@MOLECULE DB00996 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7665 -1.3488 2.8535 O.2 1 noname -0.2557 2 C1 -0.8117 -1.3097 2.0477 C.2 1 noname 0.1351 3 O2 0.4577 -1.2778 2.5063 O.3 1 noname -0.2188 4 C2 -1.0691 -1.2986 0.6106 C.3 1 noname 0.0403 5 C3 -0.4867 -0.0233 -0.0019 C.3 1 noname -0.0081 6 C4 1.0600 0.0196 0.2523 C.3 1 noname -0.0459 7 C5 -1.3341 1.2138 0.4612 C.3 1 noname -0.0459 8 C6 -0.7141 -0.1147 -1.5122 C.3 1 noname -0.0015 9 C7 1.6563 1.4492 0.4204 C.3 1 noname -0.0527 10 C8 -0.6663 2.0841 1.5706 C.3 1 noname -0.0527 11 N1 -0.1766 1.0811 -2.1592 N.3 1 noname -0.3299 12 C9 0.8462 2.4140 1.3493 C.3 1 noname -0.0532 13 H1 0.4511 -1.2780 3.4663 H 1 noname 0.2213 14 H2 -0.5157 -2.1433 0.2004 H 1 noname 0.0378 15 H3 -2.1525 -1.2516 0.5006 H 1 noname 0.0378 16 H4 1.2160 -0.4755 1.2108 H 1 noname 0.0273 17 H5 1.5194 -0.3833 -0.6503 H 1 noname 0.0273 18 H6 -1.4119 1.8627 -0.4112 H 1 noname 0.0273 19 H7 -2.2349 0.8020 0.9162 H 1 noname 0.0273 20 H8 -0.1204 -0.9498 -1.8841 H 1 noname 0.0431 21 H9 -1.7901 -0.0915 -1.6847 H 1 noname 0.0431 22 H10 2.6168 1.3052 0.9152 H 1 noname 0.0267 23 H11 1.6165 1.8973 -0.5724 H 1 noname 0.0267 24 H12 -1.1822 3.0437 1.5360 H 1 noname 0.0267 25 H13 -0.7031 1.4779 2.4758 H 1 noname 0.0267 26 H14 0.8068 1.1356 -2.3827 H 1 noname 0.1184 27 H15 -0.7888 1.8527 -2.3827 H 1 noname 0.1184 28 H16 1.3056 2.3153 2.3328 H 1 noname 0.0266 29 H17 0.8553 3.3765 0.8377 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 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 @SUBSTRUCTURE 1 noname 1