@MOLECULE DB07150 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.9775 -2.2733 0.0000 O.3 1 noname -0.2114 2 N1 3.3450 -1.1778 0.0000 N.2 1 noname -0.2136 3 C1 2.0700 -1.1778 0.0000 C.2 1 noname 0.0417 4 C2 1.3900 0.0000 0.0000 C.2 1 noname -0.0202 5 C3 0.0000 0.0000 0.0000 C.2 1 noname -0.0167 6 C4 2.0850 1.2038 0.0000 C.2 1 noname -0.0261 7 C5 -0.6950 1.2038 0.0000 C.2 1 noname -0.0256 8 C6 -0.6950 -1.2038 0.0000 C.2 1 noname -0.0408 9 C7 1.3900 2.4076 0.0000 C.2 1 noname -0.0370 10 C8 -0.0000 2.4076 0.0000 C.2 1 noname -0.0176 11 C9 -2.0850 1.2038 0.0000 C.2 1 noname -0.0429 12 C10 -2.0850 -1.2038 0.0000 C.2 1 noname -0.0559 13 C11 -0.6950 3.6113 0.0000 C.2 1 noname -0.0523 14 C12 -2.7800 0.0000 0.0000 C.2 1 noname -0.0561 15 C13 -0.0000 4.8151 0.0000 C.2 1 noname -0.0356 16 C14 -2.0850 3.6113 0.0000 C.2 1 noname -0.0356 17 C15 -0.6950 6.0189 0.0000 C.2 1 noname -0.0277 18 C16 -2.7800 4.8151 0.0000 C.2 1 noname -0.0277 19 C17 -2.0850 6.0189 0.0000 C.2 1 noname 0.0018 20 O2 -2.7600 7.1880 0.0000 O.3 1 noname -0.2858 21 H1 4.1375 -2.5504 0.9051 H 1 noname 0.2481 22 H2 1.5785 -2.1507 0.0000 H 1 noname 0.0870 23 H3 3.1750 1.2038 0.0000 H 1 noname 0.0629 24 H4 -0.1500 -2.1477 0.0000 H 1 noname 0.0629 25 H5 1.9350 3.3515 0.0000 H 1 noname 0.0629 26 H6 -2.6300 2.1477 0.0000 H 1 noname 0.0629 27 H7 -2.6300 -2.1477 0.0000 H 1 noname 0.0622 28 H8 -3.8700 -0.0000 0.0000 H 1 noname 0.0622 29 H9 1.0900 4.8151 0.0000 H 1 noname 0.0630 30 H10 -2.6300 2.6674 0.0000 H 1 noname 0.0630 31 H11 -0.1500 6.9628 0.0000 H 1 noname 0.0650 32 H12 -3.8700 4.8151 0.0000 H 1 noname 0.0650 33 H13 -2.9200 7.4651 0.9051 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 7 10 1 10 7 11 2 11 8 12 1 12 9 10 2 13 10 13 1 14 11 14 1 15 12 14 2 16 13 15 2 17 13 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 18 19 1 22 19 20 1 23 1 21 1 24 3 22 1 25 6 23 1 26 8 24 1 27 9 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 20 33 1 @SUBSTRUCTURE 1 noname 1