@MOLECULE DB01245 56 55 1 SMALL USER_CHARGES @ATOM 1 N1 6.0973 -4.2634 0.0000 N.4 1 noname 0.0063 2 C1 5.6100 -2.8850 0.0000 C.3 1 noname -0.0107 3 C2 7.5593 -4.2634 0.0000 C.3 1 noname -0.0215 4 C3 5.6100 -4.9526 -1.1937 C.3 1 noname -0.0215 5 C4 5.6100 -4.9526 1.1937 C.3 1 noname -0.0215 6 C5 4.0800 -2.8850 0.0000 C.3 1 noname -0.0045 7 C6 3.5700 -1.4425 0.0000 C.3 1 noname -0.0472 8 C7 2.0400 -1.4425 0.0000 C.3 1 noname -0.0530 9 C8 1.5300 0.0000 0.0000 C.3 1 noname -0.0533 10 C9 0.0000 0.0000 0.0000 C.3 1 noname -0.0533 11 C10 -0.5100 1.4425 0.0000 C.3 1 noname -0.0530 12 C11 -2.0400 1.4425 0.0000 C.3 1 noname -0.0472 13 C12 -2.5500 2.8850 0.0000 C.3 1 noname -0.0045 14 C13 -4.0800 2.8850 0.0000 C.3 1 noname -0.0107 15 N2 -4.5673 4.2634 0.0000 N.4 1 noname 0.0063 16 C14 -6.0293 4.2634 0.0000 C.3 1 noname -0.0215 17 C15 -4.0800 4.9526 1.1937 C.3 1 noname -0.0215 18 C16 -4.0800 4.9526 -1.1937 C.3 1 noname -0.0215 19 H1 5.9388 -2.4503 0.9440 H 1 noname 0.0940 20 H2 5.9388 -2.4503 -0.9440 H 1 noname 0.0940 21 H3 7.9227 -4.2634 1.0277 H 1 noname 0.0902 22 H4 7.9227 -5.1534 -0.5138 H 1 noname 0.0902 23 H5 7.9227 -3.3734 -0.5138 H 1 noname 0.0902 24 H6 5.6720 -6.0302 -1.0419 H 1 noname 0.0902 25 H7 4.5734 -4.6707 -1.3783 H 1 noname 0.0902 26 H8 6.2213 -4.6707 -2.0510 H 1 noname 0.0902 27 H9 5.6720 -6.0302 1.0419 H 1 noname 0.0902 28 H10 6.2213 -4.6707 2.0510 H 1 noname 0.0902 29 H11 4.5734 -4.6707 1.3783 H 1 noname 0.0902 30 H12 3.7653 -3.3300 -0.9440 H 1 noname 0.0332 31 H13 3.7653 -3.3300 0.9440 H 1 noname 0.0332 32 H14 3.8847 -0.9975 0.9440 H 1 noname 0.0269 33 H15 3.8847 -0.9975 -0.9440 H 1 noname 0.0269 34 H16 1.7253 -1.8875 -0.9440 H 1 noname 0.0266 35 H17 1.7253 -1.8875 0.9440 H 1 noname 0.0266 36 H18 1.8447 0.4450 0.9440 H 1 noname 0.0266 37 H19 1.8447 0.4450 -0.9440 H 1 noname 0.0266 38 H20 -0.3147 -0.4450 -0.9440 H 1 noname 0.0266 39 H21 -0.3147 -0.4450 0.9440 H 1 noname 0.0266 40 H22 -0.1953 1.8875 0.9440 H 1 noname 0.0266 41 H23 -0.1953 1.8875 -0.9440 H 1 noname 0.0266 42 H24 -2.3547 0.9975 -0.9440 H 1 noname 0.0269 43 H25 -2.3547 0.9975 0.9440 H 1 noname 0.0269 44 H26 -2.2353 3.3300 0.9440 H 1 noname 0.0332 45 H27 -2.2353 3.3300 -0.9440 H 1 noname 0.0332 46 H28 -4.4088 2.4503 -0.9440 H 1 noname 0.0940 47 H29 -4.4088 2.4503 0.9440 H 1 noname 0.0940 48 H30 -6.3927 4.2634 1.0277 H 1 noname 0.0902 49 H31 -6.3927 5.1534 -0.5138 H 1 noname 0.0902 50 H32 -6.3927 3.3734 -0.5138 H 1 noname 0.0902 51 H33 -3.7758 4.2175 1.9389 H 1 noname 0.0902 52 H34 -3.2265 5.5770 0.9297 H 1 noname 0.0902 53 H35 -4.8744 5.5770 1.6025 H 1 noname 0.0902 54 H36 -3.7758 4.2175 -1.9389 H 1 noname 0.0902 55 H37 -4.8744 5.5770 -1.6025 H 1 noname 0.0902 56 H38 -3.2265 5.5770 -0.9297 H 1 noname 0.0902 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 15 17 1 17 15 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 28 1 28 5 29 1 29 6 30 1 30 6 31 1 31 7 32 1 32 7 33 1 33 8 34 1 34 8 35 1 35 9 36 1 36 9 37 1 37 10 38 1 38 10 39 1 39 11 40 1 40 11 41 1 41 12 42 1 42 12 43 1 43 13 44 1 44 13 45 1 45 14 46 1 46 14 47 1 47 16 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 17 53 1 53 18 54 1 54 18 55 1 55 18 56 1 @SUBSTRUCTURE 1 noname 1