@MOLECULE DB02936 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.7694 -8.8092 0.5600 O.2 1 noname -0.2559 2 C1 1.9451 -7.9644 0.9716 C.2 1 noname 0.1348 3 O2 0.8328 -8.3678 1.6216 O.3 1 noname -0.2189 4 C2 2.1854 -6.5416 0.7494 C.3 1 noname 0.0356 5 C3 1.0338 -5.7305 1.3470 C.3 1 noname -0.0197 6 C4 1.2856 -4.2394 1.1142 C.3 1 noname 0.0539 7 O3 0.2169 -3.4867 1.6689 O.3 1 noname -0.2742 8 C5 0.4390 -2.1711 1.4635 C.2 1 noname 0.0094 9 C6 -0.0557 -1.5484 0.2689 C.2 1 noname -0.0047 10 C7 1.1672 -1.4144 2.4439 C.2 1 noname -0.0155 11 C8 0.1840 -0.1553 0.1161 C.2 1 noname -0.0253 12 C9 1.4006 -0.0083 2.2684 C.2 1 noname -0.0335 13 C10 0.8729 0.5943 1.0915 C.2 1 noname -0.0985 14 C11 -0.1114 0.6939 -0.9388 C.2 1 noname -0.0426 15 N1 0.9693 1.8572 0.6519 N.3 1 noname -0.0688 16 C12 0.3966 1.9397 -0.5666 C.2 1 noname -0.0976 17 C13 -0.8070 0.3567 -2.1773 C.3 1 noname 0.0483 18 C14 1.5710 2.9247 1.3494 C.3 1 noname -0.0227 19 C15 0.3195 3.1523 -1.3761 C.3 1 noname 0.0096 20 C16 -2.2421 0.5587 -2.0001 C.2 1 noname 0.0347 21 C17 0.5701 3.5901 2.1782 C.2 1 noname -0.0488 22 O4 -2.8530 1.3728 -2.7257 O.2 1 noname -0.2970 23 N2 -2.9043 -0.1286 -1.0595 N.3 1 noname -0.0895 24 C18 0.7380 3.6504 3.5568 C.2 1 noname -0.0591 25 C19 -0.5506 4.1634 1.5889 C.2 1 noname -0.0591 26 C20 -0.2149 4.2840 4.3459 C.2 1 noname -0.0608 27 C21 -1.5035 4.7969 2.3780 C.2 1 noname -0.0608 28 C22 -1.3357 4.8572 3.7565 C.2 1 noname -0.0682 29 H1 0.9788 -8.3148 2.5689 H 1 noname 0.2213 30 H2 3.0864 -6.2982 1.3125 H 1 noname 0.0373 31 H3 2.1626 -6.3988 -0.3310 H 1 noname 0.0373 32 H4 0.1391 -5.9906 0.7815 H 1 noname 0.0295 33 H5 1.0629 -5.8900 2.4249 H 1 noname 0.0295 34 H6 2.1694 -3.9532 1.6843 H 1 noname 0.0572 35 H7 1.2456 -4.0538 0.0409 H 1 noname 0.0572 36 H8 -0.5931 -2.1123 -0.4935 H 1 noname 0.0657 37 H9 1.5482 -1.9147 3.3343 H 1 noname 0.0650 38 H10 1.9566 0.5784 2.9997 H 1 noname 0.0643 39 H11 -0.4785 1.0752 -2.9283 H 1 noname 0.0411 40 H12 -0.6574 -0.7103 -2.3418 H 1 noname 0.0411 41 H13 2.3026 2.4748 2.0206 H 1 noname 0.0523 42 H14 1.8933 3.6390 0.5918 H 1 noname 0.0523 43 H15 0.2642 4.0227 -0.7224 H 1 noname 0.0293 44 H16 1.2066 3.2261 -2.0052 H 1 noname 0.0293 45 H17 -0.5698 3.1132 -2.0052 H 1 noname 0.0293 46 H18 -3.7837 0.2192 -0.7050 H 1 noname 0.1271 47 H19 -2.5239 -0.9945 -0.7050 H 1 noname 0.1271 48 H20 1.6168 3.2009 4.0189 H 1 noname 0.0626 49 H21 -0.6823 4.1161 0.5079 H 1 noname 0.0626 50 H22 -0.0833 4.3312 5.4269 H 1 noname 0.0622 51 H23 -2.3824 5.2465 1.9158 H 1 noname 0.0622 52 H24 -2.0829 5.3540 4.3753 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 11 14 1 14 12 13 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 21 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 9 36 1 39 10 37 1 40 12 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1