@MOLECULE DB01002 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0470 -0.3356 0.1138 O.2 1 noname -0.2698 2 C1 -2.1289 -1.1623 0.3037 C.2 1 noname 0.1379 3 N1 -0.8821 -1.0825 -0.3797 N.3 1 noname -0.1374 4 C2 -2.2683 -2.3089 1.2706 C.3 1 noname 0.0842 5 C3 -0.5705 -0.1716 -1.3199 C.2 1 noname -0.0368 6 N2 -3.6578 -2.1200 1.8035 N.3 1 noname -0.2923 7 C4 -1.9380 -3.6327 0.5209 C.3 1 noname -0.0289 8 C5 -1.2698 1.0793 -1.4260 C.2 1 noname -0.0366 9 C6 0.4746 -0.5421 -2.2367 C.2 1 noname -0.0366 10 C7 -4.4201 -3.3567 2.1247 C.3 1 noname -0.0010 11 C8 -3.6146 -1.2544 2.9810 C.3 1 noname -0.0010 12 C9 -3.2270 -4.2783 -0.0016 C.3 1 noname -0.0501 13 C10 -0.9477 1.9695 -2.4847 C.2 1 noname -0.0703 14 C11 -2.3014 1.4317 -0.4548 C.3 1 noname 0.0053 15 C12 0.7969 0.3506 -3.2927 C.2 1 noname -0.0703 16 C13 1.1874 -1.8072 -2.0847 C.3 1 noname 0.0053 17 C14 -4.3830 -4.4496 1.0170 C.3 1 noname -0.0403 18 C15 -2.7392 -1.9002 4.0569 C.3 1 noname -0.0406 19 C16 0.0787 1.5862 -3.4036 C.2 1 noname -0.0661 20 C17 -2.6941 -0.9944 5.2891 C.3 1 noname -0.0549 21 C18 -1.8187 -1.6402 6.3650 C.3 1 noname -0.0653 22 H1 -0.1426 -1.7397 -0.1765 H 1 noname 0.1371 23 H2 -1.5994 -2.3174 2.1312 H 1 noname 0.0564 24 H3 -1.3519 -3.3619 -0.3573 H 1 noname 0.0287 25 H4 -1.5270 -4.3211 1.2594 H 1 noname 0.0287 26 H5 -3.9131 -3.7779 2.9928 H 1 noname 0.0430 27 H6 -5.4573 -3.0309 2.2042 H 1 noname 0.0430 28 H7 -3.1199 -0.3373 2.6614 H 1 noname 0.0430 29 H8 -4.6342 -1.2185 3.3646 H 1 noname 0.0430 30 H9 -3.6039 -3.5859 -0.7544 H 1 noname 0.0268 31 H10 -2.9397 -5.2903 -0.2871 H 1 noname 0.0268 32 H11 -1.4728 2.9190 -2.5890 H 1 noname 0.0625 33 H12 -1.9112 1.2984 0.5542 H 1 noname 0.0280 34 H13 -2.5938 2.4721 -0.5967 H 1 noname 0.0280 35 H14 -3.1693 0.7877 -0.5967 H 1 noname 0.0280 36 H15 1.5809 0.0924 -4.0046 H 1 noname 0.0625 37 H16 1.3122 -2.0288 -1.0248 H 1 noname 0.0280 38 H17 0.6156 -2.6055 -2.5579 H 1 noname 0.0280 39 H18 2.1664 -1.7317 -2.5579 H 1 noname 0.0280 40 H19 -4.1856 -5.3896 1.5322 H 1 noname 0.0279 41 H20 -5.3020 -4.3246 0.4442 H 1 noname 0.0279 42 H21 -3.2403 -2.8195 4.3602 H 1 noname 0.0279 43 H22 -1.7259 -1.9383 3.6570 H 1 noname 0.0279 44 H23 0.3235 2.2634 -4.2218 H 1 noname 0.0622 45 H24 -2.1930 -0.0752 4.9857 H 1 noname 0.0264 46 H25 -3.7074 -0.9564 5.6889 H 1 noname 0.0264 47 H26 -2.1923 -1.3646 7.3511 H 1 noname 0.0230 48 H27 -1.8484 -2.7243 6.2551 H 1 noname 0.0230 49 H28 -0.7917 -1.2919 6.2551 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 17 1 17 11 18 1 18 12 17 1 19 13 19 2 20 15 19 1 21 18 20 1 22 20 21 1 23 3 22 1 24 4 23 1 25 7 24 1 26 7 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 21 49 1 @SUBSTRUCTURE 1 noname 1