@MOLECULE DB07353 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 7.7787 3.2551 2.3146 O.3 1 noname -0.2870 2 C1 6.4924 3.3736 1.9224 C.2 1 noname -0.0083 3 C2 5.7457 4.4789 2.3133 C.2 1 noname -0.0335 4 C3 5.9147 2.3903 1.1278 C.2 1 noname -0.0335 5 C4 4.4212 4.6009 1.9095 C.2 1 noname -0.0532 6 C5 4.5902 2.5123 0.7240 C.2 1 noname -0.0532 7 C6 3.8435 3.6176 1.1149 C.2 1 noname -0.0682 8 C7 2.4523 3.7457 0.6908 C.3 1 noname 0.0124 9 C8 2.3922 4.4967 -0.6409 C.3 1 noname 0.0082 10 N1 0.9992 4.6250 -1.0656 N.3 1 noname -0.3273 11 C9 3.1788 3.7213 -1.6996 C.3 1 noname -0.0339 12 C10 3.1187 4.4723 -3.0313 C.3 1 noname -0.0121 13 C11 3.9053 3.6969 -4.0900 C.3 1 noname 0.1022 14 O2 3.8495 4.3939 -5.3260 O.3 1 noname -0.3787 15 N2 3.3213 2.3667 -4.2540 N.3 1 noname -0.3063 16 H1 7.8219 3.2512 3.2736 H 1 noname 0.2181 17 H2 6.1987 5.2500 2.9364 H 1 noname 0.0650 18 H3 6.5003 1.5235 0.8213 H 1 noname 0.0650 19 H4 3.8356 5.4676 2.2160 H 1 noname 0.0626 20 H5 4.1372 1.7412 0.1009 H 1 noname 0.0626 21 H6 2.0986 2.7303 0.5123 H 1 noname 0.0332 22 H7 1.9661 4.3681 1.4419 H 1 noname 0.0332 23 H8 2.7870 5.5068 -0.5312 H 1 noname 0.0465 24 H9 0.5982 5.5403 -1.2123 H 1 noname 0.1186 25 H10 0.4378 3.7983 -1.2123 H 1 noname 0.1186 26 H11 4.2217 3.7257 -1.3827 H 1 noname 0.0284 27 H12 2.6583 2.7752 -1.8482 H 1 noname 0.0284 28 H13 2.0758 4.4679 -3.3482 H 1 noname 0.0307 29 H14 3.6392 5.4184 -2.8828 H 1 noname 0.0307 30 H15 4.9605 3.5918 -3.8377 H 1 noname 0.0771 31 H16 3.8169 3.7624 -6.0483 H 1 noname 0.2121 32 H17 2.3187 2.2588 -4.3106 H 1 noname 0.1209 33 H18 3.9205 1.5556 -4.3106 H 1 noname 0.1209 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 1 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 15 33 1 @SUBSTRUCTURE 1 noname 1