@MOLECULE DB06693 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1553 -6.3707 0.6225 O.2 1 noname -0.2531 2 C1 -0.6733 -5.2793 0.3012 C.2 1 noname 0.1422 3 O2 0.0786 -4.1005 -0.1171 O.3 1 noname -0.2040 4 C2 -2.1974 -5.0013 0.2950 C.3 1 noname 0.0598 5 C3 -0.1804 -2.8410 0.6036 C.3 1 noname 0.0698 6 C4 -2.5044 -3.7945 1.2238 C.3 1 noname 0.0659 7 C5 -1.6993 -2.5167 0.8699 C.3 1 noname 0.0007 8 C6 0.4389 -1.8084 -0.3473 C.3 1 noname -0.0257 9 O3 -3.8940 -3.5054 1.1807 O.3 1 noname -0.3923 10 C7 0.7299 -0.3300 -0.0173 C.3 1 noname -0.0467 11 C8 1.8922 0.3355 -0.8394 C.3 1 noname -0.0259 12 C9 1.8037 1.8608 -0.5280 C.3 1 noname 0.0139 13 C10 2.2320 0.0188 -2.3732 C.3 1 noname -0.0223 14 C11 1.9012 2.8246 -1.6537 C.2 1 noname -0.0624 15 C12 2.6598 2.3703 0.6898 C.3 1 noname 0.0747 16 C13 2.3570 1.1593 -3.2714 C.2 1 noname -0.0737 17 C14 1.4059 -0.9867 -3.1974 C.3 1 noname -0.0587 18 C15 2.1903 2.4345 -2.9188 C.2 1 noname -0.0650 19 C16 1.7490 4.1414 -1.4123 C.2 1 noname -0.0696 20 O4 4.0665 2.3199 0.4477 O.3 1 noname -0.2034 21 C17 2.2826 3.8496 1.0420 C.3 1 noname -0.0220 22 C18 1.5590 4.6992 -0.0664 C.3 1 noname -0.0320 23 C19 4.8614 1.5697 1.2400 C.2 1 noname 0.1425 24 O5 6.0925 1.5256 1.0281 O.2 1 noname -0.2529 25 C20 4.2831 0.8098 2.3445 C.3 1 noname 0.0420 26 C21 4.9022 1.2762 3.6636 C.3 1 noname -0.0442 27 C22 4.5706 -0.6795 2.1445 C.3 1 noname -0.0531 28 C23 4.6146 2.7656 3.8636 C.3 1 noname -0.0646 29 H1 -2.4568 -4.6942 -0.7182 H 1 noname 0.0399 30 H2 -2.6777 -5.8728 0.7400 H 1 noname 0.0399 31 H3 0.2708 -2.9096 1.5935 H 1 noname 0.0610 32 H4 -2.2886 -4.0744 2.2549 H 1 noname 0.0606 33 H5 -1.7317 -1.8852 1.7578 H 1 noname 0.0320 34 H6 -2.1099 -2.1538 -0.0723 H 1 noname 0.0320 35 H7 1.4288 -2.2199 -0.5441 H 1 noname 0.0293 36 H8 -0.2947 -1.7451 -1.1510 H 1 noname 0.0293 37 H9 -4.2341 -3.4347 2.0757 H 1 noname 0.2104 38 H10 -0.1767 0.2064 -0.2973 H 1 noname 0.0271 39 H11 1.0635 -0.3318 1.0204 H 1 noname 0.0271 40 H12 2.7682 -0.1868 -0.4547 H 1 noname 0.0316 41 H13 0.7383 1.9141 -0.3038 H 1 noname 0.0382 42 H14 3.2183 -0.4093 -2.1944 H 1 noname 0.0346 43 H15 2.5293 1.6791 1.5225 H 1 noname 0.0616 44 H16 2.6032 1.0457 -4.3271 H 1 noname 0.0578 45 H17 0.8620 -1.6487 -2.5237 H 1 noname 0.0236 46 H18 0.6979 -0.4464 -3.8259 H 1 noname 0.0236 47 H19 2.0733 -1.5763 -3.8259 H 1 noname 0.0236 48 H20 2.2949 3.1899 -3.6976 H 1 noname 0.0622 49 H21 1.7797 4.7585 -2.3103 H 1 noname 0.0578 50 H22 1.5611 3.7698 1.8551 H 1 noname 0.0296 51 H23 3.2363 4.3511 1.2070 H 1 noname 0.0296 52 H24 2.0434 5.6751 -0.0970 H 1 noname 0.0311 53 H25 0.4868 4.6285 0.1170 H 1 noname 0.0311 54 H26 3.2099 1.0001 2.3338 H 1 noname 0.0406 55 H27 4.3814 0.7454 4.4606 H 1 noname 0.0272 56 H28 5.9823 1.1758 3.5572 H 1 noname 0.0272 57 H29 4.6644 -1.1651 3.1159 H 1 noname 0.0238 58 H30 3.7524 -1.1360 1.5876 H 1 noname 0.0238 59 H31 5.5000 -0.7986 1.5876 H 1 noname 0.0238 60 H32 4.5718 2.9874 4.9299 H 1 noname 0.0231 61 H33 5.4075 3.3539 3.4016 H 1 noname 0.0231 62 H34 3.6598 3.0165 3.4016 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 20 1 21 15 21 1 22 16 18 2 23 19 22 1 24 20 23 1 25 21 22 1 26 23 24 2 27 23 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 21 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 @SUBSTRUCTURE 1 noname 1