@MOLECULE 119081315 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1220 1.2795 -4.4804 O.3 1 noname -0.2771 2 N1 -0.5522 -0.3905 -1.4151 N.3 1 noname -0.2811 3 C1 0.1537 -0.4200 -0.0985 C.3 1 noname 0.0563 4 C2 -1.2115 -1.1171 -0.2870 C.3 1 noname 0.0563 5 C3 -1.2064 -2.6053 -0.4262 C.2 1 noname -0.0320 6 C4 1.3783 -1.2689 -0.0709 C.2 1 noname -0.0320 7 C5 -1.1444 0.9203 -1.7439 C.3 1 noname 0.0249 8 C6 0.0340 -3.3647 -0.4444 C.2 1 noname -0.0304 9 C7 1.3227 -2.7046 -0.2712 C.2 1 noname -0.0304 10 C8 -2.4632 -3.2809 -0.5728 C.2 1 noname -0.0471 11 C9 2.6296 -0.6041 0.1609 C.2 1 noname -0.0471 12 C10 -1.8068 0.8431 -3.0427 C.2 1 noname -0.0390 13 C11 -0.0353 -4.8050 -0.6191 C.2 1 noname -0.0445 14 C12 2.5594 -3.4569 -0.2371 C.2 1 noname -0.0445 15 C13 3.8018 -1.4061 0.1856 C.2 1 noname -0.0576 16 C14 -2.4599 -4.6994 -0.7383 C.2 1 noname -0.0576 17 C15 3.7948 -2.8092 -0.0010 C.2 1 noname -0.0567 18 C16 -1.2706 -5.4795 -0.7657 C.2 1 noname -0.0567 19 C17 -3.1687 1.1018 -3.1447 C.2 1 noname -0.0226 20 C18 -1.0755 0.5109 -4.1771 C.2 1 noname -0.0641 21 C19 -3.7993 1.0283 -4.3813 C.2 1 noname 0.0018 22 C20 -1.7061 0.4374 -5.4137 C.2 1 noname -0.0498 23 C21 -3.0680 0.6961 -5.5157 C.2 1 noname -0.0305 24 C22 -5.8477 0.0717 -4.3045 C.3 1 noname 0.0423 25 H1 -2.0332 -0.6269 0.2586 H 1 noname 0.0538 26 H2 0.1206 0.4749 0.5527 H 1 noname 0.0538 27 H3 -1.8730 1.1918 -0.9800 H 1 noname 0.0481 28 H4 -0.3587 1.6749 -1.7810 H 1 noname 0.0481 29 H5 2.6751 0.4050 0.3024 H 1 noname 0.0626 30 H6 -3.3399 -2.7597 -0.5592 H 1 noname 0.0626 31 H7 2.5397 -4.4660 -0.3851 H 1 noname 0.0629 32 H8 0.8299 -5.3448 -0.6366 H 1 noname 0.0629 33 H9 -3.3551 -5.1771 -0.8420 H 1 noname 0.0622 34 H10 4.6976 -0.9457 0.3465 H 1 noname 0.0622 35 H11 -1.3071 -6.4916 -0.8871 H 1 noname 0.0622 36 H12 4.6633 -3.3429 0.0341 H 1 noname 0.0622 37 H13 -3.7053 1.3455 -2.3122 H 1 noname 0.0653 38 H14 -0.0761 0.3211 -4.1022 H 1 noname 0.0626 39 H15 -1.1695 0.1936 -6.2461 H 1 noname 0.0623 40 H16 -3.5308 0.6421 -6.4231 H 1 noname 0.0650 41 H17 -6.9157 0.2745 -4.3845 H 1 noname 0.0535 42 H18 -5.6294 -0.3434 -3.3205 H 1 noname 0.0535 43 H19 -5.5550 -0.6433 -5.0734 H 1 noname 0.0535 @BOND 1 1 21 1 2 1 24 1 3 2 3 1 4 2 4 1 5 2 7 1 6 3 4 1 7 3 6 1 8 3 26 1 9 4 5 1 10 4 25 1 11 5 8 1 12 5 10 2 13 6 9 1 14 6 11 2 15 7 12 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 13 2 20 9 14 2 21 10 16 1 22 10 30 1 23 11 15 1 24 11 29 1 25 12 19 2 26 12 20 1 27 13 18 1 28 13 32 1 29 14 17 1 30 14 31 1 31 15 17 2 32 15 34 1 33 16 18 2 34 16 33 1 35 17 36 1 36 18 35 1 37 19 21 1 38 19 37 1 39 20 22 2 40 20 38 1 41 21 23 2 42 22 23 1 43 22 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 24 43 1 @SUBSTRUCTURE 1 noname 1