@MOLECULE DB01108 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2527 -3.7125 0.6595 O.3 1 noname -0.3580 2 C1 -2.2557 -3.5829 1.6806 C.3 1 noname 0.1076 3 C2 -2.6109 -3.7853 0.2108 C.3 1 noname 0.1348 4 C3 -2.3254 -2.1459 2.3575 C.3 1 noname 0.0075 5 C4 -2.0788 -4.8379 2.5605 C.3 1 noname -0.0200 6 C5 -2.8855 -2.5679 -0.5213 C.2 1 noname 0.0168 7 C6 -1.2783 -2.0202 3.5526 C.3 1 noname -0.0296 8 C7 -2.3468 -0.9729 1.3156 C.3 1 noname -0.0068 9 C8 -3.6891 -1.9993 3.0785 C.3 1 noname -0.0561 10 C9 -0.9771 -4.6400 3.6362 C.3 1 noname -0.0470 11 O2 -3.2881 -2.6943 -1.7720 O.3 1 noname -0.2810 12 C10 -2.7659 -1.3179 -0.0375 C.2 1 noname 0.0671 13 C11 -0.3135 -3.2384 3.8024 C.3 1 noname -0.0343 14 C12 -0.6073 -0.6372 3.9242 C.3 1 noname -0.0489 15 C13 -3.0390 -0.3658 -0.8195 C.1 1 noname 0.0764 16 C14 0.9470 -2.9851 2.9180 C.3 1 noname -0.0303 17 C15 0.8691 -0.4200 3.4835 C.3 1 noname -0.0448 18 N1 -3.2875 0.5003 -1.5308 N.1 1 noname -0.1830 19 C16 1.7053 -1.7204 3.3894 C.3 1 noname -0.0034 20 C17 2.1517 -3.9406 2.9924 C.3 1 noname -0.0471 21 C18 2.7621 -1.7068 2.2720 C.3 1 noname 0.0598 22 C19 2.3121 -2.0852 4.7457 C.3 1 noname -0.0569 23 C20 3.2361 -3.1657 2.2417 C.3 1 noname -0.0262 24 O3 3.8416 -0.8661 2.6517 O.3 1 noname -0.3924 25 H1 -3.2675 -4.4664 -0.3305 H 1 noname 0.0707 26 H2 -3.0169 -4.9638 3.1010 H 1 noname 0.0297 27 H3 -1.7222 -5.6255 1.8968 H 1 noname 0.0297 28 H4 -2.0580 -2.0718 4.3126 H 1 noname 0.0312 29 H5 -3.1074 -0.2681 1.6513 H 1 noname 0.0331 30 H6 -1.3151 -0.6435 1.1919 H 1 noname 0.0331 31 H7 -3.5333 -2.0161 4.1572 H 1 noname 0.0237 32 H8 -4.1514 -1.0545 2.7928 H 1 noname 0.0237 33 H9 -4.3417 -2.8243 2.7928 H 1 noname 0.0237 34 H10 -1.4849 -4.8202 4.5837 H 1 noname 0.0270 35 H11 -0.1653 -5.2950 3.3197 H 1 noname 0.0270 36 H12 -3.3592 -3.6259 -1.9927 H 1 noname 0.2179 37 H13 -0.0171 -3.2949 4.8499 H 1 noname 0.0309 38 H14 -1.1739 0.1162 3.3769 H 1 noname 0.0270 39 H15 -0.5782 -0.6125 5.0135 H 1 noname 0.0270 40 H16 0.4666 -3.0233 1.9403 H 1 noname 0.0312 41 H17 0.8213 -0.0273 2.4678 H 1 noname 0.0273 42 H18 1.3316 0.1701 4.2747 H 1 noname 0.0273 43 H19 2.4567 -4.0271 4.0352 H 1 noname 0.0270 44 H20 1.9150 -4.8360 2.4177 H 1 noname 0.0270 45 H21 2.4382 -1.2951 1.3161 H 1 noname 0.0605 46 H22 2.3562 -3.1699 4.8441 H 1 noname 0.0237 47 H23 3.3186 -1.6728 4.8162 H 1 noname 0.0237 48 H24 1.6939 -1.6728 5.5431 H 1 noname 0.0237 49 H25 4.1547 -3.2305 2.8249 H 1 noname 0.0293 50 H26 3.2247 -3.4991 1.2040 H 1 noname 0.0293 51 H27 3.8939 -0.8253 3.6094 H 1 noname 0.2104 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 3 1 6 3 6 1 7 4 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 6 12 2 13 7 13 1 14 7 14 1 15 8 12 1 16 13 10 1 17 12 15 1 18 13 16 1 19 14 17 1 20 15 18 3 21 16 19 1 22 16 20 1 23 17 19 1 24 19 21 1 25 19 22 1 26 20 23 1 27 21 24 1 28 21 23 1 29 3 25 1 30 5 26 1 31 5 27 1 32 7 28 1 33 8 29 1 34 8 30 1 35 9 31 1 36 9 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 16 40 1 45 17 41 1 46 17 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 @SUBSTRUCTURE 1 noname 1