@MOLECULE DB02080 61 61 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7375 -1.1573 -0.0682 O.3 1 noname -0.2743 2 C1 0.1373 -0.2066 -0.4599 C.2 1 noname -0.0062 3 C2 -1.9336 -0.5415 0.3863 C.3 1 noname 0.0768 4 C3 1.0362 0.3299 0.4545 C.2 1 noname -0.0309 5 C4 0.1393 0.2356 -1.7777 C.2 1 noname -0.0309 6 C5 -2.9250 -1.6189 0.8302 C.3 1 noname 0.0707 7 C6 1.9370 1.3087 0.0512 C.2 1 noname -0.0513 8 C7 1.0400 1.2144 -2.1810 C.2 1 noname -0.0513 9 O2 -4.1211 -1.0031 1.2848 O.3 1 noname -0.3765 10 C8 1.9389 1.7510 -1.2665 C.2 1 noname -0.0651 11 C9 -5.0413 -2.0030 1.6968 C.3 1 noname 0.0702 12 C10 2.8850 2.7791 -1.6901 C.3 1 noname 0.0151 13 C11 -6.3300 -1.3395 2.1866 C.3 1 noname 0.0702 14 C12 2.2573 4.1609 -1.4963 C.3 1 noname -0.0391 15 C13 4.1600 2.6758 -0.8507 C.3 1 noname -0.0558 16 C14 3.2292 2.5779 -3.1673 C.3 1 noname -0.0558 17 O3 -7.2502 -2.3394 2.5986 O.3 1 noname -0.3765 18 C15 3.2488 5.2382 -1.9402 C.3 1 noname -0.0374 19 C16 -8.4463 -1.7236 3.0531 C.3 1 noname 0.0702 20 C17 2.6211 6.6200 -1.7464 C.3 1 noname -0.0601 21 C18 4.5238 5.1350 -1.1008 C.3 1 noname -0.0601 22 C19 3.5930 5.0371 -3.4174 C.3 1 noname -0.0601 23 C20 -9.4378 -2.8010 3.4970 C.3 1 noname 0.0697 24 O4 -10.6339 -2.1852 3.9516 O.3 1 noname -0.3821 25 C21 -11.5541 -3.1851 4.3636 C.3 1 noname 0.0357 26 H1 -1.6473 0.0366 1.2649 H 1 noname 0.0596 27 H2 -2.3506 -0.0374 -0.4855 H 1 noname 0.0596 28 H3 1.0347 -0.0169 1.4879 H 1 noname 0.0650 29 H4 -0.5656 -0.1852 -2.4948 H 1 noname 0.0650 30 H5 -3.2113 -2.1969 -0.0484 H 1 noname 0.0590 31 H6 -2.5080 -2.1229 1.7021 H 1 noname 0.0590 32 H7 2.6418 1.7295 0.7684 H 1 noname 0.0626 33 H8 1.0415 1.5612 -3.2144 H 1 noname 0.0626 34 H9 -5.2752 -2.5715 0.7967 H 1 noname 0.0590 35 H10 -4.5719 -2.4976 2.5472 H 1 noname 0.0590 36 H11 -6.0961 -0.7710 3.0866 H 1 noname 0.0590 37 H12 -6.7995 -0.8449 1.3362 H 1 noname 0.0590 38 H13 1.4061 4.2178 -2.1748 H 1 noname 0.0281 39 H14 2.1095 4.2917 -0.4244 H 1 noname 0.0281 40 H15 3.9008 2.6968 0.2078 H 1 noname 0.0239 41 H16 4.6720 1.7415 -1.0810 H 1 noname 0.0239 42 H17 4.8156 3.5157 -1.0810 H 1 noname 0.0239 43 H18 3.2803 1.5114 -3.3865 H 1 noname 0.0239 44 H19 2.4595 3.0395 -3.7858 H 1 noname 0.0239 45 H20 4.1930 3.0395 -3.3819 H 1 noname 0.0239 46 H21 -8.1600 -1.1456 3.9317 H 1 noname 0.0590 47 H22 -8.8633 -1.2196 2.1813 H 1 noname 0.0590 48 H23 2.5258 6.8296 -0.6810 H 1 noname 0.0236 49 H24 3.2554 7.3755 -2.2101 H 1 noname 0.0236 50 H25 1.6348 6.6393 -2.2101 H 1 noname 0.0236 51 H26 4.2646 5.1560 -0.0423 H 1 noname 0.0236 52 H27 5.0357 4.2007 -1.3311 H 1 noname 0.0236 53 H28 5.1794 5.9748 -1.3311 H 1 noname 0.0236 54 H29 3.6441 3.9706 -3.6366 H 1 noname 0.0236 55 H30 2.8233 5.4987 -4.0359 H 1 noname 0.0236 56 H31 4.5568 5.4987 -3.6320 H 1 noname 0.0236 57 H32 -9.7241 -3.3791 2.6184 H 1 noname 0.0590 58 H33 -9.0208 -3.3051 4.3689 H 1 noname 0.0590 59 H34 -11.5876 -3.2216 5.4525 H 1 noname 0.0529 60 H35 -12.5453 -2.9480 3.9773 H 1 noname 0.0529 61 H36 -11.2356 -4.1534 3.9773 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 17 19 1 20 18 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 23 24 1 25 24 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 8 33 1 34 11 34 1 35 11 35 1 36 13 36 1 37 13 37 1 38 14 38 1 39 14 39 1 40 15 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 16 44 1 45 16 45 1 46 19 46 1 47 19 47 1 48 20 48 1 49 20 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 21 53 1 54 22 54 1 55 22 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 25 59 1 60 25 60 1 61 25 61 1 @SUBSTRUCTURE 1 noname 1