@MOLECULE DB02741 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.5050 4.7372 2.7511 O.2 1 noname -0.2598 2 C1 2.3638 4.1088 1.6798 C.2 1 noname 0.0841 3 O2 3.3467 4.1227 0.7545 O.3 1 noname -0.2191 4 C2 1.1947 3.3958 1.4412 C.2 1 noname 0.0022 5 C3 1.0453 2.6828 0.2152 C.2 1 noname 0.0109 6 C4 0.1637 3.3886 2.4261 C.2 1 noname -0.0009 7 C5 -0.1614 1.9602 -0.0005 C.2 1 noname -0.0085 8 C6 -1.0670 2.7138 2.2141 C.2 1 noname -0.0273 9 C7 -1.2268 2.0368 0.9792 C.2 1 noname -0.0076 10 C8 -0.2966 1.1597 -1.1794 C.2 1 noname -0.0315 11 C9 -2.4509 1.4039 0.7402 C.2 1 noname -0.0006 12 C10 -1.5179 0.4436 -1.3516 C.2 1 noname -0.0139 13 C11 -2.5555 0.5537 -0.3872 C.2 1 noname -0.0110 14 C12 -3.7631 -0.2759 -0.5048 C.2 1 noname 0.0594 15 O3 -4.3197 -0.3802 -1.6192 O.2 1 noname -0.2975 16 C13 -4.3463 -0.9989 0.6662 C.2 1 noname -0.0242 17 C14 -5.4984 -1.7367 0.2962 C.2 1 noname -0.0199 18 C15 -3.9471 -0.9033 2.0397 C.2 1 noname -0.0256 19 C16 -6.2896 -2.2640 1.3333 C.2 1 noname -0.0413 20 C17 -4.7123 -1.4483 3.0817 C.2 1 noname -0.0488 21 C18 -5.9136 -2.0949 2.7239 C.2 1 noname -0.0358 22 C19 -7.5807 -2.9043 0.9938 C.3 1 noname 0.0190 23 C20 -6.8199 -2.4069 3.8560 C.3 1 noname 0.0205 24 C21 -8.6961 -2.3168 1.9072 C.3 1 noname -0.0432 25 C22 -7.4770 -4.4136 1.2219 C.3 1 noname -0.0558 26 C23 -7.8944 -2.7722 -0.4979 C.3 1 noname -0.0558 27 C24 -8.3250 -2.4017 3.4293 C.3 1 noname -0.0432 28 C25 -6.4589 -3.7759 4.4360 C.3 1 noname -0.0558 29 C26 -6.5551 -1.4604 5.0286 C.3 1 noname -0.0558 30 H1 4.2000 4.1348 1.1942 H 1 noname 0.2216 31 H2 1.8333 2.6901 -0.5378 H 1 noname 0.0637 32 H3 0.3209 3.9141 3.3680 H 1 noname 0.0631 33 H4 -1.8553 2.7154 2.9670 H 1 noname 0.0629 34 H5 0.5015 1.0977 -1.9191 H 1 noname 0.0629 35 H6 -3.2950 1.5676 1.4102 H 1 noname 0.0636 36 H7 -1.6590 -0.1919 -2.2259 H 1 noname 0.0630 37 H8 -5.7665 -1.8930 -0.7487 H 1 noname 0.0633 38 H9 -3.0205 -0.3936 2.3035 H 1 noname 0.0630 39 H10 -4.3888 -1.3729 4.1199 H 1 noname 0.0626 40 H11 -8.7554 -1.2557 1.6652 H 1 noname 0.0276 41 H12 -9.5672 -2.9570 1.7682 H 1 noname 0.0276 42 H13 -7.4629 -4.6192 2.2923 H 1 noname 0.0239 43 H14 -8.3350 -4.9095 0.7680 H 1 noname 0.0239 44 H15 -6.5593 -4.7875 0.7680 H 1 noname 0.0239 45 H16 -7.9871 -3.7646 -0.9390 H 1 noname 0.0239 46 H17 -8.8306 -2.2289 -0.6256 H 1 noname 0.0239 47 H18 -7.0888 -2.2289 -0.9918 H 1 noname 0.0239 48 H19 -8.7039 -3.3715 3.7519 H 1 noname 0.0276 49 H20 -8.7290 -1.4870 3.8632 H 1 noname 0.0276 50 H21 -6.4725 -3.7243 5.5247 H 1 noname 0.0239 51 H22 -7.1840 -4.5163 4.0982 H 1 noname 0.0239 52 H23 -5.4629 -4.0624 4.0982 H 1 noname 0.0239 53 H24 -6.3521 -2.0431 5.9271 H 1 noname 0.0239 54 H25 -5.6941 -0.8319 4.8009 H 1 noname 0.0239 55 H26 -7.4303 -0.8319 5.1931 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 2 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 17 37 1 41 18 38 1 42 20 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @SUBSTRUCTURE 1 noname 1