@MOLECULE DB02877 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 8.7923 6.3508 0.3074 O.2 1 noname -0.2599 2 C1 8.4280 5.7496 -0.7262 C.2 1 noname 0.0829 3 O2 9.1194 5.9032 -1.8755 O.3 1 noname -0.2192 4 C2 7.3109 4.9231 -0.6923 C.2 1 noname -0.0051 5 C3 6.9058 4.2547 -1.8418 C.2 1 noname -0.0031 6 C4 6.5990 4.7650 0.4910 C.2 1 noname -0.0031 7 C5 5.7887 3.4282 -1.8079 C.2 1 noname -0.0334 8 C6 5.4819 3.9385 0.5249 C.2 1 noname -0.0334 9 C7 5.0768 3.2701 -0.6245 C.2 1 noname -0.0194 10 C8 3.9838 2.4614 -0.5914 C.2 1 noname -0.0372 11 C9 3.3026 2.3102 0.5409 C.2 1 noname -0.0414 12 C10 2.2097 1.5015 0.5740 C.2 1 noname -0.0498 13 C11 3.7194 2.9978 1.7234 C.3 1 noname -0.0392 14 C12 2.1429 0.3744 -0.2977 C.2 1 noname -0.0503 15 C13 1.1485 1.7926 1.4789 C.2 1 noname -0.0561 16 C14 0.9637 -0.4364 -0.2440 C.2 1 noname -0.0513 17 C15 -0.0133 0.9735 1.5584 C.2 1 noname -0.0588 18 C16 -0.1140 -0.1291 0.6722 C.2 1 noname -0.0545 19 C17 0.8365 -1.5382 -1.2308 C.3 1 noname 0.0182 20 C18 -1.4446 -0.8075 0.6131 C.3 1 noname 0.0175 21 C19 -0.5815 -1.4521 -1.8561 C.3 1 noname -0.0432 22 C20 0.9988 -2.8823 -0.5181 C.3 1 noname -0.0558 23 C21 1.9642 -1.4646 -2.2621 C.3 1 noname -0.0558 24 C22 -1.7035 -1.5196 -0.7552 C.3 1 noname -0.0432 25 C23 -1.5469 -1.8294 1.7472 C.3 1 noname -0.0558 26 C24 -2.5590 0.1835 0.9548 C.3 1 noname -0.0558 27 H1 9.3364 5.0403 -2.2361 H 1 noname 0.2216 28 H2 7.4641 4.3786 -2.7697 H 1 noname 0.0631 29 H3 6.9166 5.2892 1.3923 H 1 noname 0.0631 30 H4 5.4711 2.9040 -2.7092 H 1 noname 0.0629 31 H5 4.9236 3.8146 1.4528 H 1 noname 0.0629 32 H6 3.6502 1.9287 -1.4819 H 1 noname 0.0631 33 H7 3.9896 2.2715 2.4899 H 1 noname 0.0280 34 H8 4.5825 3.6231 1.4949 H 1 noname 0.0280 35 H9 2.9038 3.6231 2.0866 H 1 noname 0.0280 36 H10 2.9615 0.1417 -0.9787 H 1 noname 0.0632 37 H11 1.2276 2.6650 2.1275 H 1 noname 0.0629 38 H12 -0.8042 1.1848 2.2781 H 1 noname 0.0626 39 H13 -0.6514 -0.4642 -2.3113 H 1 noname 0.0276 40 H14 -0.6952 -2.3448 -2.4711 H 1 noname 0.0276 41 H15 0.9800 -2.7263 0.5605 H 1 noname 0.0239 42 H16 0.1825 -3.5459 -0.8036 H 1 noname 0.0239 43 H17 1.9496 -3.3324 -0.8036 H 1 noname 0.0239 44 H18 2.9233 -1.4020 -1.7479 H 1 noname 0.0239 45 H19 1.9444 -2.3578 -2.8866 H 1 noname 0.0239 46 H20 1.8284 -0.5816 -2.8866 H 1 noname 0.0239 47 H21 -1.7896 -2.5771 -0.5053 H 1 noname 0.0276 48 H22 -2.5533 -0.9906 -1.1864 H 1 noname 0.0276 49 H23 -1.5095 -2.8369 1.3329 H 1 noname 0.0239 50 H24 -0.7156 -1.6897 2.4382 H 1 noname 0.0239 51 H25 -2.4884 -1.6897 2.2783 H 1 noname 0.0239 52 H26 -2.6521 0.2664 2.0376 H 1 noname 0.0239 53 H27 -2.3179 1.1602 0.5351 H 1 noname 0.0239 54 H28 -3.5008 -0.1699 0.5351 H 1 noname 0.0239 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 18 1 21 18 20 1 22 19 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 24 1 29 3 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 17 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1