@MOLECULE DB04404 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 1.7772 1.7991 0.0362 O.3 1 noname -0.2395 2 C1 0.5847 2.2688 0.2902 C.2 1 noname -0.0467 3 C2 1.7495 1.6206 -1.3801 C.3 1 noname 0.0996 4 N1 -0.1905 2.4191 -0.7094 N.2 1 noname -0.2160 5 N2 0.2065 2.5692 1.5079 N.3 1 noname -0.0839 6 C3 0.3783 2.0547 -1.8841 C.3 1 noname 0.1095 7 C4 1.9709 0.1436 -1.7124 C.3 1 noname 0.0397 8 C5 0.2734 1.4174 2.3184 C.3 1 noname -0.0054 9 C6 1.0578 3.5633 2.0327 C.3 1 noname -0.0054 10 C7 -0.3620 0.8437 -2.4552 C.3 1 noname 0.1054 11 C8 0.6303 -0.3653 -2.3469 C.3 1 noname 0.0898 12 C9 3.1007 0.0149 -2.7360 C.3 1 noname 0.0512 13 O2 -0.6732 1.0798 -3.8204 O.3 1 noname -0.3879 14 O3 0.0647 -1.3690 -1.5168 O.3 1 noname -0.3897 15 O4 3.3062 -1.3559 -3.0444 O.3 1 noname -0.3957 16 H1 2.5486 2.2361 -1.7932 H 1 noname 0.0638 17 H2 0.3384 2.8787 -2.5965 H 1 noname 0.0608 18 H3 2.2602 -0.4186 -0.8245 H 1 noname 0.0381 19 H4 0.2564 1.7104 3.3682 H 1 noname 0.0399 20 H5 -0.5808 0.7742 2.1069 H 1 noname 0.0399 21 H6 1.1962 0.8773 2.1069 H 1 noname 0.0399 22 H7 1.0284 3.5289 3.1217 H 1 noname 0.0399 23 H8 2.0775 3.3858 1.6910 H 1 noname 0.0399 24 H9 0.7255 4.5436 1.6910 H 1 noname 0.0399 25 H10 -1.3327 0.6810 -1.9869 H 1 noname 0.0651 26 H11 0.7833 -0.8681 -3.3019 H 1 noname 0.0633 27 H12 2.7678 0.4755 -3.6661 H 1 noname 0.0568 28 H13 4.0245 0.3481 -2.2630 H 1 noname 0.0568 29 H14 -0.7768 0.2405 -4.2748 H 1 noname 0.2106 30 H15 0.1970 -1.1342 -0.5954 H 1 noname 0.2105 31 H16 3.3816 -1.8592 -2.2304 H 1 noname 0.2100 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 6 4 1 8 5 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 10 13 1 14 10 11 1 15 11 14 1 16 12 15 1 17 3 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 @SUBSTRUCTURE 1 noname 1