@MOLECULE DB03890 60 61 1 SMALL USER_CHARGES @ATOM 1 S1 3.5450 -1.3153 2.7199 S 1 noname -0.0650 2 O1 3.5079 -0.5275 4.1006 O.2 1 noname -0.1943 3 O2 4.8041 -0.8408 1.8727 O.2 1 noname -0.1943 4 N1 2.0949 -0.9901 1.8305 N.3 1 noname 0.0031 5 C1 3.6689 -3.0822 3.0404 C.3 1 noname 0.0602 6 C2 0.9568 -1.6261 2.5016 C.3 1 noname 0.0423 7 C3 -0.2960 -1.3143 1.6857 C.3 1 noname 0.0438 8 C4 1.1549 -3.1497 2.4583 C.3 1 noname -0.0215 9 N2 -0.3487 -2.4585 0.7514 N.3 1 noname -0.0669 10 C5 -1.5946 -1.2084 2.5006 C.3 1 noname 0.0345 11 C6 0.4040 -3.6263 1.2172 C.3 1 noname 0.0081 12 C7 -0.4392 -2.2694 -0.7020 C.2 1 noname 0.0179 13 C8 -1.4574 -0.0900 3.5356 C.2 1 noname 0.1263 14 C9 -2.6852 -0.9151 1.6235 C.3 1 noname -0.0360 15 O3 -0.9243 -3.1404 -1.4560 O.2 1 noname -0.2977 16 C10 0.0632 -1.0245 -1.2019 C.2 1 noname 0.0209 17 O4 -1.5620 -0.3429 4.7245 O.2 1 noname -0.3045 18 C11 -3.9781 -0.8098 2.4348 C.3 1 noname -0.0620 19 C12 -2.4221 0.4118 0.9086 C.3 1 noname -0.0620 20 C13 -0.3266 -0.7334 -2.4332 C.2 1 noname -0.0307 21 C14 0.1187 0.3811 -3.2186 C.3 1 noname 0.0168 22 N3 0.0139 0.0983 -4.6703 N.3 1 noname -0.2996 23 C15 0.9296 -1.0007 -5.1578 C.3 1 noname -0.0015 24 C16 0.0163 1.3960 -5.4303 C.3 1 noname -0.0015 25 C17 2.2440 -0.5500 -5.8470 C.3 1 noname -0.0403 26 C18 0.8078 1.4736 -6.7780 C.3 1 noname -0.0403 27 C19 2.0642 0.5582 -6.9169 C.3 1 noname -0.0509 28 H1 1.9254 -0.4679 0.9827 H 1 noname 0.1442 29 H2 3.6811 -3.2563 4.1163 H 1 noname 0.0440 30 H3 2.8124 -3.5923 2.5995 H 1 noname 0.0440 31 H4 4.5880 -3.4679 2.5995 H 1 noname 0.0440 32 H5 0.9013 -1.2428 3.5205 H 1 noname 0.0496 33 H6 -0.2256 -0.3475 1.1871 H 1 noname 0.0496 34 H7 2.2152 -3.3415 2.2934 H 1 noname 0.0297 35 H8 0.6531 -3.5740 3.3279 H 1 noname 0.0297 36 H9 -1.8449 -2.1561 2.9774 H 1 noname 0.0399 37 H10 1.1353 -3.8638 0.4446 H 1 noname 0.0436 38 H11 -0.3261 -4.3748 1.5251 H 1 noname 0.0436 39 H12 -1.2694 0.9770 3.4158 H 1 noname 0.1044 40 H13 -2.7294 -1.7430 0.9158 H 1 noname 0.0305 41 H14 0.7129 -0.3299 -0.6693 H 1 noname 0.0671 42 H15 -3.7419 -0.8290 3.4987 H 1 noname 0.0233 43 H16 -4.4844 0.1244 2.1918 H 1 noname 0.0233 44 H17 -4.6289 -1.6497 2.1918 H 1 noname 0.0233 45 H18 -2.2663 1.1979 1.6475 H 1 noname 0.0233 46 H19 -1.5333 0.3183 0.2846 H 1 noname 0.0233 47 H20 -3.2793 0.6645 0.2846 H 1 noname 0.0233 48 H21 -1.0521 -1.4487 -2.8207 H 1 noname 0.0591 49 H22 -0.5764 1.1922 -3.0019 H 1 noname 0.0475 50 H23 1.1789 0.4970 -2.9932 H 1 noname 0.0475 51 H24 1.2344 -1.5287 -4.2542 H 1 noname 0.0430 52 H25 0.3553 -1.5200 -5.9250 H 1 noname 0.0430 53 H26 -1.0302 1.5469 -5.6951 H 1 noname 0.0430 54 H27 0.5141 2.0936 -4.7567 H 1 noname 0.0430 55 H28 2.8513 -0.1035 -5.0596 H 1 noname 0.0279 56 H29 2.6083 -1.4241 -6.3867 H 1 noname 0.0279 57 H30 0.1125 1.1182 -7.5384 H 1 noname 0.0279 58 H31 1.1926 2.4924 -6.8249 H 1 noname 0.0279 59 H32 2.9193 1.2210 -6.7846 H 1 noname 0.0267 60 H33 1.9288 0.0244 -7.8576 H 1 noname 0.0267 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 9 11 1 13 10 13 1 14 10 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 14 18 1 19 14 19 1 20 16 20 2 21 20 21 1 22 21 22 1 23 22 23 1 24 22 24 1 25 23 25 1 26 24 26 1 27 25 27 1 28 26 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 13 39 1 41 14 40 1 42 16 41 1 43 18 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 19 47 1 49 20 48 1 50 21 49 1 51 21 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 27 59 1 61 27 60 1 @SUBSTRUCTURE 1 noname 1