@MOLECULE DB06866 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.3691 -1.1242 -2.6587 O.2 1 noname -0.2546 2 C1 1.3824 -1.3295 -1.9562 C.2 1 noname 0.1368 3 O2 2.3050 -2.2330 -2.3500 O.3 1 noname -0.2178 4 C2 1.5773 -0.5567 -0.6502 C.3 1 noname 0.0542 5 C3 2.8906 0.2579 -0.7240 C.3 1 noname 0.0227 6 C4 1.6493 -1.4961 0.4651 C.3 1 noname -0.0404 7 C5 3.2700 1.0790 0.4381 C.2 1 noname -0.0503 8 C6 2.8437 1.2924 -1.8717 C.3 1 noname 0.0658 9 C7 0.3506 -2.3017 0.5380 C.3 1 noname -0.0521 10 C8 3.2873 2.4554 0.1208 C.2 1 noname -0.0446 11 C9 3.6886 0.6127 1.7194 C.2 1 noname -0.0511 12 O3 3.9698 1.0832 -2.7287 O.3 1 noname -0.3920 13 C10 2.8835 2.7114 -1.2552 C.3 1 noname 0.0240 14 C11 0.4261 -3.2861 1.7068 C.3 1 noname -0.0467 15 C12 3.6983 3.4391 1.0579 C.2 1 noname -0.0452 16 C13 4.1473 1.5874 2.6599 C.2 1 noname -0.0502 17 C14 -0.8726 -4.0917 1.7798 C.3 1 noname -0.0009 18 C15 4.1484 2.9776 2.3357 C.2 1 noname -0.0404 19 C16 -0.8021 -5.0118 2.8721 C.2 1 noname -0.0860 20 C17 4.5939 3.8985 3.2768 C.2 1 noname -0.0315 21 N1 -1.7840 -5.7874 3.1168 N.2 1 noname -0.2832 22 N2 0.2715 -5.0578 3.6215 N.3 1 noname -0.1453 23 C18 4.5999 5.2549 2.9732 C.2 1 noname -0.0180 24 C19 5.0336 3.4629 4.5214 C.2 1 noname -0.0595 25 C20 5.0454 6.1758 3.9143 C.2 1 noname 0.0034 26 C21 5.4791 4.3838 5.4625 C.2 1 noname -0.0481 27 O4 5.0512 7.4932 3.6194 O.3 1 noname -0.2769 28 C22 5.4851 5.7402 5.1589 C.2 1 noname -0.0306 29 C23 6.2982 7.8424 3.0369 C.3 1 noname 0.0423 30 H1 2.7122 -2.6319 -1.5776 H 1 noname 0.2213 31 H2 0.7204 0.0895 -0.4598 H 1 noname 0.0416 32 H3 3.6366 -0.5340 -0.7911 H 1 noname 0.0387 33 H4 2.4538 -2.1899 0.2211 H 1 noname 0.0275 34 H5 1.7099 -0.8868 1.3668 H 1 noname 0.0275 35 H6 1.9767 1.1672 -2.5204 H 1 noname 0.0610 36 H7 -0.4453 -1.5949 0.7729 H 1 noname 0.0267 37 H8 0.2987 -2.8980 -0.3729 H 1 noname 0.0267 38 H9 3.6590 -0.4477 1.9702 H 1 noname 0.0625 39 H10 4.7548 0.9373 -2.1957 H 1 noname 0.2104 40 H11 3.6839 3.2817 -1.7265 H 1 noname 0.0342 41 H12 1.8713 3.1149 -1.2256 H 1 noname 0.0342 42 H13 1.2220 -3.9929 1.4720 H 1 noname 0.0271 43 H14 0.4781 -2.6898 2.6177 H 1 noname 0.0271 44 H15 3.6697 4.4996 0.8077 H 1 noname 0.0632 45 H16 4.5017 1.2656 3.6392 H 1 noname 0.0629 46 H17 -1.6807 -3.4036 2.0279 H 1 noname 0.0342 47 H18 -0.9368 -4.7068 0.8822 H 1 noname 0.0342 48 H19 -1.8999 -5.8790 4.1159 H 1 noname 0.1884 49 H20 0.6478 -5.9495 3.9104 H 1 noname 0.1254 50 H21 0.7228 -4.2017 3.9104 H 1 noname 0.1254 51 H22 4.2551 5.5965 1.9972 H 1 noname 0.0656 52 H23 5.0289 2.3992 4.7595 H 1 noname 0.0629 53 H24 5.8239 4.0422 6.4385 H 1 noname 0.0623 54 H25 5.8345 6.4623 5.8969 H 1 noname 0.0650 55 H26 7.0233 8.0454 3.8250 H 1 noname 0.0535 56 H27 6.6543 7.0179 2.4192 H 1 noname 0.0535 57 H28 6.1743 8.7319 2.4192 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 10 13 1 16 11 16 2 17 14 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 23 25 1 27 24 26 2 28 25 27 1 29 25 28 2 30 26 28 1 31 27 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 26 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1