@MOLECULE DB01355 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7538 4.2088 1.4116 O.2 1 noname -0.2786 2 C1 -2.3576 3.0490 1.6571 C.2 1 noname 0.0417 3 N1 -1.2901 2.7832 2.6848 N.3 1 noname 0.0901 4 N2 -2.9192 1.8692 0.9474 N.3 1 noname 0.0856 5 C2 -0.2870 1.7561 2.2311 C.2 1 noname 0.0986 6 C3 -1.2356 3.4271 3.9380 C.3 1 noname 0.0035 7 C4 -1.8210 0.9947 0.4782 C.2 1 noname 0.0949 8 O2 0.9466 1.9334 2.3276 O.2 1 noname -0.2804 9 C5 -0.9045 0.4502 1.6298 C.3 1 noname 0.1363 10 O3 -1.6399 0.7153 -0.7266 O.2 1 noname -0.2818 11 C6 -1.6863 -0.3894 2.6061 C.2 1 noname -0.0623 12 C7 0.3755 -0.1790 1.0270 C.3 1 noname -0.0389 13 C8 -2.5884 0.2607 3.3829 C.2 1 noname -0.0722 14 C9 -1.5960 -1.8764 2.6850 C.3 1 noname -0.0305 15 C10 -3.5347 -0.3113 4.3312 C.3 1 noname -0.0347 16 C11 -2.7600 -2.5871 3.4421 C.3 1 noname -0.0492 17 C12 -3.2141 -1.7904 4.6884 C.3 1 noname -0.0495 18 H1 -3.9026 1.6884 0.8050 H 1 noname 0.1414 19 H2 -1.2011 2.6787 4.7298 H 1 noname 0.0404 20 H3 -0.3426 4.0501 3.9878 H 1 noname 0.0404 21 H4 -2.1208 4.0501 4.0652 H 1 noname 0.0404 22 H5 1.0349 -0.5031 1.8321 H 1 noname 0.0249 23 H6 0.1036 -1.0371 0.4122 H 1 noname 0.0249 24 H7 0.8889 0.5603 0.4122 H 1 noname 0.0249 25 H8 -2.5495 1.3394 3.2314 H 1 noname 0.0575 26 H9 -1.6568 -2.2091 1.6488 H 1 noname 0.0313 27 H10 -0.6931 -2.0649 3.2658 H 1 noname 0.0313 28 H11 -3.4069 0.2758 5.2406 H 1 noname 0.0309 29 H12 -4.4911 -0.3051 3.8084 H 1 noname 0.0309 30 H13 -3.6110 -2.5932 2.7611 H 1 noname 0.0270 31 H14 -2.3545 -3.5273 3.8160 H 1 noname 0.0270 32 H15 -2.3589 -1.7665 5.3639 H 1 noname 0.0270 33 H16 -4.1525 -2.2399 5.0130 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 7 10 2 10 7 9 1 11 9 11 1 12 9 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 16 17 1 19 4 18 1 20 6 19 1 21 6 20 1 22 6 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 @SUBSTRUCTURE 1 noname 1