@MOLECULE DB03267 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8998 -3.1841 0.7525 O.2 1 noname -0.2624 2 C1 -0.5195 -2.0205 1.0052 C.2 1 noname 0.0957 3 N1 -0.0679 -1.6834 2.2696 N.3 1 noname 0.1048 4 N2 -0.5409 -1.0499 0.0350 N.3 1 noname -0.0859 5 C2 0.3616 -0.4303 2.6255 C.2 1 noname 0.0722 6 C3 -0.0481 -2.6924 3.2543 C.3 1 noname 0.0331 7 C4 -0.0869 0.2039 0.3357 C.2 1 noname 0.0838 8 C5 -1.0254 -1.3426 -1.2564 C.3 1 noname 0.0137 9 O2 0.7279 -0.1711 3.7922 O.2 1 noname -0.2773 10 C6 0.3706 0.5555 1.6104 C.2 1 noname -0.0172 11 C7 1.2154 -3.3616 3.2257 C.2 1 noname -0.0853 12 N3 0.0927 1.2784 -0.4621 N.2 1 noname -0.2032 13 C8 0.1279 -1.8308 -2.1353 C.3 1 noname -0.0397 14 N4 0.8217 1.8137 1.5806 N.3 1 noname -0.0014 15 C9 1.4603 -4.3564 4.0738 C.2 1 noname -0.0930 16 C10 0.6597 2.2315 0.3042 C.2 1 noname -0.0132 17 C11 -0.3978 -2.1484 -3.5366 C.3 1 noname -0.0549 18 C12 1.0506 3.5511 -0.1831 C.3 1 noname 0.0659 19 C13 0.7555 -2.6366 -4.4155 C.3 1 noname -0.0653 20 C14 2.4286 3.5040 -0.6633 C.2 1 noname -0.0526 21 C15 3.0247 4.6494 -1.1780 C.2 1 noname -0.0469 22 C16 3.1444 2.3139 -0.6056 C.2 1 noname -0.0469 23 C17 4.3367 4.6046 -1.6351 C.2 1 noname -0.0351 24 C18 4.4564 2.2691 -1.0627 C.2 1 noname -0.0351 25 C19 5.0525 3.4144 -1.5775 C.2 1 noname -0.0214 26 N5 6.3172 3.3712 -2.0181 N.3 1 noname -0.1407 27 C20 7.0892 4.4642 -1.9471 C.2 1 noname 0.1270 28 O3 8.2689 4.4240 -2.3582 O.2 1 noname -0.2773 29 C21 6.5522 5.7022 -1.3895 C.3 1 noname 0.0098 30 H1 -0.1199 -2.1873 4.2175 H 1 noname 0.0485 31 H2 -0.8029 -3.4234 2.9646 H 1 noname 0.0485 32 H3 -1.7236 -2.1688 -1.1222 H 1 noname 0.0441 33 H4 -1.3772 -0.3910 -1.6551 H 1 noname 0.0441 34 H5 2.0183 -3.1048 2.5347 H 1 noname 0.0583 35 H6 0.8191 -0.9945 -2.2406 H 1 noname 0.0280 36 H7 0.4726 -2.7723 -1.7077 H 1 noname 0.0280 37 H8 1.2031 2.3365 2.3560 H 1 noname 0.1542 38 H9 0.6440 -4.9898 4.4213 H 1 noname 0.0535 39 H10 2.4772 -4.5385 4.4213 H 1 noname 0.0535 40 H11 -1.0890 -2.9846 -3.4313 H 1 noname 0.0264 41 H12 -0.7426 -1.2069 -3.9642 H 1 noname 0.0264 42 H13 0.4232 3.7656 -1.0482 H 1 noname 0.0395 43 H14 1.0399 4.2201 0.6773 H 1 noname 0.0395 44 H15 1.5730 -2.9826 -3.7830 H 1 noname 0.0230 45 H16 0.4106 -3.4570 -5.0448 H 1 noname 0.0230 46 H17 1.1045 -1.8179 -5.0448 H 1 noname 0.0230 47 H18 2.4634 5.5826 -1.2232 H 1 noname 0.0626 48 H19 2.6770 1.4158 -0.2020 H 1 noname 0.0626 49 H20 4.8041 5.5027 -2.0388 H 1 noname 0.0639 50 H21 5.0177 1.3358 -1.0175 H 1 noname 0.0639 51 H22 6.6886 2.5149 -2.4038 H 1 noname 0.1370 52 H23 6.5748 5.6502 -0.3010 H 1 noname 0.0324 53 H24 7.1570 6.5444 -1.7257 H 1 noname 0.0324 54 H25 5.5241 5.8361 -1.7257 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 7 10 2 13 8 13 1 14 10 14 1 15 11 15 2 16 12 16 2 17 13 17 1 18 14 16 1 19 16 18 1 20 17 19 1 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 6 30 1 33 6 31 1 34 8 32 1 35 8 33 1 36 11 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 17 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 19 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 26 51 1 54 29 52 1 55 29 53 1 56 29 54 1 @SUBSTRUCTURE 1 noname 1