@MOLECULE 71484494 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.8694 -3.8684 1.9826 O.3 1 noname 0.0000 2 O2 1.9227 -4.4229 -1.5892 O.2 1 noname 0.0000 3 O3 0.3055 -2.4667 2.1876 O.3 1 noname 0.0000 4 O4 -0.8549 -1.7729 6.0772 O.2 1 noname 0.0000 5 N1 5.0509 -0.0933 0.9284 N.3 1 noname 0.0000 6 N2 -1.5051 -2.5919 4.1557 N.3 1 noname 0.0000 7 C1 4.5482 -2.7477 1.1283 C.3 1 noname 0.0000 8 C2 5.2965 -1.4444 1.6772 C.3 1 noname 0.0000 9 C3 2.9942 -2.4593 1.2286 C.3 1 noname 0.0000 10 C4 2.6738 -1.2097 0.3270 C.3 1 noname 0.0000 11 C5 3.5632 0.0530 0.5501 C.3 1 noname 0.0000 12 C6 5.9172 -0.0025 -0.3340 C.3 1 noname 0.0000 13 C7 5.0002 -1.4234 3.2312 C.3 1 noname 0.0000 14 C8 4.9435 -3.3102 -0.2964 C.3 1 noname 0.0000 15 C9 7.4587 -0.1068 -0.1712 C.3 1 noname 0.0000 16 C10 2.5914 -2.1149 2.6637 C.2 1 noname 0.0000 17 C11 2.2291 -3.7488 0.6807 C.3 1 noname 0.0000 18 C12 3.5648 -1.6446 3.6047 C.2 1 noname 0.0000 19 C13 5.4040 1.1685 1.7193 C.3 1 noname 0.0000 20 C14 8.2911 -0.0098 -1.4604 C.3 1 noname 0.0000 21 C15 8.1909 -1.3664 -0.7175 C.3 1 noname 0.0000 22 C16 4.1331 -4.5471 -0.7726 C.3 1 noname 0.0000 23 C17 2.7093 -4.2565 -0.6140 C.2 1 noname 0.0000 24 C18 1.2359 -2.2022 3.1253 C.2 1 noname 0.0000 25 C19 3.1914 -1.3850 4.9421 C.2 1 noname 0.0000 26 C20 0.8520 -1.9983 4.4726 C.2 1 noname 0.0000 27 C21 1.8603 -1.5635 5.3678 C.2 1 noname 0.0000 28 C22 -0.5068 -2.1284 4.9335 C.2 1 noname 0.0000 29 H1 6.3568 -1.7018 1.6420 H 1 noname 0.0000 30 H2 1.6298 -0.9148 0.5004 H 1 noname 0.0000 31 H3 2.7118 -1.4810 -0.7343 H 1 noname 0.0000 32 H4 3.0052 0.6329 1.2973 H 1 noname 0.0000 33 H5 3.4531 0.6284 -0.3771 H 1 noname 0.0000 34 H6 5.7643 0.9434 -0.8421 H 1 noname 0.0000 35 H7 5.6095 -0.7324 -1.0682 H 1 noname 0.0000 36 H8 5.3584 -0.4950 3.6812 H 1 noname 0.0000 37 H9 5.5773 -2.2100 3.7445 H 1 noname 0.0000 38 H10 4.7487 -2.5871 -1.0802 H 1 noname 0.0000 39 H11 5.9887 -3.6076 -0.3173 H 1 noname 0.0000 40 H12 7.9602 0.4478 0.6049 H 1 noname 0.0000 41 H13 1.1863 -3.5505 0.4708 H 1 noname 0.0000 42 H14 2.2984 -4.5704 1.3993 H 1 noname 0.0000 43 H15 5.2841 2.0605 1.1228 H 1 noname 0.0000 44 H16 4.7612 1.3483 2.5767 H 1 noname 0.0000 45 H17 6.4200 1.1901 2.0782 H 1 noname 0.0000 46 H18 7.5794 -2.1182 -1.2192 H 1 noname 0.0000 47 H19 9.1259 -1.7046 -0.2357 H 1 noname 0.0000 48 H20 7.6749 0.1863 -2.3341 H 1 noname 0.0000 49 H21 9.2135 0.5547 -1.3324 H 1 noname 0.0000 50 H22 4.3396 -5.4374 -0.1719 H 1 noname 0.0000 51 H23 4.3360 -4.7573 -1.8371 H 1 noname 0.0000 52 H24 5.8340 -4.0171 1.8765 H 1 noname 0.0000 53 H25 3.8884 -1.0594 5.6236 H 1 noname 0.0000 54 H26 1.6628 -1.3506 6.3551 H 1 noname 0.0000 55 H27 -0.4778 -1.9288 2.3973 H 1 noname 0.0000 56 H28 -2.4320 -2.3796 4.3853 H 1 noname 0.0000 57 H29 -1.3154 -3.1323 3.3703 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 52 1 3 2 23 2 4 3 24 1 5 3 55 1 6 4 28 2 7 5 8 1 8 5 11 1 9 5 12 1 10 5 19 1 11 6 28 1 12 6 56 1 13 6 57 1 14 7 8 1 15 7 9 1 16 7 14 1 17 8 13 1 18 8 29 1 19 9 10 1 20 9 16 1 21 9 17 1 22 10 11 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 12 15 1 28 12 34 1 29 12 35 1 30 13 18 1 31 13 36 1 32 13 37 1 33 14 22 1 34 14 38 1 35 14 39 1 36 15 20 1 37 15 21 1 38 15 40 1 39 16 18 2 40 16 24 1 41 17 23 1 42 17 41 1 43 17 42 1 44 18 25 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 21 1 49 20 48 1 50 20 49 1 51 21 46 1 52 21 47 1 53 22 23 1 54 22 50 1 55 22 51 1 56 24 26 2 57 25 27 2 58 25 53 1 59 26 27 1 60 26 28 1 61 27 54 1 @SUBSTRUCTURE 1 noname 1