@MOLECULE 50343240 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.1765 -1.6071 -1.7645 S.3 1 noname -0.1494 2 C1 1.0156 -1.2750 -3.4930 C.2 1 noname 0.1125 3 C2 -0.5072 -1.4410 -1.3332 C.2 1 noname 0.0502 4 N1 -0.3219 -1.0632 -3.6391 N.2 1 noname -0.1898 5 N2 1.9737 -1.2401 -4.4292 N.3 1 noname -0.0936 6 C3 -1.1562 -1.1399 -2.5521 C.2 1 noname 0.0420 7 C4 -1.1957 -1.5505 -0.1047 C.2 1 noname 0.0149 8 C5 1.6567 -0.9678 -5.7024 C.2 1 noname 0.1372 9 C6 -2.5599 -0.9372 -2.6118 C.2 1 noname -0.0003 10 C7 -2.6116 -1.3455 -0.1334 C.2 1 noname -0.0142 11 O1 2.5504 -0.9353 -6.5757 O.2 1 noname -0.2752 12 C8 0.2674 -0.7093 -6.0695 C.3 1 noname 0.0099 13 C9 -3.2717 -1.0461 -1.3831 C.2 1 noname -0.0153 14 C10 -3.3916 -1.4356 1.0847 C.2 1 noname 0.0406 15 N3 -4.7541 -1.2376 1.0398 N.2 1 noname -0.1876 16 C11 -2.8104 -1.7263 2.3597 C.2 1 noname -0.0032 17 C12 -5.5456 -1.3157 2.1495 C.2 1 noname 0.1226 18 C13 -3.6214 -1.7983 3.5075 C.2 1 noname 0.0246 19 O2 -6.8712 -1.1049 2.0707 O.3 1 noname -0.2067 20 N4 -4.9611 -1.5878 3.3521 N.2 1 noname -0.2007 21 C14 -7.4257 -2.3967 1.8320 C.3 1 noname 0.0570 22 C15 -8.9258 -2.1573 1.7540 C.3 1 noname -0.0249 23 C16 -9.7847 -3.4269 1.4939 C.3 1 noname 0.0095 24 C17 -11.2591 -3.2134 1.4136 C.2 1 noname -0.0377 25 C18 -12.0687 -4.3693 1.1745 C.2 1 noname -0.0305 26 C19 -11.8451 -1.8988 1.5700 C.2 1 noname -0.0305 27 C20 -13.4770 -4.1897 1.0941 C.2 1 noname -0.0048 28 C21 -13.2397 -1.7361 1.4881 C.2 1 noname -0.0048 29 N5 -13.9442 -2.8991 1.2560 N.2 1 noname -0.2631 30 H1 2.9347 -1.4189 -4.1752 H 1 noname 0.1394 31 H2 -0.6622 -1.7811 0.8173 H 1 noname 0.0645 32 H3 -3.0643 -0.7101 -3.5510 H 1 noname 0.0646 33 H4 -0.3323 -0.5977 -5.1663 H 1 noname 0.0324 34 H5 0.2116 0.2064 -6.6582 H 1 noname 0.0324 35 H6 -0.1141 -1.5436 -6.6582 H 1 noname 0.0324 36 H7 -4.3512 -0.8963 -1.3995 H 1 noname 0.0630 37 H8 -1.7380 -1.8947 2.4577 H 1 noname 0.0661 38 H9 -3.2197 -2.0131 4.4978 H 1 noname 0.0841 39 H10 -7.0696 -2.7170 0.8529 H 1 noname 0.0573 40 H11 -7.2115 -3.0001 2.7141 H 1 noname 0.0573 41 H12 -9.2086 -1.8013 2.7447 H 1 noname 0.0293 42 H13 -9.0664 -1.5162 0.8838 H 1 noname 0.0293 43 H14 -9.5058 -3.7847 0.5028 H 1 noname 0.0317 44 H15 -9.6484 -4.0696 2.3636 H 1 noname 0.0317 45 H16 -11.6255 -5.3582 1.0571 H 1 noname 0.0641 46 H17 -11.2277 -1.0192 1.7520 H 1 noname 0.0641 47 H18 -14.1719 -5.0102 0.9153 H 1 noname 0.0839 48 H19 -13.7405 -0.7741 1.5970 H 1 noname 0.0839 @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 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 5 30 1 34 7 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1