 2 34 72 81 38 88 21 33 40 90 53 66 55 61 14 19 7 57 11 56 84 44 22 69 94 4 41 6 27 25 83 12 76 80 50 65 3 70 92 59 75 5 23 64 62 58 73 63 89 36 45 54 87 60 20 30 71 67 35 26 78 43 32 93 68 9 49 91 48 18 13 74 10 15 28 47 24 82 > 41 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.14 18 -0.04 19 -0.15 2 -0.28 20 0.14 21 0.09 23 0.14 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 37 0.15 38 0.37 4 -0.36 41 0.15 44 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.5 8 -0.14 9 0.48 > 12 > 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 18 24 28 29 rings 6 21 25 26 30 31 32 rings 6 8 11 12 15 17 19 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031590E100000001 > 88.7566 > 45.672 > 1100329 8 17119175326241025152 11115154 58 13336115712428821527 11578080 2 18268449983059506073 11763715 3 15502372361213696166 12035758 1 18046925783395587723 12422481 6 18338496583621380986 12608794 3 17764607425105149793 12788726 201 17898866896229973993 13140716 1 18335705975037406110 13583140 156 17988641938505933264 14178342 30 18335703866398348429 19301679 30 18116164427415773451 20600515 1 17977402541847419046 20764821 26 17968674730083432974 21033648 29 18130784624555390640 23559900 14 18262811656998202398 404807 14 17122271568502296255 460360 51 18338808835621545222 469060 322 18054498373347671695 563151 74 17916848176351826712 56638632 10 17630600347986915800 57527585 103 17313395577670488483 9981440 41 18272074007686566801 > 645.69 10.46 4.6 2.16 3.93 2.17 -0.66 0.49 -5.86 1.18 0.33 0.59 -0.34 3.2 > 1372.308 > 361.1 > 2 5 10 $$$$