@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440179 59 61 1 SMALL USER_CHARGES @ATOM 1 S1 5.6329 -24.5033 0.9071 S.3 1 noname -0.1936 2 C1 5.6399 -26.2383 0.9361 C.2 1 noname 0.0708 3 C2 7.3090 -24.5593 1.3311 C.2 1 noname 0.0488 4 N1 6.8309 -26.7783 1.2522 N.2 1 noname -0.2163 5 C3 4.4918 -27.0053 0.6521 C.2 1 noname -0.0261 6 C4 7.7799 -25.8613 1.4812 C.2 1 noname 0.0340 7 C5 8.1050 -23.3332 1.4912 C.3 1 noname 0.0416 8 C6 4.5347 -28.4163 0.6572 C.2 1 noname 0.0140 9 C7 3.2696 -26.3682 0.3502 C.2 1 noname -0.0260 10 C8 9.1500 -26.2252 1.8513 C.3 1 noname 0.0447 11 C9 7.5779 -22.4880 2.6633 C.3 1 noname -0.0512 12 C10 3.3896 -29.1783 0.3642 C.2 1 noname 0.0368 13 C11 2.1185 -27.1232 0.0712 C.2 1 noname -0.0107 14 S2 9.5270 -25.6021 3.5015 S.3 1 noname -0.0320 15 C12 8.4059 -21.2059 2.8104 C.3 1 noname -0.0650 16 O1 3.5085 -30.5333 0.3652 O.3 1 noname -0.2623 17 C13 2.1665 -28.5272 0.0912 C.2 1 noname 0.0405 18 C14 11.1610 -26.1071 3.7795 C.2 1 noname 0.0777 19 C15 3.2755 -31.2563 -0.8467 C.3 1 noname 0.0766 20 O2 1.0174 -29.2072 -0.1747 O.3 1 noname -0.2617 21 N2 11.7640 -25.8060 4.9536 N.2 1 noname -0.2615 22 N3 11.8480 -26.8011 2.8405 N.2 1 noname -0.2615 23 C16 3.4564 -32.7513 -0.5716 C.3 1 noname 0.0671 24 C17 0.4803 -30.0962 0.8094 C.3 1 noname 0.0766 25 C18 13.0380 -26.1830 5.2127 C.2 1 noname 0.0379 26 C19 13.1240 -27.2020 3.0486 C.2 1 noname 0.0379 27 O3 3.2204 -33.4893 -1.7626 O.3 1 noname -0.3938 28 C20 -0.8097 -30.7132 0.2614 C.3 1 noname 0.0671 29 N4 13.5860 -25.8599 6.3898 N.3 1 noname -0.1151 30 C21 13.7690 -26.9030 4.2567 C.2 1 noname -0.0235 31 N5 13.7570 -27.8870 2.0876 N.3 1 noname -0.1151 32 O4 -1.3578 -31.6092 1.2195 O.3 1 noname -0.3938 33 H1 9.1529 -23.5731 1.6733 H 1 noname 0.0325 34 H2 8.0359 -22.7531 0.5712 H 1 noname 0.0325 35 H3 5.4087 -28.9033 0.8652 H 1 noname 0.0658 36 H4 3.2036 -25.3491 0.3332 H 1 noname 0.0630 37 H5 9.8510 -25.8031 1.1293 H 1 noname 0.0451 38 H6 9.2529 -27.3112 1.8503 H 1 noname 0.0451 39 H7 6.5348 -22.2160 2.4874 H 1 noname 0.0267 40 H8 7.6468 -23.0610 3.5904 H 1 noname 0.0267 41 H9 1.2404 -26.6492 -0.1387 H 1 noname 0.0651 42 H10 8.0228 -20.6218 3.6485 H 1 noname 0.0230 43 H11 9.4499 -21.4589 2.9975 H 1 noname 0.0230 44 H12 8.3338 -20.6138 1.8974 H 1 noname 0.0230 45 H13 2.2614 -31.0882 -1.2126 H 1 noname 0.0596 46 H14 3.9905 -30.9442 -1.6107 H 1 noname 0.0596 47 H15 4.4744 -32.9373 -0.2255 H 1 noname 0.0587 48 H16 2.7504 -33.0673 0.1964 H 1 noname 0.0587 49 H17 1.1813 -30.8992 1.0364 H 1 noname 0.0596 50 H18 0.2522 -29.5471 1.7245 H 1 noname 0.0596 51 H19 3.3203 -34.4593 -1.6635 H 1 noname 0.2101 52 H20 -1.5319 -29.9231 0.0514 H 1 noname 0.0587 53 H21 -0.5908 -31.2572 -0.6575 H 1 noname 0.0587 54 H22 13.0669 -25.3628 7.0409 H 1 noname 0.1257 55 H23 14.4980 -26.1208 6.5939 H 1 noname 0.1257 56 H24 14.7300 -27.1969 4.4327 H 1 noname 0.0689 57 H25 13.2969 -28.0870 1.2576 H 1 noname 0.1257 58 H26 14.6700 -28.1840 2.2206 H 1 noname 0.1257 59 H27 -2.1889 -32.0442 0.9376 H 1 noname 0.2101 @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 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 33 1 13 7 34 1 14 8 12 1 15 8 35 1 16 9 13 2 17 9 36 1 18 10 14 1 19 10 37 1 20 10 38 1 21 11 15 1 22 11 39 1 23 11 40 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 41 1 28 14 18 1 29 15 42 1 30 15 43 1 31 15 44 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 45 1 38 19 46 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 47 1 44 23 48 1 45 24 28 1 46 24 49 1 47 24 50 1 48 25 29 1 49 25 30 2 50 26 31 1 51 26 30 1 52 27 51 1 53 28 32 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 30 56 1 59 31 57 1 60 31 58 1 61 32 59 1 @SUBSTRUCTURE 1 noname 1