@MOLECULE 72941666 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.8916 0.5714 -0.3234 O.3 1 noname 0.0000 2 O2 -0.1474 3.5332 -1.9230 O.3 1 noname 0.0000 3 O3 -0.4549 -2.5945 -3.1978 O.3 1 noname 0.0000 4 N1 1.1354 -0.3460 -1.5989 N.2 1 noname 0.0000 5 C1 3.4534 1.8613 -0.1100 C.3 1 noname 0.0000 6 C2 2.3190 2.8337 -0.5422 C.3 1 noname 0.0000 7 C3 4.8544 1.9723 -0.8117 C.3 1 noname 0.0000 8 C4 1.3804 1.9271 -1.1773 C.2 1 noname 0.0000 9 C5 1.7621 0.6641 -1.0556 C.2 1 noname 0.0000 10 C6 0.2399 2.2370 -1.8333 C.2 1 noname 0.0000 11 C7 -0.0636 -0.2053 -2.2982 C.2 1 noname 0.0000 12 C8 -0.5030 1.1757 -2.4276 C.2 1 noname 0.0000 13 C9 5.8655 0.9365 -0.2070 C.3 1 noname 0.0000 14 C10 4.7952 1.8240 -2.3678 C.3 1 noname 0.0000 15 C11 1.8398 -1.5438 -1.4371 C.3 1 noname 0.0000 16 C12 -0.8535 -1.2609 -2.9263 C.2 1 noname 0.0000 17 C13 -1.6623 1.5042 -3.1899 C.2 1 noname 0.0000 18 C14 -2.0547 -0.8615 -3.5926 C.2 1 noname 0.0000 19 C15 -2.4369 0.4877 -3.7502 C.2 1 noname 0.0000 20 C16 -0.9910 3.9204 -0.8221 C.3 1 noname 0.0000 21 C17 -0.5504 -3.8193 -2.3692 C.3 1 noname 0.0000 22 H1 3.6174 1.9659 0.9689 H 1 noname 0.0000 23 H2 1.8287 3.3089 0.3204 H 1 noname 0.0000 24 H3 2.6842 3.5981 -1.2338 H 1 noname 0.0000 25 H4 5.2225 2.9753 -0.5722 H 1 noname 0.0000 26 H5 5.7924 1.9518 -2.7886 H 1 noname 0.0000 27 H6 6.8482 1.0400 -0.6655 H 1 noname 0.0000 28 H7 5.5322 -0.0879 -0.3787 H 1 noname 0.0000 29 H8 5.9978 1.0700 0.8692 H 1 noname 0.0000 30 H9 4.1521 2.5713 -2.8387 H 1 noname 0.0000 31 H10 4.4359 0.8343 -2.6552 H 1 noname 0.0000 32 H11 1.8327 -1.8592 -0.3966 H 1 noname 0.0000 33 H12 1.4825 -2.3311 -2.0562 H 1 noname 0.0000 34 H13 2.8758 -1.4431 -1.7547 H 1 noname 0.0000 35 H14 -1.9434 2.4913 -3.3466 H 1 noname 0.0000 36 H15 -2.6621 -1.5617 -4.0315 H 1 noname 0.0000 37 H16 -3.2773 0.7535 -4.3044 H 1 noname 0.0000 38 H17 -1.2411 4.9572 -1.0011 H 1 noname 0.0000 39 H18 -1.9140 3.3369 -0.7822 H 1 noname 0.0000 40 H19 -0.4837 3.8523 0.1428 H 1 noname 0.0000 41 H20 -1.0847 -4.6232 -2.8767 H 1 noname 0.0000 42 H21 -1.0237 -3.7103 -1.4218 H 1 noname 0.0000 43 H22 0.4487 -4.2218 -2.1738 H 1 noname 0.0000 @BOND 1 1 5 1 2 1 9 1 3 2 10 1 4 2 20 1 5 3 16 1 6 3 21 1 7 4 9 2 8 4 11 1 9 4 15 1 10 5 6 1 11 5 7 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 13 1 17 7 14 1 18 7 25 1 19 8 9 1 20 8 10 2 21 10 12 1 22 11 12 2 23 11 16 1 24 12 17 1 25 13 27 1 26 13 28 1 27 13 29 1 28 14 26 1 29 14 30 1 30 14 31 1 31 15 32 1 32 15 33 1 33 15 34 1 34 16 18 2 35 17 19 2 36 17 35 1 37 18 19 1 38 18 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1