@MOLECULE DB01554 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5357 0.4770 -0.8940 O.3 1 noname -0.3889 2 C1 -1.1950 0.8480 -0.6130 C.3 1 noname 0.0725 3 C2 -0.4103 -0.3745 -0.4971 C.2 1 noname -0.0607 4 C3 -1.1738 1.7378 0.6696 C.3 1 noname -0.0228 5 C4 0.4151 -0.6735 0.5329 C.2 1 noname -0.0642 6 C5 0.2240 1.7332 1.3487 C.3 1 noname -0.0436 7 C6 0.6000 0.2587 1.6904 C.3 1 noname -0.0170 8 C7 1.0480 -1.9808 0.4267 C.3 1 noname -0.0313 9 C8 1.9708 0.0442 2.3978 C.3 1 noname -0.0317 10 C9 1.5270 -2.5468 1.7919 C.3 1 noname -0.0461 11 C10 2.1809 -1.4898 2.7438 C.3 1 noname -0.0342 12 C11 2.2273 0.8508 3.7165 C.3 1 noname -0.0490 13 C12 3.7241 -1.5640 2.8125 C.3 1 noname -0.0303 14 C13 3.6813 0.6813 4.2654 C.3 1 noname -0.0448 15 C14 4.3113 -0.7171 3.9706 C.3 1 noname -0.0034 16 C15 4.4999 -2.8080 3.2042 C.3 1 noname -0.0471 17 C16 5.6953 -0.7223 3.3437 C.3 1 noname 0.0598 18 C17 4.2378 -1.6174 5.2056 C.3 1 noname -0.0569 19 C18 5.9239 -2.2323 3.1303 C.3 1 noname -0.0262 20 O2 6.6412 -0.2282 4.2806 O.3 1 noname -0.3924 21 H1 -3.0107 0.3456 -0.0702 H 1 noname 0.2108 22 H2 -0.7859 1.3863 -1.4679 H 1 noname 0.0645 23 H3 -0.4444 -1.1487 -1.2636 H 1 noname 0.0602 24 H4 -1.3473 2.7612 0.3368 H 1 noname 0.0296 25 H5 -1.8582 1.2718 1.3785 H 1 noname 0.0296 26 H6 0.9401 2.0817 0.6044 H 1 noname 0.0274 27 H7 0.1194 2.2643 2.2948 H 1 noname 0.0274 28 H8 -0.1486 -0.0442 2.4225 H 1 noname 0.0351 29 H9 0.2600 -2.6409 0.0639 H 1 noname 0.0312 30 H10 1.9373 -1.8092 -0.1797 H 1 noname 0.0312 31 H11 2.6682 0.4398 1.6594 H 1 noname 0.0311 32 H12 0.6240 -2.8855 2.2999 H 1 noname 0.0273 33 H13 2.3166 -3.2586 1.5514 H 1 noname 0.0273 34 H14 1.6741 -1.7903 3.6609 H 1 noname 0.0309 35 H15 2.1282 1.9031 3.4501 H 1 noname 0.0270 36 H16 1.5701 0.4149 4.4690 H 1 noname 0.0270 37 H17 3.8527 -1.3335 1.7550 H 1 noname 0.0312 38 H18 4.2907 1.4021 3.7203 H 1 noname 0.0273 39 H19 3.5991 0.7470 5.3503 H 1 noname 0.0273 40 H20 4.2674 -3.0553 4.2400 H 1 noname 0.0270 41 H21 4.3768 -3.5589 2.4237 H 1 noname 0.0270 42 H22 5.8298 -0.0742 2.4778 H 1 noname 0.0605 43 H23 4.2563 -2.6621 4.8952 H 1 noname 0.0237 44 H24 5.0908 -1.4157 5.8535 H 1 noname 0.0237 45 H25 3.3140 -1.4157 5.7478 H 1 noname 0.0237 46 H26 6.4887 -2.6147 3.9805 H 1 noname 0.0293 47 H27 6.2972 -2.3803 2.1170 H 1 noname 0.0293 48 H28 6.3250 -0.3933 5.1719 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 7 6 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 19 1 24 1 21 1 25 2 22 1 26 3 23 1 27 4 24 1 28 4 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 @SUBSTRUCTURE 1 noname 1