@MOLECULE 50315466 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.0664 -1.5197 -0.1149 O.2 1 noname -0.2792 2 C1 1.4621 -0.4313 -0.2280 C.2 1 noname 0.1082 3 C2 0.3669 0.1407 0.5305 C.2 1 noname 0.0287 4 C3 1.6293 0.6601 -1.1545 C.2 1 noname 0.0598 5 C4 -0.3067 -0.3809 1.6702 C.2 1 noname 0.0574 6 C5 -0.0014 1.3706 -0.0536 C.2 1 noname 0.0608 7 O2 0.7667 1.6841 -1.1029 O.3 1 noname -0.1810 8 C6 2.6644 0.6750 -1.9968 C.2 1 noname 0.0246 9 O3 0.0596 -1.5482 2.2409 O.3 1 noname -0.2747 10 C7 -1.3922 0.3982 2.1780 C.2 1 noname 0.0003 11 C8 -1.0807 2.1557 0.4382 C.2 1 noname 0.0030 12 C9 3.1197 1.7515 -2.7415 C.2 1 noname -0.0363 13 C10 -1.7746 1.6381 1.5711 C.2 1 noname 0.0353 14 C11 4.1708 1.7161 -3.6404 C.2 1 noname -0.0216 15 C12 2.8165 3.1143 -2.5603 C.2 1 noname -0.0914 16 O4 -2.8140 2.3312 2.0827 O.3 1 noname -0.2805 17 C13 4.4365 3.0617 -3.9987 C.2 1 noname -0.0982 18 C14 4.9882 0.6385 -4.0873 C.2 1 noname -0.0033 19 N1 3.6093 3.8776 -3.3364 N.3 1 noname -0.0654 20 C15 1.7887 3.6272 -1.6592 C.3 1 noname 0.0106 21 C16 5.5367 3.4254 -4.8234 C.2 1 noname -0.0336 22 C17 6.0865 0.9951 -4.9192 C.2 1 noname 0.0096 23 C18 3.5738 5.2838 -3.4332 C.3 1 noname -0.0684 24 C19 6.3688 2.3511 -5.2525 C.2 1 noname -0.0157 25 O5 6.8835 0.0205 -5.4064 O.3 1 noname -0.2765 26 C20 7.9478 -0.2192 -4.4974 C.3 1 noname 0.0423 27 H1 3.1850 -0.2786 -2.0846 H 1 noname 0.0658 28 H2 0.0319 -1.4598 3.1964 H 1 noname 0.2182 29 H3 -1.9412 0.0385 3.0482 H 1 noname 0.0677 30 H4 -1.3604 3.1010 -0.0269 H 1 noname 0.0678 31 H5 -2.7750 2.3052 3.0415 H 1 noname 0.2181 32 H6 4.7856 -0.3958 -3.8096 H 1 noname 0.0657 33 H7 2.1005 3.4716 -0.6264 H 1 noname 0.0293 34 H8 1.6465 4.6928 -1.8392 H 1 noname 0.0293 35 H9 0.8517 3.1001 -1.8392 H 1 noname 0.0293 36 H10 5.7296 4.4598 -5.1080 H 1 noname 0.0643 37 H11 3.5628 5.7167 -2.4330 H 1 noname 0.0436 38 H12 4.4552 5.6333 -3.9708 H 1 noname 0.0436 39 H13 2.6758 5.5884 -3.9708 H 1 noname 0.0436 40 H14 7.2495 2.5737 -5.8549 H 1 noname 0.0650 41 H15 7.5783 -0.1360 -3.4753 H 1 noname 0.0535 42 H16 8.3454 -1.2211 -4.6596 H 1 noname 0.0535 43 H17 8.7365 0.5154 -4.6596 H 1 noname 0.0535 @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 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 25 26 1 30 8 27 1 31 9 28 1 32 10 29 1 33 11 30 1 34 16 31 1 35 18 32 1 36 20 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 23 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 26 41 1 45 26 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1