@MOLECULE 57252245 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3606 0.9554 1.1489 O.3 1 noname -0.2441 2 O2 -4.9826 -1.2137 2.0932 O.3 1 noname -0.2431 3 O3 -0.7975 2.9220 4.5483 O.2 1 noname -0.2921 4 N1 -2.7534 4.9817 2.3303 N.3 1 noname -0.3076 5 C1 -1.7612 4.5165 3.3032 C.3 1 noname 0.0680 6 C2 -1.7287 3.0965 3.7284 C.2 1 noname 0.0998 7 C3 -2.5497 1.9753 3.3562 C.2 1 noname -0.0181 8 C4 -1.7969 5.4181 4.5388 C.3 1 noname -0.0423 9 C5 -4.3722 0.9587 2.0575 C.2 1 noname 0.0437 10 C6 -2.5662 6.4114 2.0890 C.3 1 noname -0.0070 11 C7 -3.6214 2.0800 2.4280 C.2 1 noname 0.0247 12 C8 -4.1385 -0.2919 2.6027 C.2 1 noname 0.0495 13 C9 -2.3103 0.6752 3.9121 C.2 1 noname -0.0157 14 C10 -3.1016 -0.4535 3.5559 C.2 1 noname -0.0049 15 C11 -5.9036 -0.3540 1.3838 C.3 1 noname 0.1587 16 C12 -3.6021 6.8971 1.0731 C.3 1 noname -0.0527 17 H1 -0.7688 4.7238 2.9029 H 1 noname 0.0547 18 H2 -2.6365 4.4701 1.4533 H 1 noname 0.1229 19 H3 -1.0589 5.0721 5.2626 H 1 noname 0.0251 20 H4 -2.7900 5.3815 4.9868 H 1 noname 0.0251 21 H5 -1.5673 6.4430 4.2475 H 1 noname 0.0251 22 H6 -2.6909 6.9571 3.0243 H 1 noname 0.0425 23 H7 -1.5640 6.5857 1.6975 H 1 noname 0.0425 24 H8 -3.8866 2.9543 1.9953 H 1 noname 0.0658 25 H9 -1.5549 0.5104 4.5877 H 1 noname 0.0631 26 H10 -2.9139 -1.3703 3.9851 H 1 noname 0.0651 27 H11 -6.8299 -0.2667 1.9516 H 1 noname 0.0892 28 H12 -6.1982 -0.8143 0.4407 H 1 noname 0.0892 29 H13 -3.4626 7.9631 0.8933 H 1 noname 0.0243 30 H14 -4.6044 6.7229 1.4646 H 1 noname 0.0243 31 H15 -3.4774 6.3515 0.1378 H 1 noname 0.0243 @BOND 1 1 9 1 2 1 15 1 3 2 12 1 4 2 15 1 5 3 6 2 6 4 5 1 7 4 10 1 8 4 18 1 9 5 6 1 10 5 8 1 11 5 17 1 12 6 7 1 13 7 11 2 14 7 13 1 15 8 19 1 16 8 20 1 17 8 21 1 18 9 11 1 19 9 12 2 20 10 16 1 21 10 22 1 22 10 23 1 23 11 24 1 24 12 14 1 25 13 14 2 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @SUBSTRUCTURE 1 noname 1