@MOLECULE 91800215 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6798 -2.3585 -0.6283 O.3 1 noname -0.2540 2 O2 3.8332 -2.7777 -1.5893 O.3 1 noname -0.3870 3 O3 0.3931 -4.4327 -2.9574 O.2 1 noname -0.2882 4 O4 -2.3953 -0.4724 0.7908 O.3 1 noname -0.2426 5 O5 -3.4277 -1.3880 2.6466 O.3 1 noname -0.3328 6 O6 0.0008 -0.2827 3.1423 O.3 1 noname -0.3849 7 O7 -1.3425 1.0370 5.3238 O.3 1 noname -0.3873 8 O8 -3.9837 -0.3676 5.7994 O.3 1 noname -0.3869 9 O9 -5.4475 0.3137 1.4129 O.3 1 noname -0.2098 10 O10 -4.3804 1.8074 2.7176 O.2 1 noname -0.2442 11 N1 4.1431 -0.7213 0.6031 N.3 1 noname -0.3001 12 C1 1.7566 -2.0102 -0.4841 C.3 1 noname 0.0636 13 C2 2.9384 -1.6700 -1.4841 C.3 1 noname 0.0937 14 C3 3.7024 -0.4499 -0.8053 C.3 1 noname 0.0432 15 C4 0.5921 -2.9524 -0.9870 C.3 1 noname 0.1351 16 C5 2.2625 -2.4168 0.9492 C.3 1 noname -0.0247 17 C6 0.9648 -0.7928 -0.3350 C.2 1 noname -0.0102 18 C7 2.4909 -1.4636 -2.9708 C.3 1 noname -0.0146 19 C8 2.8242 0.8417 -0.6562 C.3 1 noname 0.0188 20 C9 3.7031 -1.9644 1.2950 C.3 1 noname -0.0006 21 C10 1.4232 0.5584 -0.3114 C.2 1 noname -0.0475 22 C11 1.1529 -2.1321 -3.4032 C.3 1 noname 0.0117 23 C12 0.6798 -3.3034 -2.5046 C.2 1 noname 0.1546 24 C13 -0.3936 -1.0834 -0.3032 C.2 1 noname 0.0364 25 C14 5.5979 -0.6043 0.6896 C.3 1 noname -0.0129 26 C15 0.4939 1.6169 -0.0882 C.2 1 noname -0.0605 27 C16 -1.2672 -0.0746 0.1561 C.2 1 noname 0.0241 28 C17 -0.8748 1.2863 0.1728 C.2 1 noname -0.0187 29 C18 -2.1395 -0.9229 2.1542 C.3 1 noname 0.1929 30 C19 -1.3758 0.0639 3.1069 C.3 1 noname 0.1338 31 C20 -1.9535 0.0240 4.5383 C.3 1 noname 0.1139 32 C21 -3.4887 0.1881 4.5900 C.3 1 noname 0.1186 33 C22 -4.2394 -0.4400 3.3872 C.3 1 noname 0.1743 34 C23 -4.6922 0.6187 2.4895 C.2 1 noname 0.1515 35 H1 4.5879 -0.1904 -1.3835 H 1 noname 0.0500 36 H2 0.5876 -3.9116 -0.4656 H 1 noname 0.0702 37 H3 1.5714 -2.0345 1.7004 H 1 noname 0.0291 38 H4 2.2655 -3.5040 1.0282 H 1 noname 0.0291 39 H5 2.4533 -0.3974 -3.1942 H 1 noname 0.0301 40 H6 3.2946 -1.8874 -3.5730 H 1 noname 0.0301 41 H7 2.8616 1.4154 -1.5823 H 1 noname 0.0333 42 H8 3.2535 1.5351 0.0670 H 1 noname 0.0333 43 H9 3.7933 -1.8314 2.3731 H 1 noname 0.0430 44 H10 4.3840 -2.7491 0.9656 H 1 noname 0.0430 45 H11 0.3697 -1.3759 -3.4567 H 1 noname 0.0348 46 H12 1.2229 -2.4762 -4.4351 H 1 noname 0.0348 47 H13 3.3467 -3.5600 -1.9235 H 1 noname 0.2109 48 H14 5.9181 -0.8014 1.7127 H 1 noname 0.0394 49 H15 5.8991 0.4031 0.4023 H 1 noname 0.0394 50 H16 6.0611 -1.3273 0.0182 H 1 noname 0.0394 51 H17 0.7981 2.5901 -0.1140 H 1 noname 0.0626 52 H18 -1.5565 2.0196 0.3677 H 1 noname 0.0651 53 H19 -1.5035 -1.8072 2.1659 H 1 noname 0.0956 54 H20 -1.5057 1.0810 2.7373 H 1 noname 0.0682 55 H21 -1.7355 -0.9561 4.9624 H 1 noname 0.0658 56 H22 -3.7095 1.2551 4.5597 H 1 noname 0.0662 57 H23 -5.1531 -0.9225 3.7341 H 1 noname 0.0743 58 H24 0.4776 0.3333 3.7371 H 1 noname 0.2108 59 H25 -1.7092 1.0117 6.2322 H 1 noname 0.2106 60 H26 -3.5796 0.0969 6.5618 H 1 noname 0.2107 61 H27 -5.3961 0.8668 0.6056 H 1 noname 0.2214 @BOND 1 1 15 1 2 1 24 1 3 13 2 1 4 2 47 1 5 3 23 2 6 4 27 1 7 29 4 1 8 5 29 1 9 5 33 1 10 30 6 1 11 6 58 1 12 31 7 1 13 7 59 1 14 32 8 1 15 8 60 1 16 9 34 1 17 9 61 1 18 10 34 2 19 11 14 1 20 11 20 1 21 11 25 1 22 12 13 1 23 12 15 1 24 12 16 1 25 12 17 1 26 13 14 1 27 13 18 1 28 14 19 1 29 14 35 1 30 15 23 1 31 15 36 1 32 16 20 1 33 16 37 1 34 16 38 1 35 17 21 2 36 17 24 1 37 18 22 1 38 18 39 1 39 18 40 1 40 19 21 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 21 26 1 46 22 23 1 47 22 45 1 48 22 46 1 49 24 27 2 50 25 48 1 51 25 49 1 52 25 50 1 53 26 28 2 54 26 51 1 55 27 28 1 56 28 52 1 57 29 30 1 58 29 53 1 59 30 31 1 60 30 54 1 61 31 32 1 62 31 55 1 63 32 33 1 64 32 56 1 65 33 34 1 66 33 57 1 @SUBSTRUCTURE 1 noname 1