@MOLECULE DB02187 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.0269 -1.6187 0.6486 O.2 1 noname -0.2971 2 C1 4.1249 -1.0214 0.6645 C.2 1 noname 0.1372 3 C2 4.8775 -0.4604 -0.5433 C.3 1 noname 0.0327 4 C3 4.9865 -0.7059 1.9081 C.3 1 noname 0.0072 5 C4 5.4962 0.8066 0.1287 C.3 1 noname -0.0069 6 C5 3.8896 -0.0076 -1.6503 C.3 1 noname -0.0394 7 C6 5.8352 -1.5568 -1.1249 C.3 1 noname -0.0521 8 C7 6.0223 0.3624 1.5089 C.3 1 noname -0.0388 9 C8 6.2383 1.6195 -0.8501 C.2 1 noname -0.0684 10 C9 4.6078 0.9117 -2.6838 C.3 1 noname -0.0416 11 C10 7.5627 1.8582 -0.6964 C.2 1 noname -0.0737 12 C11 5.4516 2.0869 -2.0372 C.3 1 noname 0.0055 13 C12 8.4131 2.5721 -1.6251 C.3 1 noname -0.0090 14 C13 6.2912 2.8082 -3.0637 C.2 1 noname -0.0577 15 C14 7.7100 2.9995 -2.8617 C.2 1 noname -0.0371 16 C15 5.6820 3.3049 -4.2707 C.2 1 noname -0.0441 17 C16 8.5206 3.6037 -3.8587 C.2 1 noname -0.0248 18 C17 6.4920 3.8956 -5.2704 C.2 1 noname -0.0301 19 C18 7.8990 4.0332 -5.0690 C.2 1 noname 0.0002 20 O2 8.6562 4.5808 -6.0433 O.3 1 noname -0.2859 21 H1 4.3281 -0.2517 2.6486 H 1 noname 0.0346 22 H2 5.5402 -1.6120 2.1540 H 1 noname 0.0346 23 H3 4.8760 1.6647 0.3874 H 1 noname 0.0359 24 H4 3.5936 -0.9087 -2.1875 H 1 noname 0.0277 25 H5 3.1350 0.6064 -1.1585 H 1 noname 0.0277 26 H6 6.3080 -2.0980 -0.3054 H 1 noname 0.0241 27 H7 5.2614 -2.2528 -1.7369 H 1 noname 0.0241 28 H8 6.6020 -1.0818 -1.7369 H 1 noname 0.0241 29 H9 5.9335 1.2021 2.1980 H 1 noname 0.0277 30 H10 6.9856 -0.1281 1.3688 H 1 noname 0.0277 31 H11 5.3266 0.2692 -3.1924 H 1 noname 0.0276 32 H12 3.8088 1.3905 -3.2498 H 1 noname 0.0276 33 H13 7.9684 1.4515 0.2299 H 1 noname 0.0579 34 H14 4.7969 2.8577 -1.6307 H 1 noname 0.0398 35 H15 8.7066 3.4849 -1.1067 H 1 noname 0.0359 36 H16 9.1718 1.8534 -1.9350 H 1 noname 0.0359 37 H17 4.6057 3.2336 -4.4278 H 1 noname 0.0626 38 H18 9.5909 3.7342 -3.6992 H 1 noname 0.0653 39 H19 6.0324 4.2444 -6.1952 H 1 noname 0.0650 40 H20 9.0610 3.8833 -6.5641 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 9 11 2 12 9 12 1 13 12 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 15 2 19 15 17 1 20 16 18 2 21 17 19 2 22 18 19 1 23 19 20 1 24 4 21 1 25 4 22 1 26 5 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 @SUBSTRUCTURE 1 noname 1