@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441566 58 63 1 SMALL USER_CHARGES @ATOM 1 N1 10.0258 -2.7435 1.5924 N.2 1 noname -0.2513 2 C1 11.1978 -3.1235 1.0374 C.2 1 noname 0.0617 3 C2 9.3858 -3.5515 2.4774 C.2 1 noname 0.0064 4 N2 11.9778 -2.4674 0.1714 N.3 1 noname -0.0431 5 C3 11.7858 -4.3465 1.3404 C.2 1 noname -0.0018 6 C4 9.9228 -4.8105 2.8585 C.2 1 noname -0.0364 7 C5 13.0528 -3.2274 -0.0934 C.2 1 noname -0.1041 8 C6 12.9768 -4.4354 0.6115 C.2 1 noname -0.0138 9 C7 11.1547 -5.1935 2.2685 C.2 1 noname -0.0169 10 C8 9.2537 -5.6465 3.8035 C.2 1 noname -0.0389 11 C9 13.9308 -5.4864 0.5595 C.2 1 noname -0.0365 12 C10 7.8406 -5.6705 3.8916 C.2 1 noname -0.0436 13 C11 9.9787 -6.4785 4.6916 C.2 1 noname -0.0436 14 C12 15.3048 -5.2034 0.3385 C.2 1 noname 0.0074 15 C13 13.5507 -6.8444 0.6956 C.2 1 noname -0.0179 16 C14 7.1815 -6.4805 4.8307 C.2 1 noname -0.0480 17 C15 9.3216 -7.2895 5.6317 C.2 1 noname -0.0480 18 N3 16.2328 -6.1984 0.2756 N.2 1 noname -0.2518 19 C16 14.5367 -7.8374 0.6246 C.2 1 noname -0.0063 20 C17 7.9165 -7.2935 5.7117 C.2 1 noname -0.0462 21 C18 15.8657 -7.4913 0.4156 C.2 1 noname 0.0604 22 C19 14.4807 -9.2204 0.7177 C.2 1 noname -0.0326 23 C20 7.2144 -8.1254 6.7088 C.3 1 noname 0.0235 24 N4 16.6017 -8.6124 0.3847 N.3 1 noname -0.0424 25 C21 15.7897 -9.6714 0.5647 C.2 1 noname -0.1140 26 N5 6.4014 -7.3024 7.6329 N.3 1 noname -0.2965 27 C22 7.2523 -6.5363 8.5690 C.3 1 noname 0.0114 28 C23 5.4903 -8.1714 8.4039 C.3 1 noname 0.0114 29 C24 6.3773 -5.6863 9.5001 C.3 1 noname 0.0108 30 C25 4.6132 -7.3213 9.3350 C.3 1 noname 0.0108 31 N6 5.4632 -6.5553 10.2651 N.3 1 noname -0.3037 32 C26 4.6241 -5.7372 11.1572 C.3 1 noname -0.0132 33 H1 8.5087 -3.2194 2.8815 H 1 noname 0.0846 34 H2 11.7968 -1.5893 -0.1974 H 1 noname 0.1537 35 H3 13.8048 -2.9603 -0.7314 H 1 noname 0.0796 36 H4 11.5867 -6.0835 2.5125 H 1 noname 0.0637 37 H5 7.2715 -5.0994 3.2646 H 1 noname 0.0629 38 H6 10.9987 -6.4894 4.6747 H 1 noname 0.0629 39 H7 15.6228 -4.2393 0.2326 H 1 noname 0.0846 40 H8 12.5747 -7.1124 0.8216 H 1 noname 0.0637 41 H9 6.1615 -6.4744 4.8757 H 1 noname 0.0626 42 H10 9.8716 -7.8725 6.2637 H 1 noname 0.0626 43 H11 13.6496 -9.7934 0.8677 H 1 noname 0.0643 44 H12 6.5594 -8.8104 6.1658 H 1 noname 0.0481 45 H13 7.9234 -8.7244 7.2849 H 1 noname 0.0481 46 H14 17.5607 -8.6503 0.2507 H 1 noname 0.1537 47 H15 16.0856 -10.6474 0.5827 H 1 noname 0.0789 48 H16 7.9113 -5.8673 8.0150 H 1 noname 0.0444 49 H17 7.8613 -7.2163 9.1690 H 1 noname 0.0444 50 H18 6.0622 -8.8843 9.0000 H 1 noname 0.0444 51 H19 4.8402 -8.7193 7.7209 H 1 noname 0.0444 52 H20 7.0243 -5.1402 10.1881 H 1 noname 0.0443 53 H21 5.8092 -4.9702 8.9031 H 1 noname 0.0443 54 H22 3.9572 -7.9843 9.9011 H 1 noname 0.0443 55 H23 4.0032 -6.6443 8.7340 H 1 noname 0.0443 56 H24 3.9581 -6.3842 11.7303 H 1 noname 0.0394 57 H25 5.2571 -5.1841 11.8523 H 1 noname 0.0394 58 H26 4.0261 -5.0311 10.5782 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 33 1 7 4 7 1 8 4 34 1 9 5 8 1 10 5 9 2 11 6 10 1 12 6 9 1 13 7 8 2 14 7 35 1 15 8 11 1 16 9 36 1 17 10 12 2 18 10 13 1 19 11 14 2 20 11 15 1 21 12 16 1 22 12 37 1 23 13 17 2 24 13 38 1 25 14 18 1 26 14 39 1 27 15 19 2 28 15 40 1 29 16 20 2 30 16 41 1 31 17 20 1 32 17 42 1 33 18 21 2 34 19 22 1 35 19 21 1 36 20 23 1 37 21 24 1 38 22 25 2 39 22 43 1 40 23 26 1 41 23 44 1 42 23 45 1 43 24 25 1 44 24 46 1 45 25 47 1 46 26 27 1 47 26 28 1 48 27 29 1 49 27 48 1 50 27 49 1 51 28 30 1 52 28 50 1 53 28 51 1 54 29 31 1 55 29 52 1 56 29 53 1 57 30 31 1 58 30 54 1 59 30 55 1 60 31 32 1 61 32 56 1 62 32 57 1 63 32 58 1 @SUBSTRUCTURE 1 noname 1