@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3441 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.6170 -2.2927 -2.4692 O.2 1 noname -0.2730 2 C1 2.5990 -1.7256 -2.0171 C.2 1 noname 0.0456 3 N1 2.7099 -0.3945 -1.8001 N.3 1 noname -0.1061 4 N2 1.4679 -2.4316 -1.7791 N.3 1 noname -0.0539 5 C2 1.7558 0.4545 -1.3300 C.2 1 noname 0.0586 6 C3 1.2928 -3.8266 -2.0111 C.3 1 noname 0.0182 7 N3 0.5148 0.0135 -0.9950 N.2 1 noname -0.1833 8 C4 2.0518 1.8325 -1.1870 C.2 1 noname 0.0262 9 C5 2.2608 -4.6695 -1.1590 C.3 1 noname -0.0469 10 C6 -0.1472 -4.1655 -1.5870 C.3 1 noname -0.0469 11 C7 1.4528 -4.1736 -3.5041 C.3 1 noname -0.0469 12 C8 -0.4712 0.8166 -0.5299 C.2 1 noname 0.0546 13 C9 3.3278 2.3586 -1.5069 C.2 1 noname -0.0536 14 C10 1.0447 2.6996 -0.7119 C.2 1 noname -0.0018 15 N4 -1.6813 0.2986 -0.2159 N.2 1 noname -0.1957 16 C11 -0.2232 2.1967 -0.3789 C.2 1 noname 0.0026 17 C12 4.2737 2.6006 -0.4689 C.2 1 noname -0.0531 18 C13 3.6657 2.6277 -2.8639 C.2 1 noname -0.0531 19 C14 -2.6784 1.0866 0.2481 C.2 1 noname 0.0966 20 C15 -1.2783 2.9887 0.1021 C.2 1 noname 0.0299 21 C16 5.5487 3.1207 -0.7978 C.2 1 noname -0.0695 22 C17 3.9847 2.3137 0.9581 C.3 1 noname 0.0009 23 C18 4.9507 3.1367 -3.1729 C.2 1 noname -0.0695 24 C19 2.7166 2.4007 -3.9829 C.3 1 noname 0.0009 25 N5 -2.4694 2.4157 0.4011 N.2 1 noname -0.2281 26 N6 -3.8654 0.5567 0.5541 N.3 1 noname -0.0781 27 C20 5.8687 3.3787 -2.1398 C.2 1 noname -0.0669 28 C21 6.5968 3.4137 0.2011 C.3 1 noname -0.0032 29 C22 5.4047 3.4398 -4.5459 C.3 1 noname -0.0032 30 H1 3.5719 -0.0045 -2.0140 H 1 noname 0.1400 31 H2 0.7078 -1.9455 -1.4250 H 1 noname 0.1329 32 H3 2.0188 -5.7275 -1.2649 H 1 noname 0.0249 33 H4 3.2888 -4.5135 -1.4840 H 1 noname 0.0249 34 H5 2.1718 -4.3875 -0.1099 H 1 noname 0.0249 35 H6 -0.3402 -5.2275 -1.7440 H 1 noname 0.0249 36 H7 -0.2882 -3.9315 -0.5319 H 1 noname 0.0249 37 H8 -0.8552 -3.5845 -2.1790 H 1 noname 0.0249 38 H9 1.1938 -5.2196 -3.6700 H 1 noname 0.0249 39 H10 0.7938 -3.5445 -4.1030 H 1 noname 0.0249 40 H11 2.4828 -4.0145 -3.8230 H 1 noname 0.0249 41 H12 1.2377 3.6977 -0.6039 H 1 noname 0.0638 42 H13 -1.1563 3.9948 0.2291 H 1 noname 0.0848 43 H14 2.9986 1.8847 1.1251 H 1 noname 0.0280 44 H15 4.0486 3.2387 1.5322 H 1 noname 0.0280 45 H16 4.7196 1.6037 1.3412 H 1 noname 0.0280 46 H17 2.5586 3.3368 -4.5199 H 1 noname 0.0280 47 H18 3.1356 1.6617 -4.6679 H 1 noname 0.0280 48 H19 1.7416 2.0407 -3.6588 H 1 noname 0.0280 49 H20 -4.5765 1.1257 0.8872 H 1 noname 0.1273 50 H21 -4.0125 -0.3942 0.4442 H 1 noname 0.1273 51 H22 6.7917 3.7508 -2.3698 H 1 noname 0.0628 52 H23 6.2777 3.2027 1.2202 H 1 noname 0.0280 53 H24 7.4797 2.8097 -0.0117 H 1 noname 0.0280 54 H25 6.8687 4.4688 0.1432 H 1 noname 0.0280 55 H26 4.6496 3.2208 -5.2978 H 1 noname 0.0280 56 H27 5.6606 4.4978 -4.6178 H 1 noname 0.0280 57 H28 6.2916 2.8458 -4.7728 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 8 14 2 16 9 32 1 17 9 33 1 18 9 34 1 19 10 35 1 20 10 36 1 21 10 37 1 22 11 38 1 23 11 39 1 24 11 40 1 25 12 15 2 26 12 16 1 27 13 17 2 28 13 18 1 29 14 16 1 30 14 41 1 31 15 19 1 32 16 20 2 33 17 21 1 34 17 22 1 35 18 23 2 36 18 24 1 37 19 25 2 38 19 26 1 39 20 25 1 40 20 42 1 41 21 27 2 42 21 28 1 43 22 43 1 44 22 44 1 45 22 45 1 46 23 29 1 47 23 27 1 48 24 46 1 49 24 47 1 50 24 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1