@MOLECULE DB06971 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 1.2820 8.3741 -1.8957 O.2 1 noname -0.2792 2 C1 0.2950 7.7175 -1.4994 C.2 1 noname 0.0026 3 N1 0.4079 6.3988 -1.2896 N.3 1 noname -0.0523 4 N2 -0.8761 8.3322 -1.2844 N.3 1 noname 0.0145 5 C2 1.6450 5.8517 -0.8917 C.3 1 noname 0.0309 6 C3 -0.7104 5.5584 -1.4667 C.3 1 noname -0.0043 7 O2 -1.1965 9.3823 -1.9805 O.3 1 noname -0.3134 8 C4 1.5022 4.3378 -0.7220 C.3 1 noname 0.0666 9 O3 2.7480 3.7868 -0.3213 O.3 1 noname -0.2740 10 C5 2.6220 2.4510 -0.1716 C.2 1 noname 0.0023 11 C6 2.8586 1.6055 -1.2492 C.2 1 noname -0.0260 12 C7 2.2556 1.9213 1.0601 C.2 1 noname -0.0260 13 C8 2.7288 0.2302 -1.0950 C.2 1 noname -0.0366 14 C9 2.1258 0.5460 1.2143 C.2 1 noname -0.0366 15 C10 2.3624 -0.2996 0.1367 C.2 1 noname -0.0518 16 C11 2.2326 -1.6749 0.2909 C.2 1 noname -0.0295 17 C12 1.8662 -2.2047 1.5226 C.2 1 noname -0.0355 18 C13 2.4693 -2.5204 -0.7867 C.2 1 noname -0.0355 19 C14 1.7364 -3.5800 1.6768 C.2 1 noname -0.0132 20 C15 2.3395 -3.8958 -0.6326 C.2 1 noname -0.0132 21 C16 1.9731 -4.4255 0.5992 C.2 1 noname -0.0064 22 C17 1.8525 -5.7039 0.7425 C.1 1 noname 0.0595 23 N3 1.7453 -6.8398 0.8698 N.1 1 noname -0.1841 24 H1 -1.5268 7.9992 -0.5874 H 1 noname 0.1655 25 H2 2.3238 6.0377 -1.7240 H 1 noname 0.0460 26 H3 1.8509 6.2853 0.0869 H 1 noname 0.0460 27 H4 -1.1017 5.2643 -0.4928 H 1 noname 0.0399 28 H5 -1.4816 6.0921 -2.0221 H 1 noname 0.0399 29 H6 -0.4122 4.6692 -2.0221 H 1 noname 0.0399 30 H7 -1.4167 10.1044 -1.3875 H 1 noname 0.2380 31 H8 0.8219 4.1540 0.1096 H 1 noname 0.0585 32 H9 1.2948 3.9064 -1.7013 H 1 noname 0.0585 33 H10 3.1460 2.0209 -2.2151 H 1 noname 0.0650 34 H11 2.0700 2.5843 1.9051 H 1 noname 0.0650 35 H12 2.9144 -0.4329 -1.9400 H 1 noname 0.0630 36 H13 1.8384 0.1305 2.1802 H 1 noname 0.0630 37 H14 1.6807 -1.5416 2.3676 H 1 noname 0.0629 38 H15 2.7566 -2.1050 -1.7526 H 1 noname 0.0629 39 H16 1.4491 -3.9954 2.6426 H 1 noname 0.0636 40 H17 2.5251 -4.5588 -1.4776 H 1 noname 0.0636 @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 1 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 12 14 2 14 13 15 2 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 3 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 @SUBSTRUCTURE 1 noname 1