@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3676 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -7.6514 -3.2869 -3.6427 O.3 1 noname -0.3786 2 C1 -7.4845 -3.5249 -2.2487 C.3 1 noname 0.0595 3 C2 -6.4425 -3.1189 -4.3767 C.3 1 noname 0.0595 4 C3 -6.6715 -2.3788 -1.6306 C.3 1 noname 0.0219 5 C4 -5.6245 -1.9718 -3.7666 C.3 1 noname 0.0219 6 N1 -5.3775 -2.2288 -2.3306 N.3 1 noname -0.2986 7 C5 -4.6245 -1.1227 -1.7035 C.3 1 noname -0.0004 8 C6 -3.2065 -0.9627 -2.2845 C.3 1 noname -0.0273 9 C7 -2.3606 -0.0026 -1.4324 C.3 1 noname 0.0026 10 N2 -3.0396 1.2343 -1.2774 N.3 1 noname -0.1070 11 C8 -2.5676 2.2524 -0.5313 C.2 1 noname 0.0391 12 N3 -1.3576 2.1855 0.0826 N.2 1 noname -0.2559 13 C9 -3.3557 3.4025 -0.3753 C.2 1 noname 0.0102 14 C10 -0.8577 3.1875 0.8497 C.2 1 noname 0.0261 15 C11 -2.8757 4.4535 0.4207 C.2 1 noname 0.0254 16 C12 -1.6097 4.3626 1.0467 C.2 1 noname 0.0037 17 N4 -3.6408 5.5586 0.5887 N.2 1 noname -0.2357 18 C13 -1.1898 5.4577 1.8328 C.2 1 noname 0.0584 19 C14 -3.2248 6.5957 1.3488 C.2 1 noname 0.0594 20 N5 -2.0158 6.5307 1.9508 N.2 1 noname -0.2177 21 N6 0.0261 5.4417 2.4478 N.3 1 noname 0.0073 22 C15 0.5461 6.4158 3.2399 C.2 1 noname -0.0335 23 C16 1.9051 6.7468 3.0759 C.2 1 noname -0.0634 24 C17 -0.1999 7.0658 4.2459 C.2 1 noname -0.0668 25 C18 2.5120 7.7319 3.8800 C.2 1 noname -0.0605 26 C19 0.3970 8.0489 5.0530 C.2 1 noname -0.0650 27 C20 1.7480 8.3819 4.8690 C.2 1 noname -0.0879 28 C21 3.9290 8.0679 3.6750 C.3 1 noname -0.0017 29 H1 -6.9605 -4.4689 -2.0966 H 1 noname 0.0579 30 H2 -8.4635 -3.5779 -1.7706 H 1 noname 0.0579 31 H3 -6.6765 -2.8868 -5.4157 H 1 noname 0.0579 32 H4 -5.8595 -4.0408 -4.3387 H 1 noname 0.0579 33 H5 -6.4995 -2.6018 -0.5765 H 1 noname 0.0454 34 H6 -7.2485 -1.4547 -1.7075 H 1 noname 0.0454 35 H7 -6.1715 -1.0357 -3.8916 H 1 noname 0.0454 36 H8 -4.6795 -1.9078 -4.3046 H 1 noname 0.0454 37 H9 -4.5306 -1.3247 -0.6355 H 1 noname 0.0431 38 H10 -5.1726 -0.1887 -1.8325 H 1 noname 0.0431 39 H11 -3.2676 -0.5697 -3.2985 H 1 noname 0.0293 40 H12 -2.7165 -1.9367 -2.3095 H 1 noname 0.0293 41 H13 -1.4016 0.1613 -1.9254 H 1 noname 0.0433 42 H14 -2.1876 -0.4536 -0.4534 H 1 noname 0.0433 43 H15 -3.9037 1.3414 -1.7043 H 1 noname 0.1296 44 H16 -4.2708 3.4715 -0.8253 H 1 noname 0.0679 45 H17 0.0592 3.0736 1.2808 H 1 noname 0.0848 46 H18 -3.8159 7.4197 1.4638 H 1 noname 0.1062 47 H19 0.5951 4.6767 2.2719 H 1 noname 0.1357 48 H20 2.4571 6.2719 2.3599 H 1 noname 0.0642 49 H21 -1.1799 6.8238 4.3970 H 1 noname 0.0639 50 H22 -0.1510 8.5179 5.7751 H 1 noname 0.0623 51 H23 2.1750 9.0970 5.4591 H 1 noname 0.0625 52 H24 4.2540 8.8470 4.3671 H 1 noname 0.0279 53 H25 4.5430 7.1809 3.8350 H 1 noname 0.0279 54 H26 4.0760 8.4229 2.6540 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 29 1 5 2 30 1 6 3 5 1 7 3 31 1 8 3 32 1 9 4 6 1 10 4 33 1 11 4 34 1 12 5 6 1 13 5 35 1 14 5 36 1 15 6 7 1 16 7 8 1 17 7 37 1 18 7 38 1 19 8 9 1 20 8 39 1 21 8 40 1 22 9 10 1 23 9 41 1 24 9 42 1 25 10 11 1 26 10 43 1 27 11 12 1 28 11 13 2 29 12 14 2 30 13 15 1 31 13 44 1 32 14 16 1 33 14 45 1 34 15 17 2 35 15 16 1 36 16 18 2 37 17 19 1 38 18 20 1 39 18 21 1 40 19 20 2 41 19 46 1 42 21 22 1 43 21 47 1 44 22 23 2 45 22 24 1 46 23 25 1 47 23 48 1 48 24 26 2 49 24 49 1 50 25 27 2 51 25 28 1 52 26 27 1 53 26 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1