@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443125 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 36.7871 -8.3251 -1.5182 S 1 noname -0.0508 2 O1 38.2031 -8.3240 -0.7962 O.2 1 noname -0.1879 3 O2 35.8881 -7.0390 -1.7742 O.2 1 noname -0.1879 4 N1 37.0661 -8.9740 -3.0422 N.3 1 noname -0.0099 5 C1 35.7601 -9.5440 -0.6752 C.3 1 noname 0.0766 6 N2 37.8370 -10.0680 -3.1801 N.3 1 noname -0.1938 7 C2 35.1350 -8.9450 0.5978 C.3 1 noname -0.0101 8 C3 36.1620 -8.4919 1.5559 C.2 1 noname -0.0512 9 C4 36.3859 -7.1189 1.7739 C.2 1 noname -0.0398 10 C5 36.9579 -9.4309 2.2389 C.2 1 noname -0.0515 11 C6 37.4209 -6.6728 2.6230 C.2 1 noname -0.0168 12 C7 37.9829 -9.0018 3.0970 C.2 1 noname -0.0314 13 C8 38.2349 -7.6298 3.2780 C.2 1 noname -0.0129 14 C9 37.6158 -5.3098 2.7780 C.2 1 noname -0.0421 15 N3 39.2648 -7.2807 4.0881 N.3 1 noname -0.1265 16 C10 37.4728 -4.7458 3.9911 C.2 1 noname -0.0648 17 C11 37.9408 -4.5287 1.5960 C.3 1 noname -0.0275 18 C12 40.4598 -6.8287 3.6361 C.2 1 noname 0.1185 19 C13 37.5947 -3.3297 4.2381 C.3 1 noname -0.0344 20 C14 38.4188 -3.0997 1.9001 C.3 1 noname -0.0489 21 O3 40.6797 -6.6586 2.4142 O.2 1 noname -0.2593 22 C15 41.4858 -6.5566 4.5482 C.2 1 noname 0.0167 23 C16 37.5037 -2.4826 2.9602 C.3 1 noname -0.0495 24 N4 41.3997 -6.6816 5.8873 N.2 1 noname -0.1876 25 N5 42.7177 -6.1356 4.2163 N.3 1 noname 0.0350 26 C17 42.5967 -6.3346 6.3883 C.2 1 noname 0.0621 27 C18 43.4337 -5.9905 5.3353 C.2 1 noname 0.0075 28 C19 44.6666 -5.6015 5.4094 C.1 1 noname 0.0796 29 N6 45.7606 -5.2564 5.4674 N.1 1 noname -0.1742 30 H1 36.6970 -8.5300 -3.8222 H 1 noname 0.1635 31 H2 36.3660 -10.4180 -0.4291 H 1 noname 0.0481 32 H3 34.9600 -9.8460 -1.3501 H 1 noname 0.0481 33 H4 37.9740 -10.2210 -4.1831 H 1 noname 0.1386 34 H5 38.7490 -9.8310 -2.7761 H 1 noname 0.1386 35 H6 34.5030 -9.6949 1.0738 H 1 noname 0.0329 36 H7 34.5039 -8.1069 0.2958 H 1 noname 0.0329 37 H8 35.7968 -6.4388 1.2909 H 1 noname 0.0632 38 H9 36.7979 -10.4309 2.1030 H 1 noname 0.0626 39 H10 38.5578 -9.6978 3.5770 H 1 noname 0.0639 40 H11 39.1618 -7.4107 5.0431 H 1 noname 0.1375 41 H12 37.2677 -5.3187 4.7761 H 1 noname 0.0578 42 H13 37.0578 -4.4637 0.9591 H 1 noname 0.0316 43 H14 38.7347 -5.0267 1.0351 H 1 noname 0.0316 44 H15 36.7927 -3.0186 4.9092 H 1 noname 0.0310 45 H16 38.5507 -3.1396 4.7292 H 1 noname 0.0310 46 H17 39.4437 -3.1256 2.2732 H 1 noname 0.0270 47 H18 38.3837 -2.5006 0.9901 H 1 noname 0.0270 48 H19 36.4746 -2.4766 2.5952 H 1 noname 0.0270 49 H20 37.8156 -1.4586 3.1712 H 1 noname 0.0270 50 H21 43.0347 -5.9765 3.3133 H 1 noname 0.1552 51 H22 42.8426 -6.3265 7.3794 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 30 1 7 5 7 1 8 5 31 1 9 5 32 1 10 6 33 1 11 6 34 1 12 7 8 1 13 7 35 1 14 7 36 1 15 8 9 2 16 8 10 1 17 9 11 1 18 9 37 1 19 10 12 2 20 10 38 1 21 11 13 2 22 11 14 1 23 12 13 1 24 12 39 1 25 13 15 1 26 14 16 2 27 14 17 1 28 15 18 1 29 15 40 1 30 16 19 1 31 16 41 1 32 17 20 1 33 17 42 1 34 17 43 1 35 18 21 2 36 18 22 1 37 19 23 1 38 19 44 1 39 19 45 1 40 20 23 1 41 20 46 1 42 20 47 1 43 22 24 2 44 22 25 1 45 23 48 1 46 23 49 1 47 24 26 1 48 25 27 1 49 25 50 1 50 26 27 2 51 26 51 1 52 27 28 1 53 28 29 3 @SUBSTRUCTURE 1 noname 1