@MOLECULE 119057400 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.9018 1.4192 -0.0041 O.3 1 noname -0.3435 2 O2 -0.0981 1.3937 2.2762 O.3 1 noname -0.3723 3 O3 0.1368 2.2446 -2.0346 O.2 1 noname -0.2798 4 O4 2.8927 -0.2687 -2.1925 O.2 1 noname -0.2851 5 O5 1.6973 5.2593 3.1814 O.3 1 noname -0.3961 6 O6 -3.7539 -10.9228 -5.2542 O.3 1 noname -0.2039 7 O7 -4.0360 -8.6269 -5.0125 O.2 1 noname -0.2569 8 N1 0.1454 2.4902 0.2444 N.3 1 noname -0.0442 9 C1 1.8138 0.9437 0.8032 C.3 1 noname 0.1474 10 C2 1.7147 1.0225 -0.7127 C.3 1 noname 0.2343 11 C3 0.8396 2.0012 1.3817 C.3 1 noname 0.1544 12 C4 0.6189 1.9861 -0.9086 C.2 1 noname 0.0678 13 C5 1.6668 3.1191 2.0769 C.3 1 noname 0.0161 14 C6 1.8296 -0.2234 -1.5305 C.2 1 noname 0.1171 15 C7 0.8292 4.2987 2.5908 C.3 1 noname 0.0473 16 C8 0.8592 -1.2353 -1.6389 C.2 1 noname 0.0424 17 C9 -0.3935 -1.0969 -0.8796 C.3 1 noname -0.0361 18 C10 1.0268 -2.3032 -2.4737 C.2 1 noname -0.0288 19 C11 0.0701 -3.2458 -2.7660 C.2 1 noname -0.0547 20 C12 0.2370 -4.3734 -3.5013 C.2 1 noname -0.0571 21 C13 -0.6980 -5.3961 -3.6819 C.2 1 noname -0.0547 22 C14 -0.3077 -6.5772 -4.2578 C.2 1 noname -0.0526 23 C15 -2.0788 -5.2075 -3.1998 C.3 1 noname -0.0398 24 C16 -0.9627 -7.7946 -4.2336 C.2 1 noname -0.0443 25 C17 -1.2911 -8.4063 -5.4028 C.2 1 noname -0.0110 26 C18 -1.9890 -9.5777 -5.4871 C.2 1 noname 0.0446 27 C19 -1.1946 -8.3849 -2.9043 C.3 1 noname -0.0397 28 C20 -1.5861 -10.8034 -5.8149 C.2 1 noname -0.0027 29 C21 -2.6602 -11.7549 -5.6644 C.3 1 noname 0.0760 30 C22 -3.3228 -9.6419 -5.2154 C.2 1 noname 0.1003 31 H1 1.8311 -0.0783 1.1885 H 1 noname 0.0690 32 H2 -0.6054 3.1142 0.3002 H 1 noname 0.1341 33 H3 2.2249 2.6792 2.9083 H 1 noname 0.0335 34 H4 2.3897 3.5268 1.3644 H 1 noname 0.0335 35 H5 -0.6134 0.7572 1.7309 H 1 noname 0.2126 36 H6 0.1070 3.9511 3.3305 H 1 noname 0.0565 37 H7 0.3016 4.7678 1.7574 H 1 noname 0.0565 38 H8 -1.1665 -0.7312 -1.5637 H 1 noname 0.0281 39 H9 -0.6806 -2.0519 -0.4508 H 1 noname 0.0281 40 H10 -0.3313 -0.4434 -0.0165 H 1 noname 0.0281 41 H11 1.9114 -2.4038 -2.9233 H 1 noname 0.0626 42 H12 1.1107 5.9843 3.4755 H 1 noname 0.2100 43 H13 -0.8360 -3.0799 -2.4091 H 1 noname 0.0622 44 H14 1.1346 -4.4949 -3.9158 H 1 noname 0.0625 45 H15 0.5843 -6.5878 -4.7180 H 1 noname 0.0628 46 H16 -2.7536 -6.0080 -3.4444 H 1 noname 0.0279 47 H17 -2.4737 -4.2682 -3.5870 H 1 noname 0.0279 48 H18 -2.0377 -5.0513 -2.1219 H 1 noname 0.0279 49 H19 -1.0909 -7.9669 -6.2895 H 1 noname 0.0633 50 H20 -2.2654 -8.5116 -2.7448 H 1 noname 0.0279 51 H21 -0.7887 -7.7247 -2.1378 H 1 noname 0.0279 52 H22 -0.7013 -9.3551 -2.8466 H 1 noname 0.0279 53 H23 -0.6832 -11.0715 -6.1068 H 1 noname 0.0608 54 H24 -2.8872 -12.2026 -6.6319 H 1 noname 0.0618 55 H25 -2.4213 -12.5774 -4.9902 H 1 noname 0.0618 @BOND 1 1 9 1 2 1 10 1 3 11 2 1 4 2 35 1 5 3 12 2 6 4 14 2 7 5 15 1 8 5 42 1 9 6 29 1 10 6 30 1 11 7 30 2 12 8 11 1 13 8 12 1 14 8 32 1 15 9 10 1 16 9 11 1 17 9 31 1 18 10 12 1 19 10 14 1 20 11 13 1 21 13 15 1 22 13 33 1 23 13 34 1 24 14 16 1 25 15 36 1 26 15 37 1 27 16 17 1 28 16 18 2 29 17 38 1 30 17 39 1 31 17 40 1 32 18 19 1 33 18 41 1 34 19 20 2 35 19 43 1 36 20 21 1 37 20 44 1 38 21 22 2 39 21 23 1 40 22 24 1 41 22 45 1 42 23 46 1 43 23 47 1 44 23 48 1 45 24 25 2 46 24 27 1 47 25 26 1 48 25 49 1 49 26 28 2 50 26 30 1 51 27 50 1 52 27 51 1 53 27 52 1 54 28 29 1 55 28 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1