@MOLECULE DB03466 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0077 -1.1156 9.8949 O.2 1 noname -0.2598 2 C1 0.1725 -1.6622 8.7853 C.2 1 noname 0.0841 3 O2 1.1467 -2.5851 8.6377 O.3 1 noname -0.2191 4 C2 -0.6301 -1.3197 7.7034 C.2 1 noname 0.0019 5 C3 -0.4105 -1.9528 6.4461 C.2 1 noname 0.0077 6 C4 -1.6558 -0.3415 7.8778 C.2 1 noname -0.0010 7 C5 -1.2426 -1.5771 5.3451 C.2 1 noname -0.0230 8 C6 -2.4945 0.0506 6.8028 C.2 1 noname -0.0283 9 C7 -2.2722 -0.5652 5.5428 C.2 1 noname -0.0165 10 C8 -1.0235 -2.1955 4.0818 C.2 1 noname -0.0414 11 C9 -3.0834 -0.1556 4.4666 C.2 1 noname -0.0287 12 C10 -1.8558 -1.7750 3.0045 C.2 1 noname -0.0424 13 C11 -2.8646 -0.7765 3.2048 C.2 1 noname -0.0349 14 C12 -3.7759 -0.4190 2.0999 C.3 1 noname 0.1042 15 O3 -4.1513 0.9644 2.0357 O.3 1 noname -0.3835 16 C13 -4.9874 -1.2469 2.0626 C.2 1 noname -0.0471 17 C14 -5.1018 -1.9665 0.8502 C.2 1 noname -0.0484 18 C15 -5.9376 -1.3756 3.1307 C.2 1 noname -0.0542 19 C16 -6.1750 -2.8799 0.7471 C.2 1 noname -0.0509 20 C17 -7.0216 -2.2795 3.0181 C.2 1 noname -0.0584 21 C18 -7.1117 -3.0476 1.8349 C.2 1 noname -0.0539 22 C19 -6.2262 -3.7251 -0.4652 C.3 1 noname 0.0182 23 C20 -8.1208 -4.1453 1.8544 C.3 1 noname 0.0177 24 C21 -6.4706 -5.1865 0.0064 C.3 1 noname -0.0432 25 C22 -7.3883 -3.2745 -1.3525 C.3 1 noname -0.0558 26 C23 -4.9641 -3.5534 -1.3128 C.3 1 noname -0.0558 27 C24 -7.7531 -5.3191 0.9001 C.3 1 noname -0.0432 28 C25 -9.4914 -3.5851 1.4691 C.3 1 noname -0.0558 29 C26 -8.3479 -4.6303 3.2876 C.3 1 noname -0.0558 30 H1 1.4495 -2.8719 9.5024 H 1 noname 0.2216 31 H2 0.3716 -2.7031 6.3298 H 1 noname 0.0637 32 H3 -1.8022 0.1173 8.8557 H 1 noname 0.0631 33 H4 -3.2785 0.7954 6.9396 H 1 noname 0.0629 34 H5 -0.2542 -2.9555 3.9455 H 1 noname 0.0629 35 H6 -3.8478 0.6091 4.6044 H 1 noname 0.0633 36 H7 -1.7198 -2.2208 2.0192 H 1 noname 0.0626 37 H8 -3.1750 -0.5950 1.2077 H 1 noname 0.0704 38 H9 -4.2456 1.3120 2.9256 H 1 noname 0.2114 39 H10 -4.3952 -1.8236 0.0327 H 1 noname 0.0629 40 H11 -5.8348 -0.7799 4.0378 H 1 noname 0.0626 41 H12 -7.7600 -2.3804 3.8135 H 1 noname 0.0625 42 H13 -6.6655 -5.7648 -0.8968 H 1 noname 0.0276 43 H14 -5.6246 -5.4414 0.6447 H 1 noname 0.0276 44 H15 -8.2199 -2.9520 -0.7260 H 1 noname 0.0239 45 H16 -7.0646 -2.4454 -1.9818 H 1 noname 0.0239 46 H17 -7.7082 -4.1050 -1.9818 H 1 noname 0.0239 47 H18 -4.1002 -3.4359 -0.6585 H 1 noname 0.0239 48 H19 -4.8264 -4.4329 -1.9419 H 1 noname 0.0239 49 H20 -5.0664 -2.6692 -1.9419 H 1 noname 0.0239 50 H21 -7.5480 -6.1593 1.5636 H 1 noname 0.0276 51 H22 -8.5830 -5.3712 0.1954 H 1 noname 0.0276 52 H23 -10.0564 -3.3541 2.3722 H 1 noname 0.0239 53 H24 -9.3604 -2.6772 0.8804 H 1 noname 0.0239 54 H25 -10.0338 -4.3248 0.8804 H 1 noname 0.0239 55 H26 -8.3509 -5.7201 3.3062 H 1 noname 0.0239 56 H27 -7.5484 -4.2581 3.9281 H 1 noname 0.0239 57 H28 -9.3064 -4.2581 3.6495 H 1 noname 0.0239 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 9 1 11 9 11 2 12 10 12 1 13 11 13 1 14 12 13 2 15 13 14 1 16 14 15 1 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 21 1 25 21 23 1 26 22 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 23 29 1 32 24 27 1 33 3 30 1 34 5 31 1 35 6 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1