@MOLECULE 72941618 53 58 1 SMALL USER_CHARGES @ATOM 1 S1 0.6484 -2.6969 1.3903 S.3 1 noname 0.0000 2 O1 1.1060 -2.3312 -4.5308 O.3 1 noname 0.0000 3 O2 -0.2985 -1.8473 -1.6698 O.3 1 noname 0.0000 4 N1 -1.5691 -3.9416 -5.0319 N.3 1 noname 0.0000 5 C1 -0.3369 -4.4102 -4.3641 C.3 1 noname 0.0000 6 C2 -1.4202 -2.4656 -5.0998 C.3 1 noname 0.0000 7 C3 0.6969 -3.5602 -5.1589 C.3 1 noname 0.0000 8 C4 0.0493 -2.2253 -5.5242 C.3 1 noname 0.0000 9 C5 -1.7232 -1.8846 -3.7027 C.3 1 noname 0.0000 10 C6 -0.3795 -4.1083 -2.8358 C.3 1 noname 0.0000 11 C7 -1.0918 -2.7316 -2.5238 C.3 1 noname 0.0000 12 C8 -1.6273 -4.4884 -6.3866 C.3 1 noname 0.0000 13 C9 -2.7850 -4.3572 -4.3345 C.3 1 noname 0.0000 14 C10 -1.0177 -0.8741 -0.8479 C.3 1 noname 0.0000 15 C11 -0.1248 0.2111 -0.3012 C.2 1 noname 0.0000 16 C12 -1.7590 -1.6271 0.2108 C.2 1 noname 0.0000 17 C13 1.1044 -0.0748 0.4032 C.2 1 noname 0.0000 18 C14 -1.0847 -2.5415 1.1175 C.2 1 noname 0.0000 19 C15 -0.4953 1.5828 -0.5173 C.2 1 noname 0.0000 20 C16 -3.1889 -1.5579 0.2177 C.2 1 noname 0.0000 21 C17 1.6502 -1.4373 0.5291 C.3 1 noname 0.0000 22 C18 1.9307 0.9704 0.9113 C.2 1 noname 0.0000 23 C19 -1.8336 -3.4467 1.9175 C.2 1 noname 0.0000 24 C20 0.3396 2.6251 -0.0309 C.2 1 noname 0.0000 25 C21 -3.9266 -2.4477 1.0456 C.2 1 noname 0.0000 26 C22 1.5312 2.3193 0.6825 C.2 1 noname 0.0000 27 C23 -3.2551 -3.3946 1.8666 C.2 1 noname 0.0000 28 H1 -0.1620 -5.4753 -4.5165 H 1 noname 0.0000 29 H2 -2.1036 -2.0162 -5.8203 H 1 noname 0.0000 30 H3 1.6981 -3.9406 -5.3612 H 1 noname 0.0000 31 H4 0.2767 -2.2494 -6.5900 H 1 noname 0.0000 32 H5 -2.8022 -1.8164 -3.5637 H 1 noname 0.0000 33 H6 -1.3755 -0.8531 -3.6463 H 1 noname 0.0000 34 H7 -0.9036 -4.9135 -2.3209 H 1 noname 0.0000 35 H8 0.6276 -4.1174 -2.4191 H 1 noname 0.0000 36 H9 -1.9590 -3.0949 -1.9924 H 1 noname 0.0000 37 H10 -2.5361 -4.1428 -6.8792 H 1 noname 0.0000 38 H11 -1.6314 -5.5774 -6.3390 H 1 noname 0.0000 39 H12 -0.7577 -4.1527 -6.9515 H 1 noname 0.0000 40 H13 -3.6572 -3.9841 -4.8712 H 1 noname 0.0000 41 H14 -2.8241 -5.4456 -4.2896 H 1 noname 0.0000 42 H15 -2.7801 -3.9518 -3.3227 H 1 noname 0.0000 43 H16 -1.7304 -0.3834 -1.5241 H 1 noname 0.0000 44 H17 -1.3549 1.8076 -1.0183 H 1 noname 0.0000 45 H18 -3.6740 -0.8764 -0.3659 H 1 noname 0.0000 46 H19 1.9317 -1.8084 -0.4563 H 1 noname 0.0000 47 H20 2.5953 -1.3680 1.0678 H 1 noname 0.0000 48 H21 2.7858 0.7582 1.4253 H 1 noname 0.0000 49 H22 -1.3605 -4.1222 2.5178 H 1 noname 0.0000 50 H23 0.0825 3.5985 -0.1945 H 1 noname 0.0000 51 H24 -4.9458 -2.4065 1.0507 H 1 noname 0.0000 52 H25 2.1110 3.0798 1.0372 H 1 noname 0.0000 53 H26 -3.8013 -4.0475 2.4286 H 1 noname 0.0000 @BOND 1 1 18 1 2 1 21 1 3 7 2 1 4 8 2 1 5 3 11 1 6 3 14 1 7 4 5 1 8 4 6 1 9 4 12 1 10 4 13 1 11 5 7 1 12 5 10 1 13 5 28 1 14 6 8 1 15 6 9 1 16 6 29 1 17 7 8 1 18 7 30 1 19 8 31 1 20 9 11 1 21 9 32 1 22 9 33 1 23 10 11 1 24 10 34 1 25 10 35 1 26 11 36 1 27 12 37 1 28 12 38 1 29 12 39 1 30 13 40 1 31 13 41 1 32 13 42 1 33 14 15 1 34 14 16 1 35 14 43 1 36 15 17 1 37 15 19 2 38 16 18 1 39 16 20 2 40 17 21 1 41 17 22 2 42 18 23 2 43 19 24 1 44 19 44 1 45 20 25 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 26 1 50 22 48 1 51 23 27 1 52 23 49 1 53 24 26 2 54 24 50 1 55 25 27 2 56 25 51 1 57 26 52 1 58 27 53 1 @SUBSTRUCTURE 1 noname 1