@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442674 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 36.5219 0.4377 -2.2776 O.3 1 noname -0.2711 2 C1 37.0828 -0.8042 -2.3525 C.2 1 noname 0.0072 3 C2 37.2468 1.6398 -2.5525 C.3 1 noname 0.0784 4 C3 36.2748 -1.8882 -1.9695 C.2 1 noname -0.0059 5 C4 38.3988 -1.0492 -2.7895 C.2 1 noname -0.0194 6 C5 36.3518 2.7938 -2.3575 C.2 1 noname -0.0434 7 C6 36.7457 -3.2232 -2.0064 C.2 1 noname -0.0262 8 C7 38.8898 -2.3622 -2.8415 C.2 1 noname -0.0446 9 C8 35.7797 3.0319 -1.0904 C.2 1 noname -0.0497 10 C9 36.0507 3.6669 -3.4235 C.2 1 noname -0.0497 11 C10 35.9216 -4.3162 -1.6074 C.2 1 noname 0.0583 12 C11 38.0707 -3.4362 -2.4544 C.2 1 noname -0.0469 13 C12 34.9166 4.1240 -0.8924 C.2 1 noname -0.0585 14 C13 35.1887 4.7600 -3.2254 C.2 1 noname -0.0585 15 C14 34.6656 -4.3072 -1.0063 C.2 1 noname 0.0156 16 C15 36.1906 -5.6822 -1.7223 C.2 1 noname 0.0437 17 C16 34.6206 4.9880 -1.9603 C.2 1 noname -0.0611 18 N1 33.8715 -3.2781 -0.6283 N.2 1 noname -0.2394 19 N2 34.2725 -5.5802 -0.8043 N.3 1 noname -0.0877 20 N3 35.1715 -6.4082 -1.2273 N.2 1 noname -0.3036 21 C17 32.6674 -3.5140 -0.0442 C.2 1 noname 0.0624 22 C18 33.0844 -5.8841 -0.2262 C.2 1 noname -0.0461 23 N4 31.8794 -2.4830 0.3268 N.3 1 noname -0.1011 24 C19 32.2374 -4.8360 0.1758 C.2 1 noname -0.0224 25 C20 32.2493 -1.1269 0.1228 C.3 1 noname 0.0137 26 C21 31.1563 -0.1988 0.6648 C.3 1 noname 0.0054 27 N5 31.5423 1.1962 0.4499 N.3 1 noname -0.3291 28 H1 38.0948 1.7278 -1.8694 H 1 noname 0.0623 29 H2 37.6208 1.6138 -3.5785 H 1 noname 0.0623 30 H3 35.3247 -1.6812 -1.6644 H 1 noname 0.0656 31 H4 39.0018 -0.2771 -3.0735 H 1 noname 0.0650 32 H5 39.8428 -2.5382 -3.1604 H 1 noname 0.0623 33 H6 35.9877 2.4059 -0.3124 H 1 noname 0.0626 34 H7 36.4557 3.5070 -4.3455 H 1 noname 0.0626 35 H8 38.4607 -4.3782 -2.4994 H 1 noname 0.0629 36 H9 34.5046 4.2890 0.0256 H 1 noname 0.0622 37 H10 34.9726 5.3860 -4.0014 H 1 noname 0.0622 38 H11 37.0356 -6.0872 -2.1263 H 1 noname 0.0864 39 H12 33.9935 5.7801 -1.8183 H 1 noname 0.0622 40 H13 32.8084 -6.8561 -0.0831 H 1 noname 0.0815 41 H14 31.0273 -2.6759 0.7468 H 1 noname 0.1296 42 H15 31.3373 -5.0330 0.6138 H 1 noname 0.0670 43 H16 32.3823 -0.9379 -0.9441 H 1 noname 0.0445 44 H17 33.1863 -0.9178 0.6428 H 1 noname 0.0445 45 H18 31.0212 -0.3748 1.7329 H 1 noname 0.0438 46 H19 30.2172 -0.3948 0.1439 H 1 noname 0.0438 47 H20 30.8162 1.7743 0.8779 H 1 noname 0.1184 48 H21 32.3992 1.3522 0.9850 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 28 1 7 3 29 1 8 4 7 1 9 4 30 1 10 5 8 2 11 5 31 1 12 6 9 2 13 6 10 1 14 7 11 1 15 7 12 2 16 8 12 1 17 8 32 1 18 9 13 1 19 9 33 1 20 10 14 2 21 10 34 1 22 11 15 2 23 11 16 1 24 12 35 1 25 13 17 2 26 13 36 1 27 14 17 1 28 14 37 1 29 15 18 1 30 15 19 1 31 16 20 2 32 16 38 1 33 17 39 1 34 18 21 2 35 19 22 1 36 19 20 1 37 21 23 1 38 21 24 1 39 22 24 2 40 22 40 1 41 23 25 1 42 23 41 1 43 24 42 1 44 25 26 1 45 25 43 1 46 25 44 1 47 26 27 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1