@MOLECULE DB01244 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1522 -3.1339 1.7470 O.3 1 noname -0.3793 2 C1 -1.2275 -4.1989 1.9118 C.3 1 noname 0.0635 3 C2 -3.0889 -3.1510 2.8141 C.3 1 noname 0.0491 4 C3 -0.1970 -4.1801 0.7379 C.3 1 noname 0.0462 5 C4 -4.0852 -2.0035 2.6365 C.3 1 noname -0.0235 6 N1 -0.9450 -4.3460 -0.5644 N.3 1 noname -0.2967 7 C5 0.6340 -2.8257 0.6947 C.3 1 noname 0.0213 8 C6 -5.0945 -2.0219 3.7863 C.3 1 noname -0.0606 9 C7 -3.3339 -0.6707 2.6388 C.3 1 noname -0.0606 10 C8 -0.1683 -4.3887 -1.8252 C.3 1 noname -0.0013 11 C9 -1.7018 -5.5957 -0.7791 C.3 1 noname -0.0013 12 N2 1.5042 -2.2534 1.7134 N.3 1 noname -0.1314 13 C10 -1.2408 -4.5443 -2.9005 C.3 1 noname -0.0392 14 C11 -2.2701 -5.4250 -2.1934 C.3 1 noname -0.0392 15 C12 2.3261 -1.1549 1.3924 C.2 1 noname -0.0343 16 C13 1.2902 -2.6640 3.0805 C.3 1 noname 0.0282 17 C14 3.5976 -1.3983 0.7512 C.2 1 noname -0.0677 18 C15 1.9838 0.1847 1.8166 C.2 1 noname -0.0677 19 C16 2.1982 -2.4776 4.2052 C.2 1 noname -0.0485 20 C17 4.5366 -0.3359 0.5947 C.2 1 noname -0.0649 21 C18 2.9171 1.2670 1.6761 C.2 1 noname -0.0649 22 C19 1.5695 -2.2763 5.4682 C.2 1 noname -0.0530 23 C20 3.6220 -2.5063 4.0693 C.2 1 noname -0.0530 24 C21 4.1889 0.9743 1.0797 C.2 1 noname -0.0916 25 C22 2.3751 -2.0480 6.6270 C.2 1 noname -0.0594 26 C23 4.4446 -2.2696 5.2107 C.2 1 noname -0.0594 27 C24 3.7994 -2.0290 6.4712 C.2 1 noname -0.0613 28 H1 -0.6980 -3.9745 2.8378 H 1 noname 0.0583 29 H2 -1.8238 -5.1077 1.8315 H 1 noname 0.0583 30 H3 -3.6327 -4.0897 2.7086 H 1 noname 0.0569 31 H4 -2.5070 -2.9565 3.7150 H 1 noname 0.0569 32 H5 0.4848 -5.0216 0.8613 H 1 noname 0.0504 33 H6 -4.6113 -2.1224 1.6893 H 1 noname 0.0320 34 H7 1.3534 -2.9657 -0.1121 H 1 noname 0.0452 35 H8 -0.1178 -2.0396 0.6242 H 1 noname 0.0452 36 H9 -5.3261 -3.0539 4.0500 H 1 noname 0.0234 37 H10 -4.6695 -1.5125 4.6511 H 1 noname 0.0234 38 H11 -6.0071 -1.5125 3.4768 H 1 noname 0.0234 39 H12 -3.1562 -0.3555 3.6670 H 1 noname 0.0234 40 H13 -2.3798 -0.7906 2.1255 H 1 noname 0.0234 41 H14 -3.9303 0.0835 2.1255 H 1 noname 0.0234 42 H15 0.3085 -3.4166 -1.9511 H 1 noname 0.0430 43 H16 0.4375 -5.2946 -1.8080 H 1 noname 0.0430 44 H17 -0.9842 -6.4161 -0.7887 H 1 noname 0.0430 45 H18 -2.5294 -5.6038 -0.0697 H 1 noname 0.0430 46 H19 -1.6901 -3.5677 -3.0808 H 1 noname 0.0280 47 H20 -0.8160 -5.1102 -3.7295 H 1 noname 0.0280 48 H21 -2.2650 -6.4011 -2.6784 H 1 noname 0.0280 49 H22 -3.1987 -4.8592 -2.1171 H 1 noname 0.0280 50 H23 0.4148 -2.0825 3.3698 H 1 noname 0.0485 51 H24 1.2204 -3.7484 2.9955 H 1 noname 0.0485 52 H25 3.8507 -2.3923 0.3823 H 1 noname 0.0639 53 H26 1.0036 0.3825 2.2504 H 1 noname 0.0639 54 H27 5.4980 -0.5209 0.1154 H 1 noname 0.0623 55 H28 2.6692 2.2745 2.0101 H 1 noname 0.0623 56 H29 0.4826 -2.2966 5.5472 H 1 noname 0.0626 57 H30 4.0783 -2.7077 3.1002 H 1 noname 0.0626 58 H31 4.9193 1.7785 0.9916 H 1 noname 0.0622 59 H32 1.9156 -1.8926 7.6031 H 1 noname 0.0622 60 H33 5.5310 -2.2725 5.1225 H 1 noname 0.0622 61 H34 4.4165 -1.8235 7.3459 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 10 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 13 14 1 17 15 17 2 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 2 22 19 22 2 23 19 23 1 24 20 24 2 25 21 24 1 26 22 25 1 27 23 26 2 28 25 27 2 29 26 27 1 30 2 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 18 53 1 56 20 54 1 57 21 55 1 58 22 56 1 59 23 57 1 60 24 58 1 61 25 59 1 62 26 60 1 63 27 61 1 @SUBSTRUCTURE 1 noname 1