@MOLECULE DB01177 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.4297 -7.0684 -4.9741 O.2 1 noname -0.2916 2 C1 0.6388 -5.8879 -5.3279 C.2 1 noname 0.0896 3 C2 0.0860 -4.7205 -4.6143 C.2 1 noname 0.0567 4 C3 1.4583 -5.5306 -6.4938 C.2 1 noname 0.0226 5 C4 -0.8518 -5.0884 -3.6444 C.2 1 noname 0.0462 6 C5 0.4412 -3.3531 -4.8796 C.2 1 noname 0.0553 7 C6 1.7828 -4.1630 -6.8377 C.2 1 noname 0.0226 8 C7 1.9233 -6.6243 -7.2837 C.2 1 noname -0.0064 9 O2 -1.2426 -6.3693 -3.4744 O.3 1 noname -0.2766 10 C8 -1.3665 -4.0322 -2.8505 C.2 1 noname 0.0264 11 C9 1.3314 -2.9991 -6.0184 C.2 1 noname 0.0894 12 C10 -0.1330 -2.2903 -4.1319 C.2 1 noname 0.0412 13 C11 2.5783 -3.8875 -7.9833 C.2 1 noname -0.0064 14 C12 2.7201 -6.3300 -8.4211 C.2 1 noname -0.0295 15 C13 -1.0464 -2.6592 -3.1033 C.2 1 noname 0.0233 16 C14 -2.0861 -4.4773 -1.6213 C.3 1 noname 0.0918 17 O3 1.6734 -1.8231 -6.2687 O.2 1 noname -0.2916 18 O4 0.1711 -0.9992 -4.3831 O.3 1 noname -0.2779 19 C15 3.0448 -4.9856 -8.7683 C.2 1 noname -0.0295 20 C16 -1.7070 -1.6121 -2.2647 C.3 1 noname 0.0115 21 O5 -1.3429 -4.1905 -0.3978 O.3 1 noname -0.3443 22 C17 -3.3723 -3.6257 -1.6023 C.3 1 noname 0.0143 23 C18 -3.0619 -2.0986 -1.6251 C.3 1 noname 0.1293 24 C19 -0.0433 -4.8163 -0.2125 C.3 1 noname 0.1602 25 O6 -3.1872 -1.6673 -0.2765 O.3 1 noname -0.3815 26 C20 -4.1781 -1.4655 -2.4508 C.2 1 noname 0.1535 27 O7 0.3993 -4.6065 1.1877 O.3 1 noname -0.3468 28 C21 1.0009 -4.2398 -1.2501 C.3 1 noname 0.0162 29 O8 -5.0030 -0.7013 -1.9049 O.2 1 noname -0.2887 30 C22 -4.2824 -1.7522 -3.8786 C.3 1 noname -0.0026 31 C23 1.8481 -4.5117 1.4319 C.3 1 noname 0.0853 32 C24 1.6456 -2.9813 -0.6617 C.3 1 noname 0.0377 33 C25 2.5563 -3.4746 0.4833 C.3 1 noname 0.0953 34 C26 2.4875 -5.8896 1.2488 C.3 1 noname -0.0359 35 N1 2.4598 -2.3270 -1.6846 N.3 1 noname -0.3252 36 O9 3.7301 -4.0577 -0.0632 O.3 1 noname -0.3887 37 H1 1.6772 -7.6543 -7.0259 H 1 noname 0.0630 38 H2 -1.3020 -6.5640 -2.5362 H 1 noname 0.2182 39 H3 2.8244 -2.8605 -8.2529 H 1 noname 0.0630 40 H4 3.0886 -7.1497 -9.0378 H 1 noname 0.0622 41 H5 -2.2069 -5.5605 -1.6304 H 1 noname 0.0658 42 H6 0.2818 -0.5293 -3.5533 H 1 noname 0.2182 43 H7 3.6594 -4.7942 -9.6480 H 1 noname 0.0622 44 H8 -1.0144 -1.4298 -1.4430 H 1 noname 0.0351 45 H9 -1.9531 -0.8082 -2.9585 H 1 noname 0.0351 46 H10 -3.8946 -3.8479 -2.5328 H 1 noname 0.0331 47 H11 -3.8536 -3.8280 -0.6454 H 1 noname 0.0331 48 H12 -0.1854 -5.8886 -0.3473 H 1 noname 0.0922 49 H13 -3.2407 -2.4326 0.3006 H 1 noname 0.2114 50 H14 1.7996 -4.9745 -1.3516 H 1 noname 0.0335 51 H15 0.4431 -3.9163 -2.1289 H 1 noname 0.0335 52 H16 -4.2937 -2.8312 -4.0326 H 1 noname 0.0311 53 H17 -5.2034 -1.3197 -4.2697 H 1 noname 0.0311 54 H18 -3.4281 -1.3197 -4.3994 H 1 noname 0.0311 55 H19 1.9244 -4.1834 2.4684 H 1 noname 0.0629 56 H20 0.9137 -2.2379 -0.3457 H 1 noname 0.0492 57 H21 2.8977 -2.6104 1.0532 H 1 noname 0.0644 58 H22 2.6910 -6.3283 2.2256 H 1 noname 0.0258 59 H23 1.8061 -6.5356 0.6952 H 1 noname 0.0258 60 H24 3.4207 -5.7864 0.6952 H 1 noname 0.0258 61 H25 3.2889 -2.7829 -2.0379 H 1 noname 0.1187 62 H26 2.1931 -1.4192 -2.0379 H 1 noname 0.1187 63 H27 4.3066 -4.3440 0.6490 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 11 1 14 8 14 2 15 10 15 2 16 10 16 1 17 11 17 2 18 12 18 1 19 12 15 1 20 13 19 2 21 14 19 1 22 15 20 1 23 16 21 1 24 16 22 1 25 20 23 1 26 24 21 1 27 22 23 1 28 23 25 1 29 23 26 1 30 24 27 1 31 24 28 1 32 26 29 2 33 26 30 1 34 27 31 1 35 28 32 1 36 31 33 1 37 31 34 1 38 32 35 1 39 32 33 1 40 33 36 1 41 8 37 1 42 9 38 1 43 13 39 1 44 14 40 1 45 16 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 22 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 28 50 1 55 28 51 1 56 30 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1