@MOLECULE DB04624 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.2815 -1.7603 -1.3929 O.2 1 noname -0.2893 2 C1 1.0086 -0.6225 -0.9532 C.2 1 noname 0.0966 3 C2 -0.2520 -0.3401 -0.2149 C.2 1 noname 0.0494 4 C3 1.9193 0.5319 -1.1334 C.2 1 noname 0.0448 5 C4 -1.1620 -1.4233 -0.0205 C.2 1 noname 0.0620 6 C5 -0.5649 0.9800 0.2932 C.2 1 noname 0.0324 7 C6 3.1368 0.3051 -1.8363 C.2 1 noname 0.0473 8 C7 1.6023 1.8450 -0.6290 C.2 1 noname 0.0288 9 O2 -0.8761 -2.6564 -0.4900 O.3 1 noname -0.2743 10 C8 -2.3795 -1.1750 0.6802 C.2 1 noname 0.0206 11 C9 0.3542 2.1344 0.1070 C.2 1 noname 0.0819 12 C10 -1.7864 1.2129 0.9960 C.2 1 noname -0.0099 13 O3 3.4399 -0.9226 -2.3091 O.3 1 noname -0.2775 14 C11 4.0318 1.4024 -2.0317 C.2 1 noname -0.0044 15 C12 2.5030 2.9337 -0.8261 C.2 1 noname -0.0211 16 C13 -2.6873 0.1229 1.1817 C.2 1 noname 0.0005 17 C14 -3.3252 -2.2680 0.8868 C.3 1 noname 0.0844 18 O4 0.0882 3.2747 0.5444 O.2 1 noname -0.2939 19 C15 3.7221 2.7043 -1.5325 C.2 1 noname -0.0232 20 C16 -3.9423 0.3399 1.8956 C.3 1 noname 0.0593 21 O5 -3.7432 -2.7765 -0.3714 O.3 1 noname -0.3881 22 C17 -2.6495 -3.3824 1.6884 C.3 1 noname 0.0035 23 C18 -4.9824 0.7238 0.9457 C.2 1 noname 0.1413 24 C19 -3.6406 -4.5277 1.9049 C.3 1 noname 0.0566 25 O6 -6.0088 0.0206 0.8248 O.2 1 noname -0.2529 26 O7 -4.8357 1.8381 0.1979 O.3 1 noname -0.2083 27 O8 -3.0135 -5.5620 2.6488 O.3 1 noname -0.3929 28 C20 -4.0909 -5.0756 0.5492 C.3 1 noname -0.0297 29 C21 -5.8474 2.2115 -0.7261 C.3 1 noname 0.0453 30 C22 -5.0820 -6.2210 0.7658 C.3 1 noname -0.0629 31 H1 -0.7373 -3.2552 0.2473 H 1 noname 0.2182 32 H2 -2.0263 2.2033 1.3830 H 1 noname 0.0633 33 H3 3.5878 -1.5213 -1.5733 H 1 noname 0.2182 34 H4 4.9660 1.2438 -2.5703 H 1 noname 0.0650 35 H5 2.2635 3.9255 -0.4427 H 1 noname 0.0630 36 H6 -4.2159 -1.8757 1.3778 H 1 noname 0.0653 37 H7 4.4195 3.5268 -1.6915 H 1 noname 0.0623 38 H8 -4.2373 -0.6227 2.3132 H 1 noname 0.0422 39 H9 -3.7862 1.1947 2.5537 H 1 noname 0.0422 40 H10 -3.7352 -3.7361 -0.3473 H 1 noname 0.2109 41 H11 -1.8459 -3.7752 1.0654 H 1 noname 0.0323 42 H12 -2.4248 -2.9705 2.6722 H 1 noname 0.0323 43 H13 -4.4909 -4.2096 2.5081 H 1 noname 0.0601 44 H14 -3.1180 -5.3896 3.5874 H 1 noname 0.2104 45 H15 -4.6390 -4.2749 0.0526 H 1 noname 0.0290 46 H16 -3.2093 -5.5077 0.0758 H 1 noname 0.0290 47 H17 -6.7335 2.5385 -0.1821 H 1 noname 0.0536 48 H18 -5.4844 3.0262 -1.3526 H 1 noname 0.0536 49 H19 -6.1007 1.3563 -1.3526 H 1 noname 0.0536 50 H20 -5.2222 -6.3830 1.8345 H 1 noname 0.0231 51 H21 -6.0379 -5.9656 0.3085 H 1 noname 0.0231 52 H22 -4.6919 -7.1303 0.3085 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 2 15 8 11 1 16 10 16 2 17 10 17 1 18 11 18 2 19 12 16 1 20 14 19 2 21 15 19 1 22 16 20 1 23 17 21 1 24 17 22 1 25 20 23 1 26 22 24 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 28 1 31 26 29 1 32 28 30 1 33 9 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 17 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 24 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 @SUBSTRUCTURE 1 noname 1