@MOLECULE DB01366 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.5261 5.4036 -1.8948 O.2 1 noname -0.2801 2 C1 1.5921 4.7620 -1.3670 C.2 1 noname 0.0913 3 N1 1.6705 3.3934 -1.2752 N.3 1 noname -0.1303 4 C2 0.4663 5.4462 -0.8703 C.2 1 noname 0.0463 5 C3 0.6539 2.6237 -0.7570 C.2 1 noname 0.0151 6 C4 -0.5966 4.7046 -0.2857 C.2 1 noname -0.0024 7 C5 0.7309 1.2019 -0.8352 C.2 1 noname 0.0228 8 C6 -0.5416 3.2844 -0.2573 C.2 1 noname -0.0003 9 O2 1.8592 0.5835 -1.2441 O.3 1 noname -0.2789 10 C7 -0.4252 0.4591 -0.4663 C.2 1 noname -0.0247 11 C8 -1.6828 2.5262 0.1419 C.2 1 noname -0.0390 12 C9 -1.6164 1.1110 0.0061 C.2 1 noname -0.0392 13 C10 -2.8764 3.1793 0.6712 C.3 1 noname 0.0950 14 O3 -3.9886 2.8771 -0.1584 O.3 1 noname -0.3866 15 C11 -3.1469 2.6752 2.0902 C.3 1 noname 0.0371 16 N2 -4.3422 3.3292 2.6203 N.3 1 noname -0.3088 17 C12 -3.3646 1.1610 2.0607 C.3 1 noname -0.0377 18 C13 -4.1341 4.7760 2.6485 C.3 1 noname 0.0015 19 C14 -3.6351 0.6569 3.4797 C.3 1 noname -0.0638 20 C15 -5.3850 5.4605 3.2031 C.3 1 noname -0.0500 21 C16 -2.9358 5.1016 3.5424 C.3 1 noname -0.0500 22 H1 2.5091 2.9348 -1.6016 H 1 noname 0.1375 23 H2 0.4184 6.5331 -0.9373 H 1 noname 0.0675 24 H3 -1.4540 5.2251 0.1409 H 1 noname 0.0631 25 H4 2.3670 0.3052 -0.4784 H 1 noname 0.2182 26 H5 -0.3978 -0.6275 -0.5469 H 1 noname 0.0650 27 H6 -2.4919 0.5169 0.2680 H 1 noname 0.0627 28 H7 -2.7367 4.2594 0.6267 H 1 noname 0.0668 29 H8 -4.7495 2.6704 0.3892 H 1 noname 0.2109 30 H9 -2.3213 2.9324 2.7539 H 1 noname 0.0495 31 H10 -5.1818 2.8549 2.9205 H 1 noname 0.1228 32 H11 -4.2737 0.9851 1.4857 H 1 noname 0.0281 33 H12 -2.4230 0.7139 1.7420 H 1 noname 0.0281 34 H13 -3.9457 5.0916 1.6223 H 1 noname 0.0459 35 H14 -3.6359 -0.4331 3.4841 H 1 noname 0.0231 36 H15 -2.8567 1.0223 4.1496 H 1 noname 0.0231 37 H16 -4.6052 1.0223 3.8164 H 1 noname 0.0231 38 H17 -5.3552 5.4442 4.2926 H 1 noname 0.0246 39 H18 -5.4183 6.4932 2.8560 H 1 noname 0.0246 40 H19 -6.2727 4.9317 2.8560 H 1 noname 0.0246 41 H20 -3.2307 5.0215 4.5887 H 1 noname 0.0246 42 H21 -2.1282 4.3988 3.3376 H 1 noname 0.0246 43 H22 -2.5949 6.1165 3.3376 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 13 14 1 16 13 15 1 17 15 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 1 23 3 22 1 24 4 23 1 25 6 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @SUBSTRUCTURE 1 noname 1