@MOLECULE 50315911 52 56 1 SMALL USER_CHARGES @ATOM 1 S1 6.4756 3.8777 -1.8664 S 1 noname -0.0315 2 O1 7.4969 3.0201 -1.0006 O.2 1 noname -0.1967 3 O2 6.9716 5.3871 -1.9298 O.2 1 noname -0.1967 4 C1 4.9080 3.8160 -1.1374 C.2 1 noname 0.0200 5 C2 6.3891 3.2041 -3.5334 C.3 1 noname 0.0505 6 C3 4.4473 2.6281 -0.4911 C.2 1 noname 0.0353 7 C4 4.0397 4.9542 -1.1666 C.2 1 noname 0.0207 8 C5 3.1400 2.5909 0.1086 C.2 1 noname -0.0100 9 C6 2.7357 4.9535 -0.5802 C.2 1 noname -0.0302 10 C7 2.7008 1.3878 0.7355 C.2 1 noname 0.0571 11 C8 2.2893 3.7600 0.0597 C.2 1 noname -0.0022 12 S2 3.6758 0.1360 1.5152 S.3 1 noname -0.1997 13 C9 1.3729 0.9562 0.8349 C.2 1 noname 0.0386 14 C10 2.3446 -0.9180 1.8940 C.2 1 noname -0.0047 15 C11 1.1904 -0.2706 1.4594 C.2 1 noname 0.0864 16 C12 2.2143 -2.1777 2.4905 C.2 1 noname 0.0739 17 N1 -0.0087 -0.8199 1.6312 N.2 1 noname -0.2376 18 N2 0.9821 -2.6983 2.6161 N.2 1 noname -0.2281 19 N3 3.1801 -2.9126 3.0320 N.3 1 noname -0.0828 20 C13 -0.1297 -2.0458 2.2174 C.2 1 noname 0.0817 21 C14 3.8760 -3.8757 2.2016 C.3 1 noname 0.0282 22 C15 3.2179 -2.8730 4.4757 C.3 1 noname 0.0282 23 C16 -1.4011 -2.6457 2.4139 C.2 1 noname 0.0076 24 C17 4.2960 -5.1367 3.0227 C.3 1 noname 0.0599 25 C18 2.7880 -4.2925 4.9413 C.3 1 noname 0.0599 26 C19 -1.5571 -3.9263 3.0257 C.2 1 noname 0.0471 27 C20 -2.5986 -1.9957 2.0057 C.2 1 noname 0.0471 28 O3 3.4383 -5.3808 4.1941 O.3 1 noname -0.3786 29 N4 -2.7928 -4.4725 3.1949 N.2 1 noname -0.2252 30 N5 -3.8120 -2.5799 2.1951 N.2 1 noname -0.2252 31 C21 -3.9319 -3.8169 2.7869 C.2 1 noname 0.0970 32 N6 -5.1380 -4.3737 2.9627 N.3 1 noname -0.0784 33 H1 6.3915 2.1152 -3.4858 H 1 noname 0.0430 34 H2 5.4728 3.5446 -4.0157 H 1 noname 0.0430 35 H3 7.2504 3.5446 -4.1081 H 1 noname 0.0430 36 H4 5.0929 1.7507 -0.4555 H 1 noname 0.0645 37 H5 4.3875 5.8630 -1.6579 H 1 noname 0.0638 38 H6 2.0998 5.8379 -0.6198 H 1 noname 0.0623 39 H7 1.2975 3.7415 0.5116 H 1 noname 0.0629 40 H8 0.5350 1.5380 0.4509 H 1 noname 0.0660 41 H9 3.1419 -4.1921 1.4606 H 1 noname 0.0459 42 H10 4.7870 -3.3685 1.8840 H 1 noname 0.0459 43 H11 4.2599 -2.7139 4.7530 H 1 noname 0.0459 44 H12 2.4562 -2.1572 4.7849 H 1 noname 0.0459 45 H13 4.1425 -6.0031 2.3794 H 1 noname 0.0580 46 H14 5.2834 -4.9340 3.4376 H 1 noname 0.0580 47 H15 3.1390 -4.4097 5.9666 H 1 noname 0.0580 48 H16 1.7268 -4.3931 4.7136 H 1 noname 0.0580 49 H17 -0.7035 -4.5068 3.3757 H 1 noname 0.0848 50 H18 -2.5860 -1.0147 1.5308 H 1 noname 0.0848 51 H19 -5.9592 -3.7894 3.0290 H 1 noname 0.1273 52 H20 -5.2260 -5.3777 3.0290 H 1 noname 0.1273 @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 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 15 2 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 19 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 5 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 9 38 1 43 11 39 1 44 13 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 32 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1