@MOLECULE DB06837 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.7911 -1.4709 1.0133 O.2 1 noname -0.2949 2 C1 3.1240 -1.0501 -0.1158 C.2 1 noname 0.0419 3 N1 2.4029 -0.0914 -0.7129 N.3 1 noname -0.0721 4 C2 4.2984 -1.6032 -0.7838 C.3 1 noname 0.0450 5 C3 1.2126 0.4691 -0.0359 C.3 1 noname 0.0657 6 C4 4.9350 -2.6726 0.1062 C.3 1 noname -0.0162 7 C5 3.8798 -2.2307 -2.1149 C.3 1 noname 0.0347 8 C6 -0.0487 -0.2082 -0.3100 C.2 1 noname -0.0405 9 C7 0.8753 1.9417 -0.3811 C.3 1 noname 0.0780 10 C8 5.3345 -2.0739 1.3765 C.2 1 noname -0.0454 11 C9 5.0542 -2.7838 -2.7830 C.2 1 noname 0.0831 12 C10 -1.0020 0.6587 -0.8946 C.2 1 noname -0.0432 13 C11 -0.3794 -1.5590 0.0184 C.2 1 noname -0.0497 14 O2 1.8436 2.5675 -1.2116 O.3 1 noname -0.3906 15 C12 -0.4829 1.9926 -1.1149 C.3 1 noname 0.0006 16 C13 5.9395 -2.8558 2.3536 C.2 1 noname -0.0280 17 C14 5.1099 -0.7219 1.6087 C.2 1 noname -0.0688 18 O3 4.9349 -3.3464 -3.8928 O.2 1 noname -0.2822 19 N2 6.2601 -2.6883 -2.2064 N.3 1 noname 0.0123 20 C15 -2.3317 0.2287 -1.1882 C.2 1 noname -0.0533 21 C16 -1.7188 -1.9802 -0.2098 C.2 1 noname -0.0584 22 C17 6.3199 -2.2858 3.5629 C.2 1 noname -0.0008 23 C18 5.4903 -0.1519 2.8180 C.2 1 noname -0.0513 24 O4 7.3058 -3.1808 -2.8012 O.3 1 noname -0.3197 25 C19 -2.6821 -1.0946 -0.8052 C.2 1 noname -0.0594 26 O5 6.9074 -3.0452 4.5119 O.3 1 noname -0.2859 27 C20 6.0953 -0.9338 3.7951 C.2 1 noname -0.0325 28 H1 2.7378 0.1927 -1.6224 H 1 noname 0.1317 29 H2 4.9898 -0.7766 -0.9478 H 1 noname 0.0405 30 H3 1.5354 0.2836 0.9886 H 1 noname 0.0547 31 H4 4.1622 -3.4020 0.3486 H 1 noname 0.0324 32 H5 5.8575 -2.9959 -0.3761 H 1 noname 0.0324 33 H6 3.2349 -3.0802 -1.8901 H 1 noname 0.0369 34 H7 3.5192 -1.4280 -2.7583 H 1 noname 0.0369 35 H8 0.9147 2.5371 0.5311 H 1 noname 0.0623 36 H9 0.3633 -2.2434 0.4284 H 1 noname 0.0626 37 H10 2.5060 2.9956 -0.6642 H 1 noname 0.2105 38 H11 -1.1441 2.6879 -0.5977 H 1 noname 0.0343 39 H12 -0.3083 2.1005 -2.1854 H 1 noname 0.0343 40 H13 6.1157 -3.9159 2.1714 H 1 noname 0.0652 41 H14 4.6355 -0.1088 0.8425 H 1 noname 0.0625 42 H15 6.3825 -2.2385 -1.3104 H 1 noname 0.1641 43 H16 -3.0488 0.8830 -1.6838 H 1 noname 0.0625 44 H17 -2.0099 -2.9915 0.0743 H 1 noname 0.0622 45 H18 5.3141 0.9082 3.0002 H 1 noname 0.0623 46 H19 7.9379 -3.4785 -2.1428 H 1 noname 0.2380 47 H20 -3.7043 -1.4352 -0.9705 H 1 noname 0.0622 48 H21 6.6574 -2.7220 5.3806 H 1 noname 0.2181 49 H22 6.3935 -0.4868 4.7435 H 1 noname 0.0650 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 2 16 10 17 1 17 11 18 2 18 11 19 1 19 12 20 1 20 12 15 1 21 13 21 2 22 16 22 1 23 17 23 2 24 19 24 1 25 20 25 2 26 21 25 1 27 22 26 1 28 22 27 2 29 23 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 9 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1