@MOLECULE DB02466 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 7.4664 3.2364 -6.4357 O.2 1 noname -0.2599 2 C1 7.8667 3.8141 -5.4020 C.2 1 noname 0.0829 3 O2 8.9707 4.5898 -5.4468 O.3 1 noname -0.2192 4 C2 7.1751 3.6578 -4.2064 C.2 1 noname -0.0042 5 C3 7.6203 4.3002 -3.0570 C.2 1 noname -0.0030 6 C4 6.0385 2.8591 -4.1603 C.2 1 noname -0.0030 7 C5 6.9287 4.1439 -1.8614 C.2 1 noname -0.0325 8 C6 5.3469 2.7028 -2.9647 C.2 1 noname -0.0325 9 C7 5.7920 3.3452 -1.8153 C.2 1 noname -0.0194 10 C8 5.1154 3.1923 -0.6455 C.2 1 noname -0.0178 11 C9 4.0278 2.4281 -0.6014 C.2 1 noname 0.0274 12 C10 3.3512 2.2751 0.5684 C.2 1 noname 0.0624 13 O3 3.7515 2.8529 1.6021 O.2 1 noname -0.3003 14 C11 2.2145 1.4764 0.6146 C.2 1 noname -0.0247 15 C12 2.1015 0.3633 -0.2703 C.2 1 noname -0.0209 16 C13 1.1796 1.7817 1.5449 C.2 1 noname -0.0265 17 C14 0.9036 -0.4184 -0.2028 C.2 1 noname -0.0417 18 C15 -0.0007 0.9909 1.6376 C.2 1 noname -0.0491 19 C16 -0.1472 -0.0968 0.7393 C.2 1 noname -0.0365 20 C17 0.7286 -1.5032 -1.2011 C.3 1 noname 0.0190 21 C18 -1.4954 -0.7408 0.6988 C.3 1 noname 0.0204 22 C19 -0.6992 -1.3732 -1.7959 C.3 1 noname -0.0432 23 C20 0.8713 -2.8605 -0.5096 C.3 1 noname -0.0558 24 C21 1.8366 -1.4438 -2.2545 C.3 1 noname -0.0558 25 C22 -1.7999 -1.4275 -0.6731 C.3 1 noname -0.0432 26 C23 -1.6005 -1.7752 1.8213 C.3 1 noname -0.0558 27 C24 -2.5773 0.2731 1.0763 C.3 1 noname -0.0558 28 H1 9.2569 4.7910 -4.5528 H 1 noname 0.2216 29 H2 8.5116 4.9265 -3.0931 H 1 noname 0.0631 30 H3 5.6894 2.3553 -5.0617 H 1 noname 0.0631 31 H4 7.2778 4.6477 -0.9600 H 1 noname 0.0629 32 H5 4.4556 2.0765 -2.9286 H 1 noname 0.0629 33 H6 5.4484 3.6876 0.2666 H 1 noname 0.0630 34 H7 3.6948 1.9327 -1.5134 H 1 noname 0.0663 35 H8 2.9000 0.1195 -0.9710 H 1 noname 0.0633 36 H9 1.2939 2.6430 2.2031 H 1 noname 0.0630 37 H10 -0.7712 1.2121 2.3762 H 1 noname 0.0626 38 H11 -0.7534 -0.3777 -2.2366 H 1 noname 0.0276 39 H12 -0.8478 -2.2543 -2.4201 H 1 noname 0.0276 40 H13 0.8566 -2.7209 0.5713 H 1 noname 0.0239 41 H14 0.0444 -3.5069 -0.8037 H 1 noname 0.0239 42 H15 1.8146 -3.3207 -0.8037 H 1 noname 0.0239 43 H16 2.8063 -1.3918 -1.7593 H 1 noname 0.0239 44 H17 1.7942 -2.3373 -2.8773 H 1 noname 0.0239 45 H18 1.6989 -0.5599 -2.8773 H 1 noname 0.0239 46 H19 -1.9077 -2.4858 -0.4353 H 1 noname 0.0276 47 H20 -2.6447 -0.8716 -1.0797 H 1 noname 0.0276 48 H21 -1.5607 -2.7780 1.3962 H 1 noname 0.0239 49 H22 -0.7717 -1.6422 2.5167 H 1 noname 0.0239 50 H23 -2.5439 -1.6422 2.3508 H 1 noname 0.0239 51 H24 -2.6491 0.3404 2.1619 H 1 noname 0.0239 52 H25 -2.3181 1.2499 0.6681 H 1 noname 0.0239 53 H26 -3.5353 -0.0488 0.6681 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 2 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 19 1 22 19 21 1 23 20 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 21 27 1 29 22 25 1 30 3 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 10 33 1 36 11 34 1 37 15 35 1 38 16 36 1 39 18 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1