@MOLECULE 91864443 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9348 4.5886 0.5974 O.3 1 noname 0.0000 2 O2 -4.3343 2.2217 0.7196 O.3 1 noname 0.0000 3 O3 3.3167 -3.8078 -0.5573 O.3 1 noname 0.0000 4 O4 1.8884 -6.2174 -0.5606 O.3 1 noname 0.0000 5 N1 1.1403 -0.3097 -0.0082 N.2 1 noname 0.0000 6 C1 1.9791 0.8136 0.2016 C.3 1 noname 0.0000 7 C2 1.3104 2.2197 0.1923 C.3 1 noname 0.0000 8 C3 -0.1843 -0.2834 0.0006 C.2 1 noname 0.0000 9 C4 -0.1705 2.1767 0.2770 C.2 1 noname 0.0000 10 C5 -0.8997 0.9249 0.2423 C.2 1 noname 0.0000 11 C6 1.8316 -1.4036 -0.2596 C.2 1 noname 0.0000 12 C7 -0.8678 -1.4405 -0.3133 C.2 1 noname 0.0000 13 C8 1.2216 -2.6006 -0.5639 C.2 1 noname 0.0000 14 C9 -0.2052 -2.6051 -0.6068 C.2 1 noname 0.0000 15 C10 -0.8505 3.4305 0.3760 C.2 1 noname 0.0000 16 C11 -2.3283 0.9504 0.4131 C.2 1 noname 0.0000 17 C12 -2.2680 3.4181 0.5086 C.2 1 noname 0.0000 18 C13 -2.9953 2.1963 0.5494 C.2 1 noname 0.0000 19 C14 1.9668 -3.8134 -0.5777 C.2 1 noname 0.0000 20 C15 -0.9423 -3.8169 -0.7256 C.2 1 noname 0.0000 21 C16 1.2269 -5.0418 -0.6142 C.2 1 noname 0.0000 22 C17 -0.1995 -5.0412 -0.7064 C.2 1 noname 0.0000 23 C18 -3.2935 5.0289 -0.7041 C.3 1 noname 0.0000 24 C19 -4.6361 2.1752 2.1064 C.3 1 noname 0.0000 25 C20 3.8100 -3.7782 -1.8885 C.3 1 noname 0.0000 26 C21 2.0340 -6.6173 0.7941 C.3 1 noname 0.0000 27 H1 2.5367 0.6825 1.1289 H 1 noname 0.0000 28 H2 2.7855 0.7833 -0.5312 H 1 noname 0.0000 29 H3 1.6074 2.7574 -0.7081 H 1 noname 0.0000 30 H4 1.7089 2.8540 0.9841 H 1 noname 0.0000 31 H5 2.8203 -1.3636 -0.2289 H 1 noname 0.0000 32 H6 -1.8577 -1.4298 -0.3268 H 1 noname 0.0000 33 H7 -0.3341 4.3099 0.3522 H 1 noname 0.0000 34 H8 -2.8582 0.0791 0.4362 H 1 noname 0.0000 35 H9 -1.9578 -3.8135 -0.8206 H 1 noname 0.0000 36 H10 -0.6978 -5.9296 -0.7594 H 1 noname 0.0000 37 H11 -5.7172 2.1957 2.2438 H 1 noname 0.0000 38 H12 -4.2327 1.2580 2.5354 H 1 noname 0.0000 39 H13 -4.1902 3.0361 2.6044 H 1 noname 0.0000 40 H14 -3.8319 5.9739 -0.6324 H 1 noname 0.0000 41 H15 -3.9314 4.2823 -1.1772 H 1 noname 0.0000 42 H16 -2.3926 5.1683 -1.3016 H 1 noname 0.0000 43 H17 4.8999 -3.7736 -1.8720 H 1 noname 0.0000 44 H18 3.4585 -4.6589 -2.4260 H 1 noname 0.0000 45 H19 3.4505 -2.8793 -2.3893 H 1 noname 0.0000 46 H20 2.5681 -7.5664 0.8374 H 1 noname 0.0000 47 H21 1.0491 -6.7336 1.2465 H 1 noname 0.0000 48 H22 2.5965 -5.8587 1.3384 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 23 1 3 2 18 1 4 2 24 1 5 3 19 1 6 3 25 1 7 4 21 1 8 4 26 1 9 5 6 1 10 5 8 2 11 5 11 1 12 6 7 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 12 1 20 9 10 1 21 9 15 2 22 10 16 2 23 11 13 2 24 11 31 1 25 12 14 2 26 12 32 1 27 13 14 1 28 13 19 1 29 14 20 1 30 15 17 1 31 15 33 1 32 16 18 1 33 16 34 1 34 17 18 2 35 19 21 2 36 20 22 2 37 20 35 1 38 21 22 1 39 22 36 1 40 23 40 1 41 23 41 1 42 23 42 1 43 24 37 1 44 24 38 1 45 24 39 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1