71495446 -OEChem-04262400583D 73 74 0 1 0 0 0 0 0999 V2000 2.4118 -1.7032 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -0.0574 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 -2.5900 2.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 3.3620 -0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 0.2189 2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 1.1631 0.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.1577 0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -1.7100 -0.4765 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5921 -2.4499 -0.9949 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3294 -3.1471 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 -3.9233 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -4.0091 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -0.7927 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -2.3164 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -2.5908 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.4550 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -1.3412 1.6511 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0469 -4.7606 -2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 0.6522 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 -1.3448 1.7808 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2481 -3.1070 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 1.6054 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 3.0094 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 0.5908 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 3.9788 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 0.0934 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 4.4318 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 1.8484 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 3.7692 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 2.5312 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 0.0044 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 5.7202 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 0.5875 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 1.3190 -2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 1.9063 -3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 2.6645 -3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -1.3306 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -1.9829 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -3.5412 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3915 -3.1724 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -4.4345 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -4.4535 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -1.0328 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 -0.9440 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -1.9768 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -2.2798 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -3.4260 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 -1.4913 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 -4.7915 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -5.3619 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 0.9033 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -0.5426 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -2.4499 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -3.1847 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -4.1041 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 1.3810 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -1.9888 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 -2.6106 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 4.8262 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 3.5275 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 2.1802 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 4.1785 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 2.1465 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -0.5824 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 6.0026 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 5.6312 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 6.5379 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4854 0.4955 -3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 1.3885 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 1.8538 -4.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 3.6986 -3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 2.6822 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 2.2084 -3.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 71495446 > 1 > 1 81 31 41 43 73 45 82 18 16 46 79 5 75 51 27 26 37 49 40 53 67 66 60 44 77 58 74 17 42 34 61 48 14 83 59 20 70 28 30 80 25 52 9 78 76 15 65 63 23 69 12 8 24 62 68 36 50 19 35 10 56 6 47 38 64 33 55 3 72 32 22 21 11 54 57 71 13 39 4 29 2 7 > 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 > 6.6 > 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 36 > 4 > 0 > 6 > 0 > 0 > 1 > 145 > 0442EF1600000001 > 64.7036 > 45.718 > 10258939 38 17610902674764555107 10556698 54 17610021648544879645 11093857 51 18057605563422284704 11227688 84 18056767529646660796 11285246 1 17762888875614605236 11477941 20 17841158753610591686 12788726 201 17473263172215455729 1361 2 18343017809261692936 13642711 20 18190440715121112503 14117953 113 18341897424514981208 15419008 47 18115323171733395847 15629462 23 17332800548819763310 20764821 26 18124860511538872916 21857420 4 16099600405728244925 23559900 14 18340779152143535194 25019877 29 17547022183341222223 3298306 158 18194402418518999081 3882209 13 18049705336138175962 4015057 19 18339922619578717683 4435113 14 18187365445702093501 463206 1 17693930796519040500 > 700.67 11.1 7.62 2.76 6.12 5.07 1.66 -3.13 3.84 -10.98 1.37 3.6 -0.14 5.38 > 1423.353 > 401.7 > 2 5 10 $$$$