@MOLECULE DB01179 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.2213 2.5991 -3.2485 O.2 1 noname -0.2526 2 C1 3.0126 2.9168 -3.2228 C.2 1 noname 0.1424 3 O2 2.2295 3.3636 -4.3475 O.3 1 noname -0.2056 4 C2 2.0950 2.9000 -1.9799 C.3 1 noname 0.0638 5 C3 0.9396 3.7232 -3.8382 C.3 1 noname 0.0628 6 C4 2.2582 1.8951 -0.7721 C.3 1 noname 0.0222 7 C5 0.7399 2.7769 -2.6551 C.3 1 noname 0.0262 8 C6 1.0093 1.8554 0.1110 C.2 1 noname -0.0376 9 C7 2.7646 0.4807 -1.1807 C.2 1 noname -0.0448 10 C8 -0.4292 3.0633 -1.6818 C.3 1 noname 0.0853 11 C9 -0.2626 2.4141 -0.3257 C.2 1 noname -0.0347 12 C10 1.1082 1.2543 1.4045 C.2 1 noname -0.0078 13 C11 3.9558 -0.0088 -0.6579 C.2 1 noname -0.0279 14 C12 2.0255 -0.2925 -2.0685 C.2 1 noname -0.0279 15 O3 -1.5647 2.5441 -2.3671 O.3 1 noname -0.3879 16 C13 -1.4204 2.3718 0.5059 C.2 1 noname -0.0037 17 C14 -0.0708 1.1899 2.1757 C.2 1 noname 0.0335 18 C15 4.4080 -1.2716 -1.0227 C.2 1 noname 0.0348 19 C16 2.4777 -1.5552 -2.4333 C.2 1 noname 0.0348 20 C17 -1.2804 1.7244 1.7470 C.2 1 noname 0.0347 21 O4 -0.1829 0.6115 3.3805 O.3 1 noname -0.2450 22 O5 5.5649 -1.7470 -0.5148 O.3 1 noname -0.2654 23 C18 3.6689 -2.0448 -1.9104 C.2 1 noname 0.0490 24 O6 1.7599 -2.3062 -3.2954 O.3 1 noname -0.2654 25 O7 -2.2583 1.5379 2.6487 O.3 1 noname -0.2448 26 C19 -1.5713 0.8251 3.6929 C.3 1 noname 0.1587 27 C20 6.6418 -1.3769 -1.3632 C.3 1 noname 0.0424 28 O8 4.1080 -3.2712 -2.2647 O.3 1 noname -0.2574 29 C21 2.1794 -2.0326 -4.6242 C.3 1 noname 0.0424 30 C22 3.5908 -4.2381 -1.3625 C.3 1 noname 0.0425 31 H1 2.3170 3.7991 -1.4051 H 1 noname 0.0423 32 H2 1.0177 4.7444 -3.4653 H 1 noname 0.0577 33 H3 0.2122 3.4799 -4.6127 H 1 noname 0.0577 34 H4 3.0486 2.2872 -0.1322 H 1 noname 0.0410 35 H5 0.4565 1.7814 -2.9967 H 1 noname 0.0365 36 H6 -0.5749 4.1209 -1.4618 H 1 noname 0.0656 37 H7 2.0486 0.8593 1.7888 H 1 noname 0.0654 38 H8 4.5354 0.5975 0.0383 H 1 noname 0.0654 39 H9 1.0914 0.0914 -2.4785 H 1 noname 0.0654 40 H10 -2.2159 2.2463 -1.7277 H 1 noname 0.2109 41 H11 -2.3702 2.8147 0.2061 H 1 noname 0.0655 42 H12 -2.0286 -0.1632 3.7383 H 1 noname 0.0892 43 H13 -1.5898 1.4749 4.5679 H 1 noname 0.0892 44 H14 7.4979 -1.0826 -0.7562 H 1 noname 0.0535 45 H15 6.9163 -2.2236 -1.9923 H 1 noname 0.0535 46 H16 6.3377 -0.5403 -1.9923 H 1 noname 0.0535 47 H17 2.3464 -2.9710 -5.1530 H 1 noname 0.0535 48 H18 1.4083 -1.4584 -5.1377 H 1 noname 0.0535 49 H19 3.1056 -1.4584 -4.6018 H 1 noname 0.0535 50 H20 3.7665 -3.9097 -0.3380 H 1 noname 0.0535 51 H21 2.5197 -4.3535 -1.5284 H 1 noname 0.0535 52 H22 4.0892 -5.1932 -1.5284 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 7 5 1 8 6 8 1 9 6 9 1 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 10 11 1 17 11 16 1 18 12 17 2 19 13 18 1 20 14 19 2 21 16 20 2 22 17 21 1 23 17 20 1 24 18 22 1 25 18 23 2 26 19 24 1 27 19 23 1 28 20 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 24 29 1 33 25 26 1 34 28 30 1 35 4 31 1 36 5 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 10 36 1 41 12 37 1 42 13 38 1 43 14 39 1 44 15 40 1 45 16 41 1 46 26 42 1 47 26 43 1 48 27 44 1 49 27 45 1 50 27 46 1 51 29 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1