@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3675 52 54 1 SMALL USER_CHARGES @ATOM 1 N1 -1.6811 6.5585 1.9467 N.2 1 noname -0.2177 2 C1 -1.0341 5.3645 1.9997 C.2 1 noname 0.0584 3 C2 -2.8222 6.7425 1.2447 C.2 1 noname 0.0594 4 N2 0.1188 5.2215 2.7098 N.3 1 noname 0.0073 5 C3 -1.5712 4.2705 1.2887 C.2 1 noname 0.0037 6 N3 -3.3522 5.7045 0.5607 N.2 1 noname -0.2357 7 C4 0.7478 6.1846 3.4319 C.2 1 noname -0.0335 8 C5 -2.7663 4.4836 0.5607 C.2 1 noname 0.0254 9 C6 -0.9962 2.9855 1.2568 C.2 1 noname 0.0261 10 C7 0.0688 7.0387 4.3270 C.2 1 noname -0.0634 11 C8 2.1468 6.2886 3.3119 C.2 1 noname -0.0668 12 C9 -3.3543 3.4365 -0.1672 C.2 1 noname 0.0102 13 N4 -1.5913 1.9985 0.5428 N.2 1 noname -0.2559 14 C10 0.7708 8.0058 5.0730 C.2 1 noname -0.0605 15 C11 2.8548 7.2507 4.0530 C.2 1 noname -0.0650 16 C12 -2.7374 2.1755 -0.1631 C.2 1 noname 0.0391 17 C13 2.1678 8.1078 4.9281 C.2 1 noname -0.0879 18 C14 0.0367 8.8889 5.9932 C.3 1 noname -0.0017 19 N5 -3.2914 1.1595 -0.8571 N.3 1 noname -0.1070 20 C15 -2.7234 -0.1404 -0.8991 C.3 1 noname 0.0014 21 C16 -3.6015 -1.0574 -1.7600 C.3 1 noname -0.0390 22 C17 -3.0005 -2.4694 -1.8190 C.3 1 noname -0.0392 23 C18 -3.8926 -3.4014 -2.6550 C.3 1 noname -0.0023 24 N6 -3.4297 -4.8035 -2.5850 N.3 1 noname -0.3093 25 C19 -2.1586 -4.9894 -3.3129 C.3 1 noname -0.0136 26 C20 -4.4538 -5.6895 -3.1689 C.3 1 noname -0.0136 27 H1 -3.2772 7.6556 1.2317 H 1 noname 0.1062 28 H2 0.5618 4.3616 2.6599 H 1 noname 0.1357 29 H3 -0.1352 2.7825 1.7658 H 1 noname 0.0848 30 H4 -0.9422 6.9547 4.4400 H 1 noname 0.0642 31 H5 2.6538 5.6677 2.6809 H 1 noname 0.0639 32 H6 -4.2164 3.5906 -0.6911 H 1 noname 0.0679 33 H7 3.8669 7.3257 3.9551 H 1 noname 0.0623 34 H8 2.6888 8.8049 5.4621 H 1 noname 0.0625 35 H9 0.7117 9.5799 6.5002 H 1 noname 0.0279 36 H10 -0.7013 9.4659 5.4342 H 1 noname 0.0279 37 H11 -0.4763 8.2869 6.7452 H 1 noname 0.0279 38 H12 -4.1125 1.3236 -1.3461 H 1 noname 0.1296 39 H13 -1.7215 -0.0914 -1.3301 H 1 noname 0.0432 40 H14 -2.6615 -0.5474 0.1119 H 1 noname 0.0432 41 H15 -4.6026 -1.1084 -1.3280 H 1 noname 0.0280 42 H16 -3.6676 -0.6513 -2.7710 H 1 noname 0.0280 43 H17 -2.0075 -2.4104 -2.2650 H 1 noname 0.0280 44 H18 -2.9166 -2.8694 -0.8069 H 1 noname 0.0280 45 H19 -4.9057 -3.3434 -2.2529 H 1 noname 0.0430 46 H20 -3.9087 -3.0584 -3.6910 H 1 noname 0.0430 47 H21 -1.8757 -6.0424 -3.2949 H 1 noname 0.0394 48 H22 -2.2627 -4.6663 -4.3500 H 1 noname 0.0394 49 H23 -1.3657 -4.4163 -2.8359 H 1 noname 0.0394 50 H24 -4.1248 -6.7275 -3.1029 H 1 noname 0.0394 51 H25 -5.3878 -5.5864 -2.6149 H 1 noname 0.0394 52 H26 -4.6278 -5.4344 -4.2149 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 27 1 7 4 7 1 8 4 28 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 2 13 7 11 1 14 8 12 2 15 9 13 1 16 9 29 1 17 10 14 1 18 10 30 1 19 11 15 2 20 11 31 1 21 12 16 1 22 12 32 1 23 13 16 2 24 14 17 2 25 14 18 1 26 15 17 1 27 15 33 1 28 16 19 1 29 17 34 1 30 18 35 1 31 18 36 1 32 18 37 1 33 19 20 1 34 19 38 1 35 20 21 1 36 20 39 1 37 20 40 1 38 21 22 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 43 1 43 22 44 1 44 23 24 1 45 23 45 1 46 23 46 1 47 24 25 1 48 24 26 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @SUBSTRUCTURE 1 noname 1