@MOLECULE DB01349 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.9758 0.8020 -2.9710 O.2 1 noname -0.2728 2 C1 0.6055 1.2527 -1.8655 C.2 1 noname 0.1407 3 N1 0.8991 0.5444 -0.6377 N.3 1 noname -0.1005 4 C2 -0.1794 2.5830 -1.7719 C.3 1 noname 0.0260 5 C3 0.5716 0.9880 0.6340 C.2 1 noname 0.0530 6 C4 1.5769 -0.7035 -0.8091 C.3 1 noname 0.0374 7 C5 -0.5238 3.0807 -0.3457 C.3 1 noname -0.0146 8 N2 0.9120 0.2487 1.7490 N.2 1 noname -0.2213 9 C6 -0.1029 2.2327 0.7912 C.2 1 noname 0.0142 10 C7 0.6354 -1.8291 -0.7530 C.2 1 noname -0.0431 11 C8 0.6478 0.6733 3.0134 C.2 1 noname 0.0600 12 C9 -0.3582 2.6609 2.1102 C.2 1 noname 0.0241 13 C10 0.5363 -2.6997 0.3866 C.2 1 noname -0.0475 14 C11 -0.1422 -1.9898 -1.9309 C.2 1 noname -0.0475 15 N3 0.0246 1.8767 3.1607 N.2 1 noname -0.2450 16 C12 1.0188 -0.1320 4.1734 C.3 1 noname 0.0670 17 C13 -1.0280 3.9356 2.3515 C.3 1 noname 0.0367 18 C14 -0.4461 -3.7516 0.3072 C.2 1 noname -0.0411 19 C15 -1.0795 -3.0319 -1.9730 C.2 1 noname -0.0411 20 C16 -1.3066 -3.9074 -0.8575 C.2 1 noname -0.0389 21 C17 -2.4327 -4.8467 -1.0012 C.2 1 noname 0.0053 22 C18 -3.4858 -4.8321 -2.0399 C.2 1 noname -0.0053 23 C19 -2.5283 -5.8822 0.0093 C.2 1 noname -0.0359 24 C20 -3.8391 -3.7681 -2.9451 C.2 1 noname 0.1360 25 C21 -4.4424 -5.9082 -2.1292 C.2 1 noname -0.0100 26 C22 -3.5492 -6.8671 -0.0467 C.2 1 noname -0.0332 27 N4 -4.3452 -3.8028 -4.1991 N.2 1 noname -0.1022 28 N5 -3.7893 -2.4655 -2.6418 N.2 1 noname -0.2414 29 C23 -4.4609 -6.9036 -1.1238 C.2 1 noname -0.0487 30 N6 -4.5159 -2.5967 -4.6244 N.2 1 noname -0.1772 31 N7 -4.1732 -1.7912 -3.6731 N.3 1 noname 0.0472 32 H1 0.4871 3.3389 -2.1873 H 1 noname 0.0364 33 H2 -1.1400 2.3832 -2.2467 H 1 noname 0.0364 34 H3 1.9884 -0.6847 -1.8182 H 1 noname 0.0490 35 H4 2.2418 -0.8035 0.0488 H 1 noname 0.0490 36 H5 0.0347 4.0064 -0.2073 H 1 noname 0.0322 37 H6 -1.6120 3.0864 -0.2839 H 1 noname 0.0322 38 H7 1.1713 -2.5694 1.2630 H 1 noname 0.0626 39 H8 -0.0219 -1.3256 -2.7868 H 1 noname 0.0626 40 H9 0.9385 -1.1896 3.9222 H 1 noname 0.0312 41 H10 2.0452 0.0962 4.4608 H 1 noname 0.0312 42 H11 0.3498 0.0962 5.0031 H 1 noname 0.0312 43 H12 -1.1157 4.1024 3.4251 H 1 noname 0.0296 44 H13 -0.4463 4.7419 1.9048 H 1 noname 0.0296 45 H14 -2.0220 3.9140 1.9048 H 1 noname 0.0296 46 H15 -0.5400 -4.4431 1.1445 H 1 noname 0.0629 47 H16 -1.6453 -3.1646 -2.8951 H 1 noname 0.0629 48 H17 -1.8144 -5.9214 0.8320 H 1 noname 0.0629 49 H18 -5.1506 -5.9693 -2.9556 H 1 noname 0.0630 50 H19 -3.6343 -7.6065 0.7496 H 1 noname 0.0622 51 H20 -5.1898 -7.7121 -1.1801 H 1 noname 0.0622 52 H21 -4.2012 -0.7831 -3.7276 H 1 noname 0.2008 @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 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 12 15 1 19 13 18 1 20 14 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 2 29 24 27 1 30 24 28 2 31 25 29 2 32 26 29 1 33 27 30 2 34 28 31 1 35 30 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 7 37 1 42 13 38 1 43 14 39 1 44 16 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 23 48 1 53 25 49 1 54 26 50 1 55 29 51 1 56 31 52 1 @SUBSTRUCTURE 1 noname 1