@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446276 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 24.2025 -14.1406 4.2360 O.2 1 noname -0.1446 2 N1 24.8155 -13.6055 3.3500 N.2 1 noname -0.0142 3 O2 24.2944 -12.6415 2.8470 O.3 1 noname -0.1446 4 C1 26.0295 -14.0735 2.9260 C.2 1 noname 0.0420 5 C2 26.6095 -15.2235 3.5101 C.2 1 noname 0.0507 6 C3 26.7335 -13.4284 1.8850 C.2 1 noname 0.0262 7 C4 27.8566 -15.7165 3.0831 C.2 1 noname 0.0064 8 C5 27.9685 -13.9204 1.4340 C.2 1 noname -0.0260 9 N2 28.3375 -16.8285 3.6982 N.3 1 noname -0.1228 10 C6 28.5256 -15.0634 2.0281 C.2 1 noname -0.0018 11 C7 29.6356 -17.0745 4.0262 C.2 1 noname 0.1201 12 O3 30.5486 -16.2554 3.7763 O.2 1 noname -0.2544 13 N3 30.0086 -18.1985 4.6833 N.3 1 noname -0.1256 14 C8 29.1785 -19.1995 5.0634 C.2 1 noname -0.0158 15 C9 28.3704 -19.8905 4.1374 C.2 1 noname -0.0166 16 C10 29.1674 -19.5865 6.4135 C.2 1 noname -0.0298 17 C11 27.5223 -20.9455 4.5454 C.2 1 noname -0.0309 18 C12 28.3393 -20.6365 6.8386 C.2 1 noname -0.0483 19 C13 26.7172 -21.6545 3.6134 C.2 1 noname -0.0148 20 C14 27.5252 -21.3085 5.9125 C.2 1 noname -0.0424 21 C15 26.1102 -21.2094 2.4334 C.2 1 noname -0.0019 22 C16 26.3722 -23.0095 3.7005 C.2 1 noname -0.1059 23 C17 25.4571 -22.2965 1.8614 C.2 1 noname 0.0615 24 C18 26.0301 -19.9563 1.7974 C.2 1 noname -0.0170 25 N4 25.6281 -23.3685 2.6425 N.3 1 noname -0.0435 26 N5 24.7750 -22.1844 0.7004 N.2 1 noname -0.2514 27 C19 25.3200 -19.8252 0.5764 C.2 1 noname -0.0365 28 C20 24.7009 -20.9913 0.0544 C.2 1 noname 0.0062 29 C21 25.2250 -18.5731 -0.1005 C.2 1 noname -0.0398 30 C22 25.1169 -17.3570 0.6175 C.2 1 noname -0.0463 31 C23 25.2279 -18.5071 -1.5155 C.2 1 noname -0.0463 32 C24 25.0089 -16.1269 -0.0524 C.2 1 noname -0.0570 33 C25 25.1259 -17.2760 -2.1865 C.2 1 noname -0.0570 34 C26 25.0158 -16.0848 -1.4544 C.2 1 noname -0.0597 35 H1 26.1155 -15.7055 4.2632 H 1 noname 0.0663 36 H2 26.3404 -12.5963 1.4440 H 1 noname 0.0647 37 H3 28.4595 -13.4493 0.6740 H 1 noname 0.0623 38 H4 27.6845 -17.4845 3.9862 H 1 noname 0.1385 39 H5 29.4196 -15.4184 1.6861 H 1 noname 0.0639 40 H6 30.9406 -18.2665 4.9413 H 1 noname 0.1385 41 H7 28.4283 -19.6304 3.1523 H 1 noname 0.0645 42 H8 29.7594 -19.1044 7.0916 H 1 noname 0.0639 43 H9 28.3293 -20.9135 7.8217 H 1 noname 0.0623 44 H10 26.9292 -22.0665 6.2486 H 1 noname 0.0629 45 H11 26.6572 -23.6455 4.4476 H 1 noname 0.0796 46 H12 26.4871 -19.1462 2.2155 H 1 noname 0.0637 47 H13 25.2730 -24.2545 2.4715 H 1 noname 0.1537 48 H14 24.1689 -20.9482 -0.8165 H 1 noname 0.0846 49 H15 25.0999 -17.3579 1.6386 H 1 noname 0.0629 50 H16 25.3149 -19.3571 -2.0745 H 1 noname 0.0629 51 H17 24.9198 -15.2618 0.4806 H 1 noname 0.0622 52 H18 25.1328 -17.2489 -3.2065 H 1 noname 0.0622 53 H19 24.9398 -15.1907 -1.9404 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 35 1 8 6 8 2 9 6 36 1 10 7 9 1 11 7 10 2 12 8 10 1 13 8 37 1 14 9 11 1 15 9 38 1 16 10 39 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 40 1 21 14 15 2 22 14 16 1 23 15 17 1 24 15 41 1 25 16 18 2 26 16 42 1 27 17 19 1 28 17 20 2 29 18 20 1 30 18 43 1 31 19 21 1 32 19 22 2 33 20 44 1 34 21 23 2 35 21 24 1 36 22 25 1 37 22 45 1 38 23 26 1 39 23 25 1 40 24 27 2 41 24 46 1 42 25 47 1 43 26 28 2 44 27 29 1 45 27 28 1 46 28 48 1 47 29 30 2 48 29 31 1 49 30 32 1 50 30 49 1 51 31 33 2 52 31 50 1 53 32 34 2 54 32 51 1 55 33 34 1 56 33 52 1 57 34 53 1 @SUBSTRUCTURE 1 noname 1