@MOLECULE DB06335 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9529 0.8373 -2.3965 O.2 1 noname -0.2878 2 C1 -1.1171 0.0663 -1.8774 C.2 1 noname 0.0565 3 N1 -0.1003 0.5153 -0.8951 N.3 1 noname -0.0503 4 C2 -1.0468 -1.4383 -2.1979 C.3 1 noname 0.0850 5 C3 -0.4422 1.5359 0.1230 C.3 1 noname 0.1049 6 C4 1.3535 0.3359 -1.1486 C.3 1 noname 0.0218 7 N2 -0.9719 -2.3339 -1.0292 N.3 1 noname -0.3198 8 C5 -1.5923 -2.0131 -3.5336 C.3 1 noname -0.0028 9 C6 -1.1336 2.8288 -0.3695 C.1 1 noname 0.0743 10 C7 0.9265 1.9269 0.6950 C.3 1 noname -0.0192 11 C8 2.0349 1.1670 -0.0581 C.3 1 noname -0.0212 12 C9 2.1919 1.5667 -1.5332 C.3 1 noname -0.0323 13 C10 -0.2116 -2.4629 -4.1432 C.3 1 noname -0.0164 14 C11 -2.3008 -1.0496 -4.5867 C.3 1 noname -0.0425 15 C12 -2.5352 -3.2725 -3.3218 C.3 1 noname -0.0425 16 N3 -1.6467 3.7885 -0.7351 N.1 1 noname -0.1888 17 C13 -0.4500 -3.2305 -5.4810 C.3 1 noname 0.0660 18 C14 -2.5570 -1.7783 -5.9570 C.3 1 noname -0.0378 19 C15 -2.7762 -4.0549 -4.6546 C.3 1 noname -0.0378 20 O2 0.7997 -3.6703 -5.9922 O.3 1 noname -0.3897 21 C16 -1.1543 -2.2450 -6.4948 C.3 1 noname -0.0212 22 C17 -1.3596 -4.4826 -5.1835 C.3 1 noname -0.0212 23 C18 -3.4263 -3.0653 -5.6933 C.3 1 noname -0.0473 24 H1 -0.0003 -1.5046 -2.4952 H 1 noname 0.0565 25 H2 -1.1654 1.0651 0.7890 H 1 noname 0.0634 26 H3 1.3240 -0.6658 -1.5773 H 1 noname 0.0475 27 H4 -0.0733 -2.6407 -0.6848 H 1 noname 0.1191 28 H5 -1.8191 -2.6407 -0.5729 H 1 noname 0.1191 29 H6 1.0658 2.9859 0.4776 H 1 noname 0.0297 30 H7 0.9471 1.5750 1.7264 H 1 noname 0.0297 31 H8 2.7579 1.0216 0.7445 H 1 noname 0.0320 32 H9 3.1640 1.3560 -1.9789 H 1 noname 0.0286 33 H10 1.6268 2.4441 -1.8478 H 1 noname 0.0286 34 H11 0.3323 -1.5537 -4.3994 H 1 noname 0.0302 35 H12 0.2231 -3.1800 -3.4468 H 1 noname 0.0302 36 H13 -3.2848 -0.8155 -4.1805 H 1 noname 0.0276 37 H14 -1.5937 -0.2476 -4.7986 H 1 noname 0.0276 38 H15 -1.9961 -3.9562 -2.6660 H 1 noname 0.0276 39 H16 -3.5085 -2.8837 -3.0222 H 1 noname 0.0276 40 H17 -3.0644 -1.1195 -6.6616 H 1 noname 0.0304 41 H18 -3.4235 -4.9189 -4.5038 H 1 noname 0.0304 42 H19 1.3887 -3.8775 -5.2630 H 1 noname 0.2108 43 H20 -0.5313 -1.3517 -6.5406 H 1 noname 0.0298 44 H21 -1.3494 -2.8204 -7.3998 H 1 noname 0.0298 45 H22 -1.5270 -4.9754 -6.1413 H 1 noname 0.0298 46 H23 -0.8799 -5.0244 -4.3684 H 1 noname 0.0298 47 H24 -4.3503 -2.7138 -5.2342 H 1 noname 0.0272 48 H25 -3.4589 -3.6040 -6.6404 H 1 noname 0.0272 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 8 13 1 13 8 14 1 14 8 15 1 15 9 16 3 16 11 10 1 17 11 12 1 18 13 17 1 19 14 18 1 20 15 19 1 21 17 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 18 21 1 26 19 22 1 27 19 23 1 28 4 24 1 29 5 25 1 30 6 26 1 31 7 27 1 32 7 28 1 33 10 29 1 34 10 30 1 35 11 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 13 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 @SUBSTRUCTURE 1 noname 1