@MOLECULE 119058047 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.0599 -0.9670 -1.8751 O.3 1 noname -0.2673 2 O2 -5.8733 -2.2734 -1.2351 O.3 1 noname -0.2753 3 O3 2.9363 1.7315 -2.3338 O.3 1 noname -0.2683 4 N1 -2.9437 -1.7791 1.1826 N.3 1 noname -0.3097 5 C1 -1.7443 -1.0521 0.7702 C.3 1 noname 0.0083 6 C2 -1.6499 -1.0484 -0.7569 C.3 1 noname 0.0144 7 C3 -0.4521 -0.3224 -1.1688 C.2 1 noname -0.0586 8 C4 -0.5070 -1.7354 1.3559 C.3 1 noname -0.0494 9 C5 -4.1260 -1.1262 0.6228 C.3 1 noname 0.0234 10 C6 -5.3238 -1.8522 1.0347 C.2 1 noname -0.0191 11 C7 0.7510 -1.0001 -1.3282 C.2 1 noname -0.0239 12 C8 -0.5148 1.0466 -1.4015 C.2 1 noname -0.0647 13 C9 1.8914 -0.3088 -1.7203 C.2 1 noname 0.0238 14 C10 -6.1645 -2.4064 0.0764 C.2 1 noname 0.0077 15 C11 0.6256 1.7378 -1.7936 C.2 1 noname -0.0235 16 C12 1.8287 1.0601 -1.9530 C.2 1 noname 0.0181 17 C13 -5.6236 -1.9892 2.3851 C.2 1 noname -0.0436 18 C14 -7.3049 -3.0977 0.4686 C.2 1 noname -0.0289 19 C15 -6.7640 -2.6805 2.7772 C.2 1 noname -0.0706 20 C16 -7.6046 -3.2347 1.8189 C.2 1 noname -0.0516 21 C17 3.7703 -0.9658 -0.6456 C.3 1 noname 0.0424 22 C18 -5.0674 -3.3648 -1.6541 C.3 1 noname 0.0423 23 C19 3.0239 1.7349 -3.7511 C.3 1 noname 0.0424 24 H1 -1.7986 -0.0258 1.1333 H 1 noname 0.0465 25 H2 -2.5313 -0.5616 -1.1742 H 1 noname 0.0332 26 H3 -1.5955 -2.0747 -1.1200 H 1 noname 0.0332 27 H4 -2.8927 -2.7414 0.8421 H 1 noname 0.1228 28 H5 0.3873 -1.1934 1.0485 H 1 noname 0.0246 29 H6 -0.5742 -1.7380 2.4439 H 1 noname 0.0246 30 H7 -0.4526 -2.7617 0.9928 H 1 noname 0.0246 31 H8 -4.1804 -0.0999 0.9860 H 1 noname 0.0479 32 H9 -4.0588 -1.1236 -0.4651 H 1 noname 0.0479 33 H10 0.7970 -2.0046 -1.1574 H 1 noname 0.0654 34 H11 -1.3976 1.5439 -1.2845 H 1 noname 0.0626 35 H12 0.5796 2.7424 -1.9644 H 1 noname 0.0651 36 H13 -5.0067 -1.5825 3.0882 H 1 noname 0.0626 37 H14 -7.9217 -3.5044 -0.2346 H 1 noname 0.0650 38 H15 -6.9840 -2.7810 3.7681 H 1 noname 0.0622 39 H16 -8.4415 -3.7420 2.1066 H 1 noname 0.0623 40 H17 4.7138 -1.4972 -0.7706 H 1 noname 0.0535 41 H18 3.1729 -1.4612 0.1197 H 1 noname 0.0535 42 H19 3.9697 0.0620 -0.3422 H 1 noname 0.0535 43 H20 -4.8323 -3.2574 -2.7130 H 1 noname 0.0535 44 H21 -5.6079 -4.2978 -1.4948 H 1 noname 0.0535 45 H22 -4.1433 -3.3770 -1.0762 H 1 noname 0.0535 46 H23 3.9182 2.2769 -4.0586 H 1 noname 0.0535 47 H24 2.1424 2.2217 -4.1684 H 1 noname 0.0535 48 H25 3.0783 0.7086 -4.1142 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 21 1 3 2 14 1 4 2 22 1 5 3 16 1 6 3 23 1 7 4 5 1 8 4 9 1 9 4 27 1 10 5 6 1 11 5 8 1 12 5 24 1 13 6 7 1 14 6 25 1 15 6 26 1 16 7 11 2 17 7 12 1 18 8 28 1 19 8 29 1 20 8 30 1 21 9 10 1 22 9 31 1 23 9 32 1 24 10 14 1 25 10 17 2 26 11 13 1 27 11 33 1 28 12 15 2 29 12 34 1 30 13 16 2 31 14 18 2 32 15 16 1 33 15 35 1 34 17 19 1 35 17 36 1 36 18 20 1 37 18 37 1 38 19 20 2 39 19 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 @SUBSTRUCTURE 1 noname 1