@MOLECULE DB06865 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.3617 -1.1521 -2.7138 O.2 1 noname -0.2546 2 C1 1.3695 -1.3711 -2.0076 C.2 1 noname 0.1368 3 O2 2.2767 -2.2935 -2.3934 O.3 1 noname -0.2178 4 C2 1.5750 -0.5938 -0.7059 C.3 1 noname 0.0542 5 C3 2.9029 0.1966 -0.7813 C.3 1 noname 0.0227 6 C4 1.6275 -1.5275 0.4153 C.3 1 noname -0.0404 7 C5 3.2941 1.0180 0.3766 C.2 1 noname -0.0479 8 C6 2.8773 1.2247 -1.9355 C.3 1 noname 0.0658 9 C7 0.3144 -2.3092 0.4900 C.3 1 noname -0.0521 10 C8 3.3368 2.3919 0.0510 C.2 1 noname -0.0485 11 C9 3.7012 0.5522 1.6619 C.2 1 noname -0.0421 12 O3 4.0015 0.9900 -2.7883 O.3 1 noname -0.3920 13 C10 2.9410 2.6465 -1.3277 C.3 1 noname 0.0234 14 C11 0.3694 -3.2876 1.6650 C.3 1 noname -0.0467 15 C12 3.7631 3.3738 0.9830 C.2 1 noname -0.0557 16 C13 4.1750 1.5244 2.5975 C.2 1 noname -0.0443 17 C14 -0.9437 -4.0693 1.7396 C.3 1 noname -0.0009 18 C15 4.2017 2.9123 2.2648 C.2 1 noname -0.0481 19 C16 4.6160 1.1117 3.8494 C.2 1 noname -0.0530 20 C17 -0.8923 -4.9838 2.8378 C.2 1 noname -0.0860 21 C18 4.5944 -0.2372 4.1841 C.2 1 noname -0.0379 22 C19 5.0787 2.0480 4.7667 C.2 1 noname -0.0379 23 N1 -1.8885 -5.7402 3.0847 N.2 1 noname -0.2832 24 N2 0.1784 -5.0444 3.5901 N.3 1 noname -0.1453 25 C20 5.0355 -0.6499 5.4360 C.2 1 noname -0.0282 26 C21 5.5197 1.6354 6.0186 C.2 1 noname -0.0282 27 C22 5.4981 0.2865 6.3533 C.2 1 noname -0.0002 28 O4 5.9265 -0.1143 7.5692 O.3 1 noname -0.2860 29 H1 2.6731 -2.6965 -1.6176 H 1 noname 0.2213 30 H2 0.7294 0.0687 -0.5216 H 1 noname 0.0416 31 H3 3.6347 -0.6089 -0.8417 H 1 noname 0.0387 32 H4 2.4200 -2.2371 0.1777 H 1 noname 0.0275 33 H5 1.6968 -0.9138 1.3135 H 1 noname 0.0275 34 H6 2.0098 1.1110 -2.5856 H 1 noname 0.0610 35 H7 -0.4692 -1.5869 0.7185 H 1 noname 0.0267 36 H8 0.2540 -2.9102 -0.4174 H 1 noname 0.0267 37 H9 3.6520 -0.5058 1.9191 H 1 noname 0.0632 38 H10 4.7812 0.8272 -2.2525 H 1 noname 0.2104 39 H11 3.7527 3.1995 -1.8004 H 1 noname 0.0342 40 H12 1.9361 3.0682 -1.3031 H 1 noname 0.0342 41 H13 1.1531 -4.0100 1.4365 H 1 noname 0.0271 42 H14 0.4299 -2.6866 2.5723 H 1 noname 0.0271 43 H15 3.7540 4.4331 0.7262 H 1 noname 0.0625 44 H16 -1.7400 -3.3654 1.9815 H 1 noname 0.0342 45 H17 -1.0167 -4.6887 0.8457 H 1 noname 0.0342 46 H18 4.5626 3.6308 3.0008 H 1 noname 0.0629 47 H19 4.2316 -0.9714 3.4648 H 1 noname 0.0630 48 H20 5.0956 3.1058 4.5043 H 1 noname 0.0630 49 H21 -2.0047 -5.8284 4.0841 H 1 noname 0.1884 50 H22 0.5418 -5.9410 3.8801 H 1 noname 0.1254 51 H23 0.6406 -4.1944 3.8801 H 1 noname 0.1254 52 H24 5.0185 -1.7077 5.6984 H 1 noname 0.0650 53 H25 5.8825 2.3696 6.7379 H 1 noname 0.0650 54 H26 5.9387 -1.0736 7.6040 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 10 13 1 16 11 16 2 17 14 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 19 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 22 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 17 44 1 47 17 45 1 48 18 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 25 52 1 55 26 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1