@MOLECULE 50328085 47 51 1 SMALL USER_CHARGES @ATOM 1 S1 -4.8403 -5.3953 -1.6520 S 1 noname -0.0347 2 O1 -5.1259 -6.9172 -2.0131 O.2 1 noname -0.1970 3 O2 -5.8180 -4.9348 -0.4856 O.2 1 noname -0.1970 4 C1 -3.1997 -5.2244 -1.1303 C.2 1 noname 0.0054 5 C2 -5.1173 -4.3714 -3.1063 C.3 1 noname 0.0505 6 C3 -2.7873 -4.0528 -0.5062 C.2 1 noname 0.0246 7 C4 -2.2939 -6.2586 -1.3354 C.2 1 noname 0.0246 8 C5 -1.4691 -3.9155 -0.0871 C.2 1 noname 0.0001 9 C6 -0.9757 -6.1213 -0.9163 C.2 1 noname 0.0001 10 C7 -0.5633 -4.9498 -0.2921 C.2 1 noname 0.0364 11 O3 0.7169 -4.8164 0.1149 O.3 1 noname -0.1944 12 C8 1.4045 -5.9381 -0.1878 C.2 1 noname 0.0403 13 C9 1.4987 -7.0270 0.7048 C.2 1 noname 0.0159 14 C10 2.0738 -6.0990 -1.4121 C.2 1 noname -0.0038 15 C11 2.1759 -8.2060 0.4197 C.2 1 noname 0.1086 16 C12 1.0250 -7.1562 1.9809 C.2 1 noname 0.0369 17 C13 2.7865 -7.3085 -1.7070 C.2 1 noname 0.0304 18 N1 2.7882 -8.3309 -0.7730 N.2 1 noname -0.2391 19 N2 2.1184 -9.0165 1.4821 N.3 1 noname 0.0349 20 N3 1.4406 -8.3780 2.3861 N.2 1 noname -0.2927 21 C14 3.5309 -7.4966 -2.9284 C.2 1 noname 0.0003 22 C15 2.6807 -10.3045 1.5969 C.3 1 noname -0.0220 23 C16 4.2294 -8.7207 -3.2098 C.2 1 noname 0.0177 24 C17 3.6299 -6.4737 -3.9406 C.2 1 noname -0.0256 25 C18 4.9455 -8.8894 -4.4043 C.2 1 noname -0.0510 26 C19 4.4008 -9.9339 -2.5278 C.2 1 noname 0.0323 27 C20 4.3529 -6.6367 -5.1511 C.2 1 noname -0.0407 28 N4 5.4847 -10.1170 -4.4003 N.3 1 noname -0.0152 29 C21 5.0184 -7.8629 -5.3862 C.2 1 noname -0.0267 30 N5 5.1630 -10.7234 -3.2999 N.2 1 noname -0.2941 31 H1 -5.2825 -5.0099 -3.9740 H 1 noname 0.0430 32 H2 -5.9928 -3.7421 -2.9462 H 1 noname 0.0430 33 H3 -4.2442 -3.7421 -3.2792 H 1 noname 0.0430 34 H4 -3.4976 -3.2418 -0.3454 H 1 noname 0.0639 35 H5 -2.6173 -7.1773 -1.8248 H 1 noname 0.0639 36 H6 -1.1457 -2.9969 0.4023 H 1 noname 0.0650 37 H7 -0.2655 -6.9323 -1.0770 H 1 noname 0.0650 38 H8 2.0401 -5.2837 -2.1347 H 1 noname 0.0673 39 H9 0.4398 -6.4371 2.5541 H 1 noname 0.0865 40 H10 2.7921 -10.5597 2.6507 H 1 noname 0.0454 41 H11 2.0267 -11.0308 1.1143 H 1 noname 0.0454 42 H12 3.6580 -10.3186 1.1143 H 1 noname 0.0454 43 H13 3.1277 -5.5195 -3.7812 H 1 noname 0.0629 44 H14 4.0046 -10.2180 -1.5528 H 1 noname 0.0863 45 H15 4.3963 -5.8342 -5.8873 H 1 noname 0.0623 46 H16 6.0544 -10.5282 -5.1259 H 1 noname 0.1754 47 H17 5.5784 -8.0143 -6.3090 H 1 noname 0.0643 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 2 19 15 19 1 20 16 20 2 21 17 21 1 22 17 18 1 23 19 22 1 24 19 20 1 25 21 23 2 26 21 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 25 29 2 32 26 30 2 33 27 29 1 34 28 30 1 35 5 31 1 36 5 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 14 38 1 43 16 39 1 44 22 40 1 45 22 41 1 46 22 42 1 47 24 43 1 48 26 44 1 49 27 45 1 50 28 46 1 51 29 47 1 @SUBSTRUCTURE 1 noname 1