@MOLECULE DB00931 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.5419 -0.7957 -1.4444 O.2 1 noname -0.2916 2 C1 1.5885 -0.3305 -0.2851 C.2 1 noname 0.0945 3 C2 0.5614 -0.6571 0.7312 C.2 1 noname 0.0147 4 C3 2.6568 0.5639 0.1433 C.2 1 noname 0.0824 5 C4 -0.3700 -1.6851 0.4200 C.2 1 noname 0.0377 6 C5 0.4909 0.0479 1.9904 C.2 1 noname 0.0045 7 C6 3.6958 0.6776 -0.6940 C.2 1 noname 0.0186 8 C7 2.6663 1.3149 1.4166 C.3 1 noname 0.0417 9 O2 -0.3061 -2.3396 -0.7590 O.3 1 noname -0.2782 10 C8 -1.3768 -2.0114 1.3834 C.2 1 noname -0.0244 11 C9 1.4064 1.1648 2.3328 C.2 1 noname -0.0396 12 C10 -0.5228 -0.2781 2.9393 C.2 1 noname -0.0530 13 O3 3.6995 -0.0969 -1.7628 O.3 1 noname -0.2808 14 C11 4.8276 1.5896 -0.5219 C.3 1 noname 0.1809 15 C12 3.2293 2.7703 1.2591 C.3 1 noname 0.0736 16 C13 -1.4559 -1.3148 2.6312 C.2 1 noname -0.0327 17 C14 1.1711 1.9854 3.3527 C.2 1 noname -0.0717 18 O4 5.8309 1.0015 0.3127 O.3 1 noname -0.3745 19 C15 5.4345 1.7302 -1.9513 C.2 1 noname 0.1596 20 C16 4.3494 2.9458 0.1583 C.3 1 noname 0.0501 21 O5 3.7242 3.1834 2.5283 O.3 1 noname -0.3915 22 O6 6.3667 1.0092 -2.3679 O.2 1 noname -0.2749 23 C17 4.8216 2.7728 -2.7565 C.2 1 noname 0.1165 24 C18 3.8075 4.0244 -0.8347 C.3 1 noname 0.0656 25 C19 4.1060 3.7872 -2.2414 C.2 1 noname 0.0370 26 C20 4.9808 2.7193 -4.1061 C.2 1 noname 0.0503 27 N1 4.3225 5.3431 -0.4474 N.3 1 noname -0.3000 28 O7 3.6214 4.6628 -3.1022 O.3 1 noname -0.2817 29 O8 5.1108 1.6147 -4.6768 O.2 1 noname -0.2893 30 N2 4.9983 3.8505 -4.8241 N.3 1 noname -0.0816 31 C21 5.7837 5.3278 -0.4913 C.3 1 noname -0.0129 32 C22 3.8790 5.6602 0.9092 C.3 1 noname -0.0129 33 H1 3.4103 0.7311 1.9586 H 1 noname 0.0431 34 H2 -0.3147 -3.2864 -0.6003 H 1 noname 0.2182 35 H3 -2.0941 -2.8021 1.1636 H 1 noname 0.0650 36 H4 -0.5835 0.2576 3.8867 H 1 noname 0.0629 37 H5 3.6986 -1.0176 -1.4909 H 1 noname 0.2179 38 H6 2.4111 3.4443 1.0058 H 1 noname 0.0615 39 H7 -2.2316 -1.5755 3.3513 H 1 noname 0.0623 40 H8 1.9946 2.3216 3.9828 H 1 noname 0.0541 41 H9 0.1549 2.3216 3.5585 H 1 noname 0.0541 42 H10 5.5999 1.1369 1.2346 H 1 noname 0.2120 43 H11 5.2772 3.3008 0.6068 H 1 noname 0.0389 44 H12 3.9310 2.4102 3.0583 H 1 noname 0.2104 45 H13 2.7177 4.0222 -0.8135 H 1 noname 0.0544 46 H14 3.2181 5.3914 -2.6246 H 1 noname 0.2178 47 H15 5.8795 4.2633 -5.0947 H 1 noname 0.1274 48 H16 4.1303 4.2904 -5.0947 H 1 noname 0.1274 49 H17 6.1778 5.3237 0.5249 H 1 noname 0.0394 50 H18 6.1221 4.4342 -1.0159 H 1 noname 0.0394 51 H19 6.1408 6.2141 -1.0159 H 1 noname 0.0394 52 H20 3.6996 4.7358 1.4582 H 1 noname 0.0394 53 H21 4.6494 6.2406 1.4169 H 1 noname 0.0394 54 H22 2.9575 6.2406 0.8638 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 1 15 8 11 1 16 10 16 2 17 11 17 2 18 12 16 1 19 14 18 1 20 14 19 1 21 14 20 1 22 15 21 1 23 15 20 1 24 19 22 2 25 19 23 1 26 20 24 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 25 28 1 32 26 29 2 33 26 30 1 34 27 31 1 35 27 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 12 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 24 45 1 49 28 46 1 50 30 47 1 51 30 48 1 52 31 49 1 53 31 50 1 54 31 51 1 55 32 52 1 56 32 53 1 57 32 54 1 @SUBSTRUCTURE 1 noname 1