@MOLECULE DB06886 67 69 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6186 -2.8896 -0.4127 O.2 1 noname -0.2524 2 C1 -2.7473 -1.7077 -0.7990 C.2 1 noname 0.0510 3 O2 -1.8646 -0.6309 -0.5507 O.3 1 noname -0.1973 4 N1 -3.8541 -1.1517 -1.6089 N.3 1 noname -0.0302 5 C2 -0.7400 -1.1737 0.1268 C.3 1 noname 0.0828 6 C3 -4.7930 -2.1691 -2.1118 C.3 1 noname 0.0874 7 C4 0.0929 -0.0500 0.4960 C.2 1 noname -0.0434 8 C5 -4.1703 -3.1099 -3.1669 C.2 1 noname 0.0540 9 C6 -6.0131 -1.4765 -2.7243 C.3 1 noname -0.0407 10 C7 1.0887 0.4092 -0.4311 C.2 1 noname -0.0497 11 C8 -0.1387 0.5848 1.7629 C.2 1 noname -0.0497 12 O3 -3.1064 -2.7834 -3.7360 O.2 1 noname -0.2885 13 N2 -4.8219 -4.3962 -3.5111 N.3 1 noname -0.0561 14 C9 1.8673 1.5620 -0.0779 C.2 1 noname -0.0585 15 C10 0.6477 1.7364 2.1018 C.2 1 noname -0.0585 16 C11 -3.8315 -5.2248 -4.1969 C.3 1 noname 0.0907 17 C12 -5.2682 -5.2543 -2.3918 C.3 1 noname 0.0067 18 C13 1.6343 2.2099 1.1780 C.2 1 noname -0.0611 19 C14 -4.4766 -5.9545 -5.2845 C.2 1 noname 0.0478 20 C15 -3.2671 -6.2189 -3.1801 C.3 1 noname -0.0274 21 C16 -4.4521 -6.5398 -2.3076 C.3 1 noname -0.0379 22 O4 -4.4660 -7.2044 -5.2912 O.2 1 noname -0.2903 23 N3 -5.0800 -5.2843 -6.2756 N.3 1 noname -0.0704 24 C17 -5.7030 -5.9890 -7.3260 C.3 1 noname 0.0438 25 C18 -6.3104 -4.9945 -8.3175 C.3 1 noname 0.0674 26 C19 -6.8080 -6.8810 -6.7567 C.3 1 noname -0.0094 27 O5 -5.2849 -4.1666 -8.8459 O.3 1 noname -0.3916 28 C20 -7.3468 -4.1275 -7.5999 C.3 1 noname -0.0374 29 C21 -7.4531 -7.6107 -7.8444 C.2 1 noname -0.0542 30 C22 -8.4943 -8.4898 -7.5700 C.2 1 noname -0.0568 31 C23 -7.0261 -7.4264 -9.1543 C.2 1 noname -0.0568 32 C24 -9.1085 -9.1845 -8.6055 C.2 1 noname -0.0604 33 C25 -7.6403 -8.1211 -10.1898 C.2 1 noname -0.0604 34 C26 -8.6814 -9.0002 -9.9154 C.2 1 noname -0.0616 35 H1 -3.9593 -0.1658 -1.8012 H 1 noname 0.1342 36 H2 -1.1077 -1.6305 1.0456 H 1 noname 0.0625 37 H3 -0.1873 -1.7732 -0.5966 H 1 noname 0.0625 38 H4 -5.0520 -2.7525 -1.2283 H 1 noname 0.0564 39 H5 -6.6603 -1.1092 -1.9279 H 1 noname 0.0251 40 H6 -5.6846 -0.6397 -3.3406 H 1 noname 0.0251 41 H7 -6.5632 -2.1877 -3.3406 H 1 noname 0.0251 42 H8 1.2494 -0.1044 -1.3790 H 1 noname 0.0626 43 H9 -0.8928 0.2019 2.4505 H 1 noname 0.0626 44 H10 2.6295 1.9425 -0.7580 H 1 noname 0.0622 45 H11 0.4968 2.2472 3.0528 H 1 noname 0.0622 46 H12 -3.0661 -4.5851 -4.6363 H 1 noname 0.0568 47 H13 -5.0605 -4.6880 -1.4839 H 1 noname 0.0436 48 H14 -6.2912 -5.5445 -2.6312 H 1 noname 0.0436 49 H15 2.2247 3.0884 1.4382 H 1 noname 0.0622 50 H16 -2.9879 -7.1291 -3.7108 H 1 noname 0.0288 51 H17 -2.5320 -5.6991 -2.5656 H 1 noname 0.0288 52 H18 -4.0975 -6.6579 -1.2837 H 1 noname 0.0280 53 H19 -5.0176 -7.3404 -2.7843 H 1 noname 0.0280 54 H20 -5.0656 -4.2753 -6.2321 H 1 noname 0.1314 55 H21 -4.9083 -6.5777 -7.7843 H 1 noname 0.0499 56 H22 -6.7448 -5.5047 -9.1773 H 1 noname 0.0613 57 H23 -6.3321 -7.6356 -6.1304 H 1 noname 0.0333 58 H24 -7.5742 -6.2290 -6.3374 H 1 noname 0.0333 59 H25 -4.7917 -3.7685 -8.1248 H 1 noname 0.2104 60 H26 -7.2233 -4.2309 -6.5219 H 1 noname 0.0257 61 H27 -7.2067 -3.0843 -7.8833 H 1 noname 0.0257 62 H28 -8.3489 -4.4496 -7.8833 H 1 noname 0.0257 63 H29 -8.8291 -8.6344 -6.5428 H 1 noname 0.0625 64 H30 -6.2096 -6.7370 -9.3694 H 1 noname 0.0625 65 H31 -9.9249 -9.8739 -8.3904 H 1 noname 0.0622 66 H32 -7.3054 -7.9765 -11.2169 H 1 noname 0.0622 67 H33 -9.1631 -9.5450 -10.7274 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 10 14 1 14 11 15 2 15 13 16 1 16 13 17 1 17 14 18 2 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 19 22 2 23 19 23 1 24 20 21 1 25 24 23 1 26 24 25 1 27 24 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 29 30 2 32 29 31 1 33 30 32 1 34 31 33 2 35 32 34 2 36 33 34 1 37 4 35 1 38 5 36 1 39 5 37 1 40 6 38 1 41 9 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 17 48 1 51 18 49 1 52 20 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 65 30 63 1 66 31 64 1 67 32 65 1 68 33 66 1 69 34 67 1 @SUBSTRUCTURE 1 noname 1