@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442143 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 9.7395 -4.4596 -2.0497 S.3 1 noname -0.1738 2 C1 8.6024 -4.2895 -0.7436 C.2 1 noname 0.1041 3 C2 10.8415 -3.5975 -1.0586 C.2 1 noname 0.0328 4 N1 9.0344 -3.6074 0.3294 N.2 1 noname -0.2127 5 N2 7.3413 -4.7705 -0.8345 N.3 1 noname 0.0531 6 C3 10.3095 -3.2204 0.1734 C.2 1 noname 0.0330 7 C4 12.1596 -3.2864 -1.4176 C.2 1 noname 0.0237 8 C5 6.9563 -5.6005 -1.8346 C.2 1 noname 0.0378 9 C6 11.0985 -2.5183 1.0955 C.2 1 noname 0.0029 10 C7 12.9596 -2.5773 -0.5035 C.2 1 noname 0.0080 11 N3 7.8843 -6.2205 -2.6025 N.2 1 noname -0.2461 12 C8 5.5982 -5.8415 -2.0895 C.2 1 noname -0.0305 13 C9 12.4285 -2.1973 0.7525 C.2 1 noname -0.0018 14 C10 14.1796 -2.2773 -0.8255 C.1 1 noname 0.0617 15 C11 7.5743 -7.0455 -3.6145 C.2 1 noname 0.0804 16 C12 5.2781 -6.6815 -3.1705 C.2 1 noname 0.0128 17 N4 15.2606 -2.0162 -1.1234 N.1 1 noname -0.1839 18 N5 6.2712 -7.2545 -3.8895 N.2 1 noname -0.2659 19 N6 8.5553 -7.6425 -4.3135 N.3 1 noname -0.0675 20 C13 3.8930 -6.9824 -3.5645 C.3 1 noname 0.0635 21 C14 8.2722 -8.6225 -5.2956 C.3 1 noname 0.0144 22 C15 3.6179 -8.4255 -3.3935 C.2 1 noname -0.0535 23 C16 9.4882 -8.8434 -6.2046 C.3 1 noname -0.0348 24 C17 7.8811 -9.9395 -4.5985 C.3 1 noname -0.0348 25 C18 2.8639 -8.8735 -2.2904 C.2 1 noname -0.0570 26 C19 4.1389 -9.3755 -4.2995 C.2 1 noname -0.0570 27 C20 9.1252 -9.8924 -7.2676 C.3 1 noname -0.0255 28 C21 7.5171 -10.9915 -5.6505 C.3 1 noname -0.0255 29 C22 2.6278 -10.2445 -2.1003 C.2 1 noname -0.0613 30 C23 3.9079 -10.7475 -4.1064 C.2 1 noname -0.0613 31 C24 8.7061 -11.2135 -6.5985 C.3 1 noname 0.0542 32 C25 3.1468 -11.1825 -3.0093 C.2 1 noname -0.0629 33 O1 8.3311 -12.1515 -7.5955 O.3 1 noname -0.3930 34 H1 6.6873 -4.4924 -0.1744 H 1 noname 0.1381 35 H2 12.5126 -3.5774 -2.3326 H 1 noname 0.0652 36 H3 10.7164 -2.2483 2.0016 H 1 noname 0.0646 37 H4 4.8701 -5.3954 -1.5334 H 1 noname 0.0675 38 H5 13.0045 -1.6842 1.4246 H 1 noname 0.0637 39 H6 9.4763 -7.4274 -4.1045 H 1 noname 0.1315 40 H7 3.7579 -6.7024 -4.6115 H 1 noname 0.0381 41 H8 3.1979 -6.3864 -2.9684 H 1 noname 0.0381 42 H9 7.4481 -8.2834 -5.9275 H 1 noname 0.0469 43 H10 9.7422 -7.9043 -6.6975 H 1 noname 0.0283 44 H11 10.3442 -9.1844 -5.6185 H 1 noname 0.0283 45 H12 8.7151 -10.2985 -3.9914 H 1 noname 0.0283 46 H13 7.0191 -9.7784 -3.9504 H 1 noname 0.0283 47 H14 2.5008 -8.2004 -1.6153 H 1 noname 0.0625 48 H15 4.7069 -9.0694 -5.0914 H 1 noname 0.0625 49 H16 8.2971 -9.5174 -7.8715 H 1 noname 0.0293 50 H17 9.9842 -10.0654 -7.9136 H 1 noname 0.0293 51 H18 6.6520 -10.6454 -6.2175 H 1 noname 0.0293 52 H19 7.2640 -11.9275 -5.1524 H 1 noname 0.0293 53 H20 2.0837 -10.5605 -1.2973 H 1 noname 0.0622 54 H21 4.2979 -11.4275 -4.7594 H 1 noname 0.0622 55 H22 9.5481 -11.6115 -6.0314 H 1 noname 0.0600 56 H23 2.9757 -12.1785 -2.8693 H 1 noname 0.0622 57 H24 9.0410 -12.3624 -8.2365 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 34 1 10 6 9 1 11 7 10 2 12 7 35 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 36 1 17 10 14 1 18 10 13 1 19 11 15 1 20 12 16 2 21 12 37 1 22 13 38 1 23 14 17 3 24 15 18 2 25 15 19 1 26 16 20 1 27 16 18 1 28 19 21 1 29 19 39 1 30 20 22 1 31 20 40 1 32 20 41 1 33 21 23 1 34 21 24 1 35 21 42 1 36 22 25 2 37 22 26 1 38 23 27 1 39 23 43 1 40 23 44 1 41 24 28 1 42 24 45 1 43 24 46 1 44 25 29 1 45 25 47 1 46 26 30 2 47 26 48 1 48 27 31 1 49 27 49 1 50 27 50 1 51 28 31 1 52 28 51 1 53 28 52 1 54 29 32 2 55 29 53 1 56 30 32 1 57 30 54 1 58 31 33 1 59 31 55 1 60 32 56 1 61 33 57 1 @SUBSTRUCTURE 1 noname 1