@MOLECULE DB01157 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 6.7236 3.5721 0.3285 O.3 1 noname -0.2622 2 C1 7.4962 3.1129 -0.6788 C.2 1 noname 0.0148 3 C2 5.4823 2.8824 0.3252 C.3 1 noname 0.0425 4 C3 8.3557 2.0421 -0.4629 C.2 1 noname 0.0300 5 C4 7.4322 3.7110 -1.9320 C.2 1 noname 0.0300 6 O2 8.4179 1.4612 0.7542 O.3 1 noname -0.2650 7 C5 9.1512 1.5693 -1.5001 C.2 1 noname -0.0411 8 O3 6.5974 4.7510 -2.1417 O.3 1 noname -0.2650 9 C6 8.2277 3.2382 -2.9691 C.2 1 noname -0.0411 10 C7 9.4100 2.1083 1.5373 C.3 1 noname 0.0424 11 C8 9.0872 2.1674 -2.7532 C.2 1 noname -0.0283 12 C9 7.2750 5.9664 -1.8588 C.3 1 noname 0.0424 13 N1 9.8541 1.7116 -3.7531 N.3 1 noname -0.1408 14 C10 9.6131 2.4733 -4.9150 C.3 1 noname 0.0254 15 C11 10.4487 1.9767 -6.0044 C.2 1 noname -0.0426 16 C12 9.9448 0.9518 -6.8519 C.2 1 noname -0.0163 17 C13 11.7587 2.5361 -6.1924 C.2 1 noname -0.0251 18 C14 10.7906 0.5024 -7.8942 C.2 1 noname -0.0721 19 C15 8.6126 0.3875 -6.6554 C.3 1 noname 0.0086 20 C16 12.6131 2.0814 -7.2460 C.2 1 noname -0.0121 21 C17 10.3440 -0.5109 -8.7645 C.2 1 noname 0.0362 22 C18 12.1104 1.0517 -8.0998 C.2 1 noname 0.0507 23 N2 11.1763 -0.9249 -9.7582 N.2 1 noname -0.2710 24 N3 9.1280 -1.0543 -8.6174 N.3 1 noname -0.1130 25 N4 12.8884 0.5839 -9.1203 N.2 1 noname -0.2790 26 C19 12.4253 -0.3964 -9.9429 C.2 1 noname 0.0753 27 N5 13.1976 -0.8474 -10.9408 N.3 1 noname -0.0804 28 H1 5.1627 2.7048 1.3521 H 1 noname 0.0535 29 H2 4.7335 3.4844 -0.1894 H 1 noname 0.0535 30 H3 5.5981 1.9285 -0.1894 H 1 noname 0.0535 31 H4 9.8252 0.7296 -1.3308 H 1 noname 0.0667 32 H5 8.1775 3.7072 -3.9518 H 1 noname 0.0667 33 H6 9.1891 1.9643 2.5950 H 1 noname 0.0535 34 H7 10.3874 1.6832 1.3091 H 1 noname 0.0535 35 H8 9.4150 3.1741 1.3091 H 1 noname 0.0535 36 H9 7.3487 6.0986 -0.7793 H 1 noname 0.0535 37 H10 8.2756 5.9334 -2.2899 H 1 noname 0.0535 38 H11 6.7210 6.8002 -2.2899 H 1 noname 0.0535 39 H12 10.4948 0.9377 -3.6501 H 1 noname 0.1285 40 H13 8.5749 2.2871 -5.1901 H 1 noname 0.0482 41 H14 9.9433 3.4868 -4.6875 H 1 noname 0.0482 42 H15 12.1113 3.3206 -5.5228 H 1 noname 0.0626 43 H16 8.4084 0.3011 -5.5882 H 1 noname 0.0280 44 H17 7.8703 1.0397 -7.1157 H 1 noname 0.0280 45 H18 8.5645 -0.5993 -7.1157 H 1 noname 0.0280 46 H19 13.6076 2.5028 -7.3925 H 1 noname 0.0645 47 H20 8.3128 -0.4606 -8.5620 H 1 noname 0.1258 48 H21 9.0266 -2.0577 -8.5620 H 1 noname 0.1258 49 H22 12.7969 -1.0174 -11.8522 H 1 noname 0.1273 50 H23 14.1804 -1.0174 -10.7815 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 9 11 1 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 18 21 2 22 18 22 1 23 20 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 25 26 1 29 26 27 1 30 3 28 1 31 3 29 1 32 3 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 10 35 1 38 12 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 17 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 24 47 1 50 24 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1