@MOLECULE 50314355 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.9517 -1.4570 0.0242 O.2 1 noname -0.2792 2 C1 1.3508 -0.3765 -0.1598 C.2 1 noname 0.1082 3 C2 0.2199 0.2204 0.5237 C.2 1 noname 0.0287 4 C3 1.5584 0.6780 -1.1197 C.2 1 noname 0.0600 5 C4 -0.5046 -0.2581 1.6513 C.2 1 noname 0.0574 6 C5 -0.1237 1.4244 -0.1262 C.2 1 noname 0.0608 7 O2 0.6918 1.6993 -1.1506 O.3 1 noname -0.1810 8 C6 2.6322 0.6635 -1.9120 C.2 1 noname 0.0287 9 O3 -0.1619 -1.3994 2.2856 O.3 1 noname -0.2747 10 C7 -1.6149 0.5360 2.0757 C.2 1 noname 0.0003 11 C8 -1.2271 2.2235 0.2828 C.2 1 noname 0.0030 12 C9 3.1172 1.7105 -2.6803 C.2 1 noname -0.0161 13 C10 -1.9720 1.7485 1.4019 C.2 1 noname 0.0353 14 C11 4.2101 1.6436 -3.5272 C.2 1 noname -0.0162 15 C12 2.8033 3.0787 -2.5684 C.2 1 noname -0.0925 16 O4 -3.0364 2.4565 1.8357 O.3 1 noname -0.2805 17 C13 5.0529 0.5528 -3.8866 C.2 1 noname -0.0175 18 C14 4.4919 2.9771 -3.9228 C.2 1 noname -0.0804 19 N1 3.6274 3.8146 -3.3393 N.3 1 noname -0.0641 20 C15 4.7813 -0.7522 -3.4923 C.2 1 noname -0.0401 21 C16 6.1911 0.8840 -4.6751 C.2 1 noname -0.0411 22 C17 5.6371 3.3165 -4.6959 C.2 1 noname -0.0433 23 C18 3.5861 5.2146 -3.5017 C.3 1 noname -0.0687 24 C19 5.6341 -1.7835 -3.8681 C.2 1 noname -0.0455 25 C20 3.6569 -1.0258 -2.7223 C.2 1 noname -0.0455 26 C21 6.4886 2.2281 -5.0429 C.2 1 noname -0.0468 27 C22 5.3625 -3.0885 -3.4739 C.2 1 noname -0.0571 28 C23 3.3853 -2.3308 -2.3281 C.2 1 noname -0.0571 29 C24 4.2381 -3.3621 -2.7039 C.2 1 noname -0.0586 30 H1 3.1607 -0.2895 -1.9336 H 1 noname 0.0658 31 H2 -0.2029 -1.2627 3.2350 H 1 noname 0.2182 32 H3 -2.2031 0.2092 2.9333 H 1 noname 0.0677 33 H4 -1.4873 3.1481 -0.2325 H 1 noname 0.0678 34 H5 2.0146 3.5169 -1.9567 H 1 noname 0.0797 35 H6 -3.0466 2.4633 2.7956 H 1 noname 0.2181 36 H7 6.8542 0.0852 -5.0070 H 1 noname 0.0629 37 H8 5.8480 4.3412 -5.0018 H 1 noname 0.0642 38 H9 3.5720 5.6937 -2.5227 H 1 noname 0.0436 39 H10 4.4668 5.5425 -4.0539 H 1 noname 0.0436 40 H11 2.6876 5.4900 -4.0539 H 1 noname 0.0436 41 H12 6.5158 -1.5689 -4.4719 H 1 noname 0.0629 42 H13 2.9881 -0.2171 -2.4277 H 1 noname 0.0629 43 H14 7.3980 2.4304 -5.6086 H 1 noname 0.0623 44 H15 6.0313 -3.8972 -3.7686 H 1 noname 0.0622 45 H16 2.5035 -2.5454 -1.7243 H 1 noname 0.0622 46 H17 4.0251 -4.3854 -2.3948 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 21 1 23 18 22 2 24 18 19 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 26 2 29 22 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 8 30 1 35 9 31 1 36 10 32 1 37 11 33 1 38 15 34 1 39 16 35 1 40 21 36 1 41 22 37 1 42 23 38 1 43 23 39 1 44 23 40 1 45 24 41 1 46 25 42 1 47 26 43 1 48 27 44 1 49 28 45 1 50 29 46 1 @SUBSTRUCTURE 1 noname 1