@MOLECULE DB07571 63 64 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4275 -2.7958 -0.4609 O.2 1 noname -0.2524 2 C1 -3.6397 -1.6221 -0.8350 C.2 1 noname 0.0511 3 O2 -2.8999 -0.6099 -0.3343 O.3 1 noname -0.1973 4 N1 -4.6013 -1.3686 -1.7331 N.3 1 noname -0.0300 5 C2 -1.8808 -0.8786 0.6174 C.3 1 noname 0.0828 6 C3 -5.3740 -2.4258 -2.2561 C.3 1 noname 0.0902 7 C4 -1.2309 0.3714 1.0005 C.2 1 noname -0.0434 8 C5 -4.4578 -3.4237 -2.9673 C.2 1 noname 0.0478 9 C6 -6.3458 -1.8941 -3.2071 C.3 1 noname -0.0264 10 C7 -0.1256 0.8260 0.2908 C.2 1 noname -0.0497 11 C8 -1.7176 1.1069 2.0749 C.2 1 noname -0.0497 12 O3 -3.4014 -3.0283 -3.5059 O.2 1 noname -0.2904 13 N2 -4.7879 -4.7216 -3.0127 N.3 1 noname -0.0704 14 C9 -7.2620 -0.8962 -2.4959 C.3 1 noname -0.0451 15 C10 0.4931 2.0161 0.6555 C.2 1 noname -0.0585 16 C11 -1.0989 2.2970 2.4396 C.2 1 noname -0.0585 17 C12 -3.9437 -5.6413 -3.6681 C.3 1 noname 0.0438 18 C13 -8.2804 -0.3391 -3.4925 C.3 1 noname -0.0627 19 C14 -7.9980 -1.6026 -1.3556 C.3 1 noname -0.0627 20 C15 0.0065 2.7516 1.7299 C.2 1 noname -0.0611 21 C16 -4.5473 -7.0441 -3.5744 C.3 1 noname 0.0674 22 C17 -2.5662 -5.6333 -3.0021 C.3 1 noname -0.0094 23 O4 -5.8257 -7.0515 -4.1925 O.3 1 noname -0.3916 24 C18 -3.6311 -8.0420 -4.2856 C.3 1 noname -0.0374 25 C19 -1.6920 -6.5856 -3.6808 C.2 1 noname -0.0661 26 C20 -0.3812 -6.7546 -3.2502 C.2 1 noname -0.0476 27 C21 -2.1705 -7.3231 -4.7574 C.2 1 noname -0.0476 28 C22 0.4511 -7.6612 -3.8963 C.2 1 noname -0.0312 29 C23 -1.3382 -8.2297 -5.4035 C.2 1 noname -0.0312 30 C24 -0.0274 -8.3988 -4.9730 C.2 1 noname -0.0019 31 O5 0.7809 -9.2793 -5.6005 O.3 1 noname -0.2861 32 H1 -4.7401 -0.4068 -2.0083 H 1 noname 0.1343 33 H2 -2.3840 -1.2661 1.5032 H 1 noname 0.0625 34 H3 -1.1356 -1.4864 0.1042 H 1 noname 0.0625 35 H4 -5.9055 -2.8640 -1.4114 H 1 noname 0.0567 36 H5 -5.7686 -1.3410 -3.9479 H 1 noname 0.0290 37 H6 -6.9583 -2.7416 -3.5151 H 1 noname 0.0290 38 H7 0.2560 0.2492 -0.5517 H 1 noname 0.0626 39 H8 -2.5844 0.7505 2.6314 H 1 noname 0.0626 40 H9 -5.6497 -4.9992 -2.5650 H 1 noname 0.1314 41 H10 -6.6647 -0.0790 -2.0916 H 1 noname 0.0298 42 H11 1.3599 2.3725 0.0990 H 1 noname 0.0622 43 H12 -1.4805 2.8738 3.2821 H 1 noname 0.0622 44 H13 -3.8923 -5.2947 -4.7002 H 1 noname 0.0499 45 H14 -9.1096 0.1145 -2.9494 H 1 noname 0.0233 46 H15 -7.8016 0.4134 -4.1190 H 1 noname 0.0233 47 H16 -8.6558 -1.1482 -4.1190 H 1 noname 0.0233 48 H17 -7.9155 -2.6819 -1.4835 H 1 noname 0.0233 49 H18 -7.5537 -1.3146 -0.4029 H 1 noname 0.0233 50 H19 -9.0492 -1.3146 -1.3682 H 1 noname 0.0233 51 H20 0.4917 3.6848 2.0159 H 1 noname 0.0622 52 H21 -4.7230 -7.3335 -2.5384 H 1 noname 0.0613 53 H22 -2.1256 -4.6504 -3.1689 H 1 noname 0.0333 54 H23 -2.6892 -6.0102 -1.9868 H 1 noname 0.0333 55 H24 -6.5077 -7.0555 -3.5170 H 1 noname 0.2104 56 H25 -3.0905 -8.6309 -3.5446 H 1 noname 0.0257 57 H26 -4.2307 -8.7049 -4.9095 H 1 noname 0.0257 58 H27 -2.9195 -7.5012 -4.9095 H 1 noname 0.0257 59 H28 -0.0060 -6.1762 -2.4060 H 1 noname 0.0626 60 H29 -3.1984 -7.1906 -5.0950 H 1 noname 0.0626 61 H30 1.4790 -7.7938 -3.5587 H 1 noname 0.0650 62 H31 -1.7134 -8.8081 -6.2478 H 1 noname 0.0650 63 H32 1.2570 -9.7979 -4.9479 H 1 noname 0.2181 @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 9 14 1 14 10 15 1 15 11 16 2 16 17 13 1 17 14 18 1 18 14 19 1 19 15 20 2 20 16 20 1 21 17 21 1 22 17 22 1 23 21 23 1 24 21 24 1 25 22 25 1 26 25 26 2 27 25 27 1 28 26 28 1 29 27 29 2 30 28 30 2 31 29 30 1 32 30 31 1 33 4 32 1 34 5 33 1 35 5 34 1 36 6 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 11 39 1 41 13 40 1 42 14 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 18 47 1 49 19 48 1 50 19 49 1 51 19 50 1 52 20 51 1 53 21 52 1 54 22 53 1 55 22 54 1 56 23 55 1 57 24 56 1 58 24 57 1 59 24 58 1 60 26 59 1 61 27 60 1 62 28 61 1 63 29 62 1 64 31 63 1 @SUBSTRUCTURE 1 noname 1