@MOLECULE DB01166 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.2317 1.3073 -0.8492 O.2 1 noname -0.2760 2 C1 1.9973 1.2792 -0.6542 C.2 1 noname 0.1289 3 N1 1.4456 1.0901 0.6566 N.3 1 noname -0.1408 4 C2 0.9826 1.4473 -1.8194 C.3 1 noname 0.0256 5 C3 0.1233 0.9980 0.9675 C.2 1 noname -0.0288 6 C4 -0.5224 1.2562 -1.4865 C.3 1 noname -0.0179 7 C5 -0.8723 1.0790 -0.0594 C.2 1 noname -0.0192 8 C6 -0.1988 0.8191 2.3422 C.2 1 noname -0.0247 9 C7 -2.2444 0.9739 0.2730 C.2 1 noname -0.0178 10 C8 -1.5694 0.7105 2.6668 C.2 1 noname -0.0222 11 C9 -2.5673 0.7653 1.6440 C.2 1 noname 0.0009 12 O2 -3.8785 0.6788 1.9969 O.3 1 noname -0.2755 13 C10 -4.3576 -0.6689 1.9780 C.3 1 noname 0.0534 14 C11 -5.8156 -0.6240 2.4114 C.3 1 noname -0.0286 15 C12 -6.1884 -2.0818 2.5446 C.3 1 noname -0.0441 16 C13 -7.6453 -2.3614 2.9715 C.3 1 noname 0.0711 17 C14 -8.2344 -3.6502 2.5257 C.2 1 noname 0.0457 18 N2 -9.4591 -4.0510 2.8876 N.2 1 noname -0.1302 19 N3 -7.7901 -4.6318 1.7094 N.3 1 noname 0.0542 20 N4 -9.7236 -5.1676 2.2996 N.2 1 noname -0.0897 21 N5 -8.7293 -5.5332 1.5797 N.2 1 noname -0.1840 22 C15 -6.5345 -4.6749 1.0390 C.3 1 noname 0.0011 23 C16 -5.5783 -5.7969 1.5783 C.3 1 noname -0.0324 24 C17 -6.7988 -4.5133 -0.4927 C.3 1 noname -0.0324 25 C18 -4.6877 -6.4139 0.4523 C.3 1 noname -0.0514 26 C19 -6.6663 -5.8794 -1.2213 C.3 1 noname -0.0514 27 C20 -5.4020 -6.7109 -0.8905 C.3 1 noname -0.0531 28 H1 2.0604 1.0127 1.4542 H 1 noname 0.1371 29 H2 1.0745 2.4887 -2.1277 H 1 noname 0.0364 30 H3 1.2213 0.6481 -2.5211 H 1 noname 0.0364 31 H4 -1.0164 2.1857 -1.7693 H 1 noname 0.0321 32 H5 -0.8198 0.3171 -1.9532 H 1 noname 0.0321 33 H6 0.5705 0.7674 3.1127 H 1 noname 0.0640 34 H7 -3.0172 1.0501 -0.4920 H 1 noname 0.0653 35 H8 -1.8580 0.5841 3.7103 H 1 noname 0.0650 36 H9 -4.3189 -0.9933 0.9381 H 1 noname 0.0571 37 H10 -3.7905 -1.2063 2.7380 H 1 noname 0.0571 38 H11 -5.8613 -0.1740 3.4031 H 1 noname 0.0290 39 H12 -6.3999 -0.2016 1.5939 H 1 noname 0.0290 40 H13 -6.0882 -2.4919 1.5396 H 1 noname 0.0272 41 H14 -5.5628 -2.4606 3.3527 H 1 noname 0.0272 42 H15 -7.6316 -2.4307 4.0593 H 1 noname 0.0347 43 H16 -8.2532 -1.6008 2.4816 H 1 noname 0.0347 44 H17 -5.9878 -3.7851 1.3511 H 1 noname 0.0527 45 H18 -4.8931 -5.3067 2.2699 H 1 noname 0.0286 46 H19 -6.2224 -6.6033 1.9290 H 1 noname 0.0286 47 H20 -7.8397 -4.2076 -0.5986 H 1 noname 0.0286 48 H21 -6.0022 -3.8788 -0.8810 H 1 noname 0.0286 49 H22 -3.9437 -5.6525 0.2181 H 1 noname 0.0267 50 H23 -4.3719 -7.3866 0.8295 H 1 noname 0.0267 51 H24 -7.5048 -6.4789 -0.8667 H 1 noname 0.0267 52 H25 -6.5802 -5.6353 -2.2801 H 1 noname 0.0267 53 H26 -4.6785 -6.4456 -1.6615 H 1 noname 0.0266 54 H27 -5.7535 -7.7390 -0.8036 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 9 11 2 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 21 2 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 3 28 1 32 4 29 1 33 4 30 1 34 6 31 1 35 6 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 @SUBSTRUCTURE 1 noname 1