@MOLECULE DB01471 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0472 -3.1345 0.1250 O.2 1 noname -0.3012 2 C1 -3.9241 -2.7825 0.5460 C.2 1 noname 0.0936 3 C2 -3.3995 -3.1109 1.8684 C.2 1 noname 0.0228 4 C3 -2.9050 -1.9381 -0.2714 C.3 1 noname 0.0110 5 C4 -2.7318 -2.2066 2.6173 C.2 1 noname -0.0339 6 C5 -2.1856 -0.8285 0.5794 C.3 1 noname -0.0366 7 C6 -2.4616 -0.7880 2.1371 C.3 1 noname -0.0076 8 C7 -2.1859 -2.7426 3.8637 C.3 1 noname -0.0281 9 C8 -1.1906 -0.1212 2.8370 C.3 1 noname -0.0288 10 C9 -3.7373 0.0910 2.3751 C.3 1 noname -0.0556 11 C10 -1.8193 -1.6455 4.8856 C.3 1 noname -0.0371 12 C11 -0.9135 -0.4760 4.3575 C.3 1 noname -0.0314 13 C12 -0.7545 1.3772 2.5693 C.3 1 noname -0.0487 14 C13 -1.4299 -2.3188 6.2048 C.3 1 noname -0.0619 15 C14 0.6637 -0.5187 4.4230 C.3 1 noname -0.0297 16 C15 0.7910 1.5225 2.7756 C.3 1 noname -0.0445 17 C16 1.2690 0.8614 4.1233 C.3 1 noname -0.0008 18 C17 1.5154 -1.0287 5.5979 C.3 1 noname -0.0468 19 C18 2.7576 0.4903 4.0828 C.3 1 noname 0.0677 20 C19 0.9292 1.7407 5.3285 C.3 1 noname -0.0566 21 C20 2.9170 -0.6403 5.1186 C.3 1 noname -0.0236 22 O2 3.5355 1.6097 4.4805 O.3 1 noname -0.3895 23 C21 3.1017 -0.0505 2.6935 C.3 1 noname -0.0355 24 H1 -3.5137 -4.0937 2.3257 H 1 noname 0.0659 25 H2 -2.1259 -2.6346 -0.5812 H 1 noname 0.0350 26 H3 -3.4938 -1.4102 -1.0216 H 1 noname 0.0350 27 H4 -1.1229 -1.0522 0.4861 H 1 noname 0.0280 28 H5 -2.5798 0.1134 0.1977 H 1 noname 0.0280 29 H6 -2.9977 -3.3253 4.2991 H 1 noname 0.0315 30 H7 -1.2562 -3.2335 3.5758 H 1 noname 0.0315 31 H8 -0.5287 -0.6867 2.1812 H 1 noname 0.0314 32 H9 -3.9046 0.2062 3.4460 H 1 noname 0.0239 33 H10 -3.5923 1.0719 1.9224 H 1 noname 0.0239 34 H11 -4.6022 -0.3939 1.9224 H 1 noname 0.0239 35 H12 -2.7151 -1.0659 5.1083 H 1 noname 0.0306 36 H13 -1.2385 0.2306 5.1212 H 1 noname 0.0311 37 H14 -0.9473 1.5803 1.5159 H 1 noname 0.0270 38 H15 -1.2288 1.9877 3.3377 H 1 noname 0.0270 39 H16 -1.4654 -3.4016 6.0844 H 1 noname 0.0233 40 H17 -0.4199 -2.0170 6.4825 H 1 noname 0.0233 41 H18 -2.1271 -2.0170 6.9864 H 1 noname 0.0233 42 H19 0.7706 -1.3302 3.7032 H 1 noname 0.0312 43 H20 1.2588 0.9541 1.9718 H 1 noname 0.0273 44 H21 0.9848 2.5908 2.8719 H 1 noname 0.0273 45 H22 1.2761 -0.4405 6.4839 H 1 noname 0.0271 46 H23 1.4489 -2.1161 5.6313 H 1 noname 0.0271 47 H24 0.6883 1.1085 6.1831 H 1 noname 0.0237 48 H25 1.7853 2.3700 5.5719 H 1 noname 0.0237 49 H26 0.0721 2.3700 5.0889 H 1 noname 0.0237 50 H27 3.4441 -0.2221 5.9762 H 1 noname 0.0296 51 H28 3.3270 -1.5040 4.5951 H 1 noname 0.0296 52 H29 3.5661 1.6538 5.4389 H 1 noname 0.2108 53 H30 3.0961 -1.1402 2.7162 H 1 noname 0.0260 54 H31 2.3632 0.3018 1.9733 H 1 noname 0.0260 55 H32 4.0910 0.3018 2.4013 H 1 noname 0.0260 @BOND 1 1 2 2 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 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 12 9 1 13 9 13 1 14 11 14 1 15 11 12 1 16 12 15 1 17 13 16 1 18 15 17 1 19 15 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 3 24 1 28 4 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 23 55 1 @SUBSTRUCTURE 1 noname 1