@MOLECULE DB07223 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.9307 2.2951 -0.0501 O.2 1 noname -0.2479 2 C1 2.1466 1.3860 -0.3982 C.2 1 noname 0.1483 3 O2 2.4414 0.6117 -1.4640 O.3 1 noname -0.2044 4 C2 0.9119 1.1616 0.3480 C.3 1 noname 0.1030 5 C3 3.7964 0.3514 -1.7994 C.3 1 noname 0.0454 6 N1 -0.2369 1.3360 -0.5448 N.3 1 noname -0.0552 7 C4 0.8177 -0.3113 0.7463 C.3 1 noname -0.0263 8 C5 -0.2919 1.8917 -1.7629 C.2 1 noname 0.0546 9 C6 -1.3090 0.7385 0.2547 C.3 1 noname 0.0068 10 C7 -0.6999 -0.4972 0.9047 C.3 1 noname -0.0379 11 O3 0.5013 2.8083 -2.0680 O.2 1 noname -0.2882 12 C8 -1.2783 1.4266 -2.7336 C.3 1 noname 0.0906 13 N2 -1.1402 2.1580 -3.9312 N.3 1 noname -0.0614 14 C9 -1.0545 -0.0604 -3.0155 C.3 1 noname -0.0201 15 C10 -2.1665 2.8841 -4.3949 C.2 1 noname 0.0567 16 C11 0.3527 -0.2665 -3.5796 C.3 1 noname -0.0516 17 C12 -2.0882 -0.5478 -4.0328 C.3 1 noname -0.0605 18 O4 -3.2463 2.9131 -3.7658 O.2 1 noname -0.2849 19 C13 -2.0236 3.6414 -5.6349 C.3 1 noname 0.1664 20 C14 0.5764 -1.7536 -3.8615 C.3 1 noname -0.0650 21 O5 -3.2369 4.3237 -5.9154 O.3 1 noname -0.3498 22 C15 -2.2166 5.1317 -5.3475 C.3 1 noname 0.1663 23 C16 -1.5762 5.9170 -6.3986 C.2 1 noname 0.0534 24 O6 -1.6148 7.1658 -6.3573 O.2 1 noname -0.2857 25 N3 -0.9470 5.2992 -7.4075 N.3 1 noname -0.0700 26 C17 -0.3285 6.0576 -8.4226 C.3 1 noname 0.0025 27 C18 0.3120 5.1159 -9.4443 C.3 1 noname -0.0430 28 C19 0.9832 5.9389 -10.5457 C.3 1 noname -0.0642 29 H1 0.9174 1.8751 1.1721 H 1 noname 0.0580 30 H2 4.3815 0.2389 -0.8866 H 1 noname 0.0536 31 H3 3.8560 -0.5664 -2.3845 H 1 noname 0.0536 32 H4 4.1919 1.1816 -2.3845 H 1 noname 0.0536 33 H5 1.1535 -0.9159 -0.0962 H 1 noname 0.0288 34 H6 1.2842 -0.4321 1.7240 H 1 noname 0.0288 35 H7 -1.5533 1.4515 1.0420 H 1 noname 0.0436 36 H8 -2.0802 0.4108 -0.4424 H 1 noname 0.0436 37 H9 -0.9959 -1.3625 0.3117 H 1 noname 0.0280 38 H10 -0.9334 -0.4600 1.9688 H 1 noname 0.0280 39 H11 -2.2779 1.6421 -2.3564 H 1 noname 0.0569 40 H12 -0.2858 2.1619 -4.4697 H 1 noname 0.1319 41 H13 -1.1612 -0.6258 -2.0898 H 1 noname 0.0321 42 H14 0.3838 0.2444 -4.5420 H 1 noname 0.0267 43 H15 1.0517 0.0130 -2.7914 H 1 noname 0.0267 44 H16 -2.9517 -0.9550 -3.5068 H 1 noname 0.0234 45 H17 -2.4042 0.2871 -4.6582 H 1 noname 0.0234 46 H18 -1.6451 -1.3228 -4.6582 H 1 noname 0.0234 47 H19 -1.3317 3.0094 -6.1917 H 1 noname 0.0735 48 H20 0.6578 -2.2939 -2.9184 H 1 noname 0.0230 49 H21 -0.2646 -2.1455 -4.4335 H 1 noname 0.0230 50 H22 1.4956 -1.8806 -4.4335 H 1 noname 0.0230 51 H23 -2.1333 5.8073 -4.4962 H 1 noname 0.0735 52 H24 -0.9391 4.2892 -7.4030 H 1 noname 0.1310 53 H25 -1.1388 6.5941 -8.9162 H 1 noname 0.0432 54 H26 0.4677 6.6110 -7.9246 H 1 noname 0.0432 55 H27 1.1058 4.5800 -8.9239 H 1 noname 0.0277 56 H28 -0.5007 4.5631 -9.9154 H 1 noname 0.0277 57 H29 1.4302 5.2680 -11.2793 H 1 noname 0.0231 58 H30 0.2387 6.5675 -11.0344 H 1 noname 0.0231 59 H31 1.7588 6.5675 -10.1082 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 10 1 13 12 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 19 15 1 20 16 20 1 21 19 21 1 22 19 22 1 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 5 32 1 34 7 33 1 35 7 34 1 36 9 35 1 37 9 36 1 38 10 37 1 39 10 38 1 40 12 39 1 41 13 40 1 42 14 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 17 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 22 51 1 53 25 52 1 54 26 53 1 55 26 54 1 56 27 55 1 57 27 56 1 58 28 57 1 59 28 58 1 60 28 59 1 @SUBSTRUCTURE 1 noname 1