@MOLECULE alrestatin 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8238 -1.2363 -0.1828 C.ar 1 UNL11111111 0.1445 2 C -0.8205 1.2355 -0.1844 C.ar 1 UNL11111111 0.1608 3 C 0.6273 1.2477 -0.4651 C.ar 1 UNL11111111 0.2294 4 C 0.6235 -1.2526 -0.4657 C.ar 1 UNL11111111 0.1929 5 O 1.2832 2.2566 -0.5935 O.2 1 UNL11111111 -0.3144 6 O 1.2763 -2.2633 -0.5960 O.2 1 UNL11111111 -0.2364 7 C 2.7144 -0.0047 -0.8033 C.3 1 UNL11111111 -0.1997 8 C -1.5069 0.0005 -0.0510 C.ar 1 UNL11111111 -0.1849 9 C -2.8916 0.0024 0.2198 C.ar 1 UNL11111111 0.2515 10 C -3.5650 1.2478 0.3520 C.ar 1 UNL11111111 -0.3105 11 C -2.8810 2.4313 0.2220 C.ar 1 UNL11111111 -0.1464 12 C -1.4918 2.4293 -0.0473 C.ar 1 UNL11111111 -0.2853 13 C -1.4982 -2.4280 -0.0426 C.ar 1 UNL11111111 -0.2445 14 C -2.8873 -2.4258 0.2278 C.ar 1 UNL11111111 -0.0847 15 C -3.5688 -1.2406 0.3550 C.ar 1 UNL11111111 -0.3425 16 N 1.2622 -0.0034 -0.6261 N.ar 1 UNL11111111 -0.3175 17 C 3.4054 0.0003 0.5426 C.2 1 UNL11111111 0.2879 18 O 2.9377 0.0028 1.6462 O.2 1 UNL11111111 -0.2574 19 O 4.7501 0.0013 0.3407 O.3 1 UNL11111111 -0.4387 20 H 3.0350 0.8924 -1.3970 H 1 UNL11111111 0.2109 21 H 3.0346 -0.9066 -1.3897 H 1 UNL11111111 0.2258 22 H -4.6353 1.2440 0.5606 H 1 UNL11111111 0.2300 23 H -3.3948 3.3866 0.3256 H 1 UNL11111111 0.1849 24 H -0.9562 3.3806 -0.1447 H 1 UNL11111111 0.2306 25 H -0.9649 -3.3806 -0.1384 H 1 UNL11111111 0.2447 26 H -3.4029 -3.3798 0.3341 H 1 UNL11111111 0.2001 27 H -4.6391 -1.2338 0.5638 H 1 UNL11111111 0.2373 28 H 5.2773 0.0042 1.1764 H 1 UNL11111111 0.3317 @BOND 1 20 7 1 2 21 7 1 3 7 16 1 4 7 17 1 5 16 4 ar 6 16 3 ar 7 6 4 2 8 5 3 2 9 4 1 ar 10 3 2 ar 11 2 8 ar 12 2 12 ar 13 1 8 ar 14 1 13 ar 15 24 12 1 16 25 13 1 17 8 9 ar 18 12 11 ar 19 13 14 ar 20 9 10 ar 21 9 15 ar 22 11 23 1 23 11 10 ar 24 14 26 1 25 14 15 ar 26 19 17 1 27 19 28 1 28 10 22 1 29 15 27 1 30 17 18 2