@MOLECULE 50343231 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.2310 -4.2712 1.1097 S.3 1 noname -0.1494 2 C1 1.1566 -6.0209 1.3654 C.2 1 noname 0.1125 3 C2 -0.4851 -3.9627 1.3013 C.2 1 noname 0.0501 4 N1 -0.1647 -6.2489 1.5904 N.2 1 noname -0.1898 5 N2 2.1609 -6.9077 1.3426 N.3 1 noname -0.0936 6 C3 -1.0626 -5.2215 1.5731 C.2 1 noname 0.0417 7 C4 -1.2328 -2.7904 1.2245 C.2 1 noname 0.0146 8 C5 1.9131 -8.2064 1.5605 C.2 1 noname 0.1372 9 C6 -2.4510 -5.3882 1.8043 C.2 1 noname -0.0004 10 C7 -2.6526 -2.9043 1.4456 C.2 1 noname -0.0143 11 O1 2.8500 -9.0336 1.5393 O.2 1 noname -0.2752 12 C8 0.5488 -8.6553 1.8228 C.3 1 noname 0.0099 13 C9 -3.2337 -4.1998 1.7355 C.2 1 noname -0.0157 14 C10 -3.4997 -1.7296 1.3816 C.2 1 noname 0.0383 15 N3 -4.8584 -1.8456 1.5978 N.2 1 noname -0.1965 16 C11 -2.9430 -0.4308 1.0940 C.2 1 noname 0.0088 17 C12 -5.7460 -0.8113 1.5625 C.2 1 noname 0.0922 18 C13 -3.8414 0.6404 1.0545 C.2 1 noname 0.0221 19 S2 -7.4419 -1.0092 1.8409 S.3 1 noname -0.0411 20 N4 -5.1687 0.3979 1.2862 N.2 1 noname -0.2097 21 C14 -7.7841 -2.6756 2.1557 C.2 1 noname -0.0130 22 C15 -9.0890 -3.0811 2.4101 C.2 1 noname 0.0016 23 C16 -6.7540 -3.6089 2.1541 C.2 1 noname -0.0391 24 C17 -9.3639 -4.4200 2.6630 C.2 1 noname 0.0094 25 C18 -7.0289 -4.9477 2.4071 C.2 1 noname -0.0421 26 O2 -10.6313 -4.8139 2.9101 O.3 1 noname -0.2764 27 C19 -8.3338 -5.3533 2.6615 C.2 1 noname -0.0203 28 C20 -10.8851 -4.7439 4.3055 C.3 1 noname 0.0423 29 H1 3.1047 -6.5972 1.1612 H 1 noname 0.1394 30 H2 -0.7383 -1.8440 1.0054 H 1 noname 0.0645 31 H3 -2.8870 -6.3635 2.0202 H 1 noname 0.0646 32 H4 0.3846 -8.7093 2.8990 H 1 noname 0.0324 33 H5 -0.1566 -7.9504 1.3826 H 1 noname 0.0324 34 H6 0.3997 -9.6412 1.3826 H 1 noname 0.0324 35 H7 -4.3064 -4.2842 1.9095 H 1 noname 0.0630 36 H8 -1.8811 -0.2647 0.9130 H 1 noname 0.0661 37 H9 -3.5095 1.6572 0.8446 H 1 noname 0.0841 38 H10 -9.8968 -2.3492 2.4113 H 1 noname 0.0662 39 H11 -5.7307 -3.2908 1.9546 H 1 noname 0.0634 40 H12 -6.2211 -5.6796 2.4059 H 1 noname 0.0623 41 H13 -8.5494 -6.4032 2.8598 H 1 noname 0.0650 42 H14 -10.9592 -5.7524 4.7124 H 1 noname 0.0535 43 H15 -10.0700 -4.2127 4.7969 H 1 noname 0.0535 44 H16 -11.8212 -4.2127 4.4783 H 1 noname 0.0535 @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 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 1 29 24 27 2 30 25 27 1 31 26 28 1 32 5 29 1 33 7 30 1 34 9 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 16 36 1 40 18 37 1 41 22 38 1 42 23 39 1 43 25 40 1 44 27 41 1 45 28 42 1 46 28 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1