@MOLECULE DB01549 40 42 1 SMALL USER_CHARGES @ATOM 1 N1 -0.0550 -1.9720 -0.8759 N.3 1 noname -0.2935 2 C1 -0.7721 -0.7517 -0.2502 C.3 1 noname 0.0461 3 C2 1.1326 -1.7231 -1.7419 C.3 1 noname -0.0009 4 C3 -0.7483 -3.0674 -1.5884 C.3 1 noname -0.0009 5 C4 0.2616 0.0062 0.6013 C.2 1 noname -0.0460 6 C5 -1.8918 -1.1922 0.7792 C.3 1 noname -0.0304 7 C6 -1.3576 0.0788 -1.4933 C.3 1 noname -0.0304 8 C7 1.6464 -3.1152 -2.0525 C.3 1 noname -0.0391 9 C8 0.3587 -3.9312 -2.2281 C.3 1 noname -0.0391 10 C9 1.3013 -0.7088 1.3350 C.2 1 noname -0.0514 11 C10 0.3349 1.4519 0.6082 C.2 1 noname -0.0514 12 C11 -3.3331 -1.3144 0.2133 C.3 1 noname -0.0512 13 C12 -2.6932 0.8310 -1.3031 C.3 1 noname -0.0512 14 C13 2.4104 -0.0323 1.9207 C.2 1 noname -0.0590 15 C14 1.4093 2.1572 1.2120 C.2 1 noname -0.0590 16 C15 -3.7604 -0.0308 -0.5737 C.3 1 noname -0.0531 17 C16 2.4471 1.3887 1.8363 C.2 1 noname -0.0612 18 H1 0.7788 -1.2746 -2.6703 H 1 noname 0.0430 19 H2 1.8815 -1.2092 -1.1392 H 1 noname 0.0430 20 H3 -1.2517 -3.6674 -0.8303 H 1 noname 0.0430 21 H4 -1.3252 -2.6064 -2.3901 H 1 noname 0.0430 22 H5 -1.6258 -2.2024 1.0905 H 1 noname 0.0289 23 H6 -1.9465 -0.3913 1.5165 H 1 noname 0.0289 24 H7 -0.6333 0.8700 -1.6869 H 1 noname 0.0289 25 H8 -1.5771 -0.6597 -2.2644 H 1 noname 0.0289 26 H9 2.1605 -3.0766 -3.0128 H 1 noname 0.0280 27 H10 2.1679 -3.4850 -1.1696 H 1 noname 0.0280 28 H11 0.4589 -4.8392 -1.6335 H 1 noname 0.0280 29 H12 0.1534 -3.9992 -3.2964 H 1 noname 0.0280 30 H13 1.2474 -1.7913 1.4502 H 1 noname 0.0626 31 H14 -0.4553 2.0364 0.1371 H 1 noname 0.0626 32 H15 -3.3053 -2.1262 -0.5135 H 1 noname 0.0267 33 H16 -3.9935 -1.3794 1.0781 H 1 noname 0.0267 34 H17 -2.4748 1.6698 -0.6422 H 1 noname 0.0267 35 H18 -3.0814 1.0134 -2.3052 H 1 noname 0.0267 36 H19 3.2069 -0.5854 2.4184 H 1 noname 0.0622 37 H20 1.4363 3.2468 1.1968 H 1 noname 0.0622 38 H21 -4.4004 -0.4003 -1.3749 H 1 noname 0.0266 39 H22 -4.1686 0.6346 0.1871 H 1 noname 0.0266 40 H23 3.3032 1.9085 2.2665 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 7 13 1 13 8 9 1 14 10 14 1 15 11 15 2 16 12 16 1 17 13 16 1 18 14 17 2 19 15 17 1 20 3 18 1 21 3 19 1 22 4 20 1 23 4 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 17 40 1 @SUBSTRUCTURE 1 noname 1