@MOLECULE DB03476 40 43 1 SMALL USER_CHARGES @ATOM 1 N1 1.4208 -0.6986 -6.4422 N.2 1 noname -0.2745 2 C1 0.1861 -0.3854 -6.3869 C.2 1 noname -0.0761 3 N2 -0.4756 -0.1328 -7.4889 N.3 1 noname -0.1373 4 C2 -0.4440 -0.3136 -5.1838 C.2 1 noname -0.0209 5 C3 -1.7900 0.0279 -5.1234 C.2 1 noname -0.0241 6 C4 0.2581 -0.5816 -4.0144 C.2 1 noname -0.0320 7 C5 -2.4340 0.1013 -3.8938 C.2 1 noname -0.0379 8 C6 -0.3858 -0.5082 -2.7848 C.2 1 noname -0.0385 9 C7 -1.7319 -0.1668 -2.7245 C.2 1 noname -0.0386 10 C8 -3.7800 0.4427 -3.8335 C.2 1 noname -0.0469 11 C9 -2.3759 -0.0934 -1.4948 C.2 1 noname -0.0468 12 C10 -4.4240 0.5162 -2.6039 C.2 1 noname -0.0571 13 C11 -3.7219 0.2481 -1.4345 C.2 1 noname -0.0503 14 C12 -4.3983 0.3252 -0.1430 C.3 1 noname 0.0180 15 C13 -3.6878 -0.5859 0.8600 C.3 1 noname 0.0174 16 C14 -4.9928 -1.0413 0.2038 C.3 1 noname -0.0383 17 C15 -3.9614 -0.1224 2.2172 C.2 1 noname -0.0557 18 C16 -2.9132 0.2637 3.0444 C.2 1 noname -0.0624 19 C17 -5.2702 -0.0673 2.6822 C.2 1 noname -0.0624 20 C18 -3.1737 0.7049 4.3365 C.2 1 noname -0.0626 21 C19 -5.5307 0.3739 3.9743 C.2 1 noname -0.0626 22 C20 -4.4825 0.7600 4.8014 C.2 1 noname -0.0678 23 H1 1.7869 -0.7915 -5.5055 H 1 noname 0.1888 24 H2 -1.4805 -0.0354 -7.4635 H 1 noname 0.1257 25 H3 0.0193 -0.0354 -8.3640 H 1 noname 0.1257 26 H4 -2.3406 0.2381 -6.0404 H 1 noname 0.0636 27 H5 1.3137 -0.8494 -4.0617 H 1 noname 0.0630 28 H6 0.1647 -0.7184 -1.8678 H 1 noname 0.0629 29 H7 -4.3306 0.6529 -4.7504 H 1 noname 0.0629 30 H8 -1.8253 -0.3036 -0.5779 H 1 noname 0.0632 31 H9 -5.4796 0.7839 -2.5566 H 1 noname 0.0625 32 H10 -4.7459 1.3580 -0.1685 H 1 noname 0.0358 33 H11 -2.6838 -0.9890 0.9925 H 1 noname 0.0358 34 H12 -5.8745 -1.0236 0.8444 H 1 noname 0.0279 35 H13 -4.8923 -1.8083 -0.5641 H 1 noname 0.0279 36 H14 -1.8869 0.2204 2.6798 H 1 noname 0.0625 37 H15 -6.0922 -0.3701 2.0335 H 1 noname 0.0625 38 H16 -2.3517 1.0077 4.9851 H 1 noname 0.0622 39 H17 -6.5570 0.4172 4.3389 H 1 noname 0.0622 40 H18 -4.6868 1.1060 5.8147 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 9 1 11 9 11 2 12 10 12 1 13 11 13 1 14 12 13 2 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 1 19 15 16 1 20 17 18 2 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 1 23 1 27 3 24 1 28 3 25 1 29 5 26 1 30 6 27 1 31 8 28 1 32 10 29 1 33 11 30 1 34 12 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 21 39 1 43 22 40 1 @SUBSTRUCTURE 1 noname 1