@MOLECULE DB06793 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.0271 -3.2750 2.0964 O.2 1 noname -0.2534 2 C1 0.9253 -2.7525 1.8569 C.2 1 noname 0.1432 3 O2 0.8753 -1.7646 0.8554 O.3 1 noname -0.1984 4 C2 -0.1865 -3.3226 2.6429 C.3 1 noname 0.0309 5 C3 -0.1337 -0.8090 0.3693 C.3 1 noname 0.1106 6 C4 -0.3149 -4.8160 2.3359 C.3 1 noname -0.0560 7 C5 0.0382 -0.2572 -1.0730 C.2 1 noname -0.0405 8 C6 -0.0898 0.4118 1.4173 C.3 1 noname 0.0030 9 C7 -1.4930 -1.6320 0.2434 C.3 1 noname 0.0067 10 C8 1.0951 -0.7715 -1.9175 C.2 1 noname -0.0477 11 C9 -0.8652 0.7471 -1.6345 C.2 1 noname -0.0477 12 C10 -0.3612 0.1720 2.9325 C.3 1 noname 0.0033 13 C11 1.1105 1.3980 1.3107 C.3 1 noname -0.0582 14 C12 -1.6151 -2.9037 -0.5858 C.2 1 noname -0.0536 15 C13 1.2461 -0.3274 -3.2681 C.2 1 noname -0.0580 16 C14 -0.7071 1.2346 -2.9676 C.2 1 noname -0.0580 17 N1 0.7708 -0.2149 3.7957 N.3 1 noname -0.3089 18 C15 -0.5044 -3.5957 -1.2132 C.2 1 noname -0.0563 19 C16 -2.9450 -3.4450 -0.7177 C.2 1 noname -0.0563 20 C17 0.3430 0.6689 -3.7584 C.2 1 noname -0.0610 21 C18 0.2996 -0.3884 5.1688 C.3 1 noname -0.0136 22 C19 1.7913 0.8314 3.7592 C.3 1 noname -0.0136 23 C20 -0.7109 -4.8249 -1.9243 C.2 1 noname -0.0603 24 C21 -3.1651 -4.6746 -1.4263 C.2 1 noname -0.0603 25 C22 -2.0419 -5.3432 -2.0129 C.2 1 noname -0.0616 26 H1 0.1029 -3.2289 3.6896 H 1 noname 0.0369 27 H2 -1.0931 -2.8367 2.2825 H 1 noname 0.0369 28 H3 -0.3631 -5.3761 3.2697 H 1 noname 0.0236 29 H4 -1.2233 -4.9916 1.7596 H 1 noname 0.0236 30 H5 0.5501 -5.1441 1.7596 H 1 noname 0.0236 31 H6 -0.9940 0.8965 1.0490 H 1 noname 0.0346 32 H7 -1.7032 -1.9827 1.2538 H 1 noname 0.0349 33 H8 -2.1867 -0.9536 -0.2534 H 1 noname 0.0349 34 H9 1.7942 -1.5110 -1.5269 H 1 noname 0.0626 35 H10 -1.6855 1.1465 -1.0381 H 1 noname 0.0626 36 H11 -0.6762 1.1340 3.3369 H 1 noname 0.0434 37 H12 -1.0303 -0.6868 2.9853 H 1 noname 0.0434 38 H13 1.4450 1.6727 2.3111 H 1 noname 0.0235 39 H14 1.9284 0.9180 0.7732 H 1 noname 0.0235 40 H15 0.7985 2.2934 0.7732 H 1 noname 0.0235 41 H16 2.0285 -0.7372 -3.9068 H 1 noname 0.0622 42 H17 -1.3627 2.0088 -3.3662 H 1 noname 0.0622 43 H18 0.5031 -3.1847 -1.1490 H 1 noname 0.0625 44 H19 -3.7923 -2.9194 -0.2774 H 1 noname 0.0625 45 H20 0.4608 1.0140 -4.7856 H 1 noname 0.0622 46 H21 0.2221 -1.4519 5.3946 H 1 noname 0.0394 47 H22 1.0045 0.0787 5.8566 H 1 noname 0.0394 48 H23 -0.6791 0.0787 5.2788 H 1 noname 0.0394 49 H24 2.0628 1.1098 4.7775 H 1 noname 0.0394 50 H25 2.6731 0.4609 3.2365 H 1 noname 0.0394 51 H26 1.3988 1.7037 3.2365 H 1 noname 0.0394 52 H27 0.1235 -5.3525 -2.3863 H 1 noname 0.0622 53 H28 -4.1673 -5.0932 -1.5174 H 1 noname 0.0622 54 H29 -2.2058 -6.2798 -2.5457 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 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 11 16 2 16 12 17 1 17 14 18 2 18 14 19 1 19 15 20 2 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 2 25 23 25 2 26 24 25 1 27 4 26 1 28 4 27 1 29 6 28 1 30 6 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 13 40 1 42 15 41 1 43 16 42 1 44 18 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 22 51 1 53 23 52 1 54 24 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1