@MOLECULE 91936875 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2996 0.4239 0.9892 O.3 1 noname -0.3345 2 O2 1.6985 3.9614 1.0580 O.3 1 noname -0.3883 3 O3 2.6986 0.7265 1.9352 O.3 1 noname -0.3869 4 O4 -1.0373 0.7956 -1.2163 O.3 1 noname -0.3664 5 O5 -1.8543 1.5434 3.1958 O.3 1 noname -0.2098 6 O6 -0.3254 3.1703 2.8994 O.2 1 noname -0.2442 7 O7 -1.9170 4.5022 -1.3834 O.2 1 noname -0.2973 8 N1 -0.3506 3.2746 -0.3477 N.3 1 noname -0.0737 9 C1 0.6853 2.3217 -0.4301 C.3 1 noname 0.0934 10 C2 1.7277 2.5874 0.7007 C.3 1 noname 0.1037 11 C3 1.6786 1.7128 1.9924 C.3 1 noname 0.1176 12 C4 0.2977 1.0207 2.1854 C.3 1 noname 0.1742 13 C5 0.0808 0.8892 -0.3461 C.3 1 noname 0.1740 14 C6 -0.6425 1.9673 2.7783 C.2 1 noname 0.1515 15 C7 -0.9986 3.6574 -1.4564 C.2 1 noname 0.0386 16 C8 -0.6318 3.0878 -2.7497 C.3 1 noname 0.0095 17 H1 1.0868 2.5413 -1.4194 H 1 noname 0.0550 18 H2 2.7025 2.3701 0.2641 H 1 noname 0.0647 19 H3 1.9039 2.3473 2.8496 H 1 noname 0.0661 20 H4 0.3960 0.2498 2.9498 H 1 noname 0.0743 21 H5 0.8788 0.2202 -0.6681 H 1 noname 0.0938 22 H6 -0.5943 3.6531 0.5115 H 1 noname 0.1316 23 H7 1.9198 4.5074 0.2749 H 1 noname 0.2106 24 H8 2.6678 0.1773 2.7462 H 1 noname 0.2107 25 H9 -1.3341 -0.1370 -1.2677 H 1 noname 0.2133 26 H10 -1.4937 2.5775 -3.1796 H 1 noname 0.0324 27 H11 -0.3101 3.8851 -3.4198 H 1 noname 0.0324 28 H12 0.1823 2.3756 -2.6153 H 1 noname 0.0324 29 H13 -2.6205 2.1541 3.1764 H 1 noname 0.2214 @BOND 1 1 12 1 2 1 13 1 3 10 2 1 4 2 23 1 5 11 3 1 6 3 24 1 7 13 4 1 8 4 25 1 9 5 14 1 10 5 29 1 11 6 14 2 12 7 15 2 13 9 8 1 14 8 15 1 15 8 22 1 16 9 10 1 17 9 13 1 18 9 17 1 19 10 11 1 20 10 18 1 21 11 12 1 22 11 19 1 23 12 14 1 24 12 20 1 25 13 21 1 26 15 16 1 27 16 26 1 28 16 27 1 29 16 28 1 @SUBSTRUCTURE 1 noname 1