@MOLECULE 71750799 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.6223 -1.0870 -1.1675 O.3 1 noname -0.3331 2 O2 2.4481 -0.8387 -0.2582 O.3 1 noname -0.3413 3 O3 1.7216 -1.7796 -3.2977 O.3 1 noname -0.3849 4 O4 3.3527 -0.2769 -5.0290 O.3 1 noname -0.3873 5 O5 6.2104 -0.1917 -3.9012 O.3 1 noname -0.3869 6 O6 4.8136 1.4161 0.4040 O.3 1 noname -0.2098 7 O7 3.9020 2.2136 -1.4601 O.2 1 noname -0.2442 8 O8 -4.0177 -0.6186 0.9395 O.2 1 noname -0.2719 9 N1 -1.9850 -1.6345 0.6437 N.3 1 noname -0.1192 10 N2 -3.8274 -2.7363 1.4786 N.3 1 noname -0.0651 11 C1 2.6980 -0.8841 -2.7769 C.3 1 noname 0.1334 12 C2 3.8578 -0.7633 -3.7889 C.3 1 noname 0.1139 13 C3 3.2203 -1.3684 -1.3837 C.3 1 noname 0.1876 14 C4 4.9871 0.1786 -3.2642 C.3 1 noname 0.1186 15 C5 5.1356 0.1495 -1.6947 C.3 1 noname 0.1743 16 C6 1.0049 -1.0602 -0.2130 C.3 1 noname 0.0915 17 C7 0.7646 -2.5761 -0.1120 C.3 1 noname 0.0328 18 C8 0.2726 -0.3567 0.9079 C.2 1 noname -0.0101 19 C9 -0.4502 -3.0142 -0.8230 C.2 1 noname -0.0229 20 C10 -1.0927 -0.6854 1.2859 C.2 1 noname -0.0039 21 C11 -1.7372 -2.5852 -0.3901 C.2 1 noname -0.0185 22 C12 4.5912 1.3123 -0.9297 C.2 1 noname 0.1515 23 C13 0.9590 0.7094 1.5932 C.2 1 noname -0.0389 24 C14 -0.2916 -3.9229 -1.9104 C.2 1 noname -0.0531 25 C15 -1.5696 0.0431 2.4251 C.2 1 noname -0.0257 26 C16 -2.8163 -3.2331 -1.0849 C.2 1 noname -0.0293 27 C17 0.3737 1.4575 2.6220 C.2 1 noname -0.0539 28 C18 -0.9196 1.1340 3.0285 C.2 1 noname -0.0512 29 C19 -3.2901 -1.6027 1.0075 C.2 1 noname 0.0456 30 C20 -1.3943 -4.5249 -2.5319 C.2 1 noname -0.0572 31 C21 -2.6712 -4.1956 -2.0810 C.2 1 noname -0.0582 32 H1 2.2071 0.0911 -2.6711 H 1 noname 0.0682 33 H2 4.2469 -1.7721 -3.9614 H 1 noname 0.0658 34 H3 3.1918 -2.4602 -1.3526 H 1 noname 0.0952 35 H4 4.7829 1.1990 -3.6053 H 1 noname 0.0662 36 H5 6.1986 0.0969 -1.4566 H 1 noname 0.0743 37 H6 0.5861 -0.6679 -1.1395 H 1 noname 0.0660 38 H7 0.6953 -2.8639 0.9370 H 1 noname 0.0346 39 H8 1.6054 -3.0670 -0.6021 H 1 noname 0.0346 40 H9 1.3826 -1.4338 -4.1497 H 1 noname 0.2108 41 H10 4.0873 -0.1994 -5.6731 H 1 noname 0.2106 42 H11 6.1156 -0.0950 -4.8718 H 1 noname 0.2107 43 H12 1.9278 0.9601 1.3411 H 1 noname 0.0627 44 H13 0.6295 -4.1894 -2.2704 H 1 noname 0.0626 45 H14 -2.4760 -0.1955 2.8598 H 1 noname 0.0639 46 H15 -3.7889 -3.0482 -0.8665 H 1 noname 0.0639 47 H16 0.8603 2.2378 3.0544 H 1 noname 0.0622 48 H17 -1.3868 1.6802 3.7523 H 1 noname 0.0623 49 H18 -1.2918 -5.2036 -3.2910 H 1 noname 0.0622 50 H19 -3.4987 -4.6548 -2.4720 H 1 noname 0.0623 51 H20 4.8537 2.2994 0.8267 H 1 noname 0.2214 52 H21 -3.2853 -3.5376 1.5483 H 1 noname 0.1285 53 H22 -4.7585 -2.7555 1.7499 H 1 noname 0.1285 @BOND 1 1 13 1 2 1 15 1 3 13 2 1 4 16 2 1 5 11 3 1 6 3 40 1 7 12 4 1 8 4 41 1 9 14 5 1 10 5 42 1 11 6 22 1 12 6 51 1 13 7 22 2 14 8 29 2 15 9 20 1 16 9 21 1 17 9 29 1 18 10 29 1 19 10 52 1 20 10 53 1 21 11 12 1 22 11 13 1 23 11 32 1 24 12 14 1 25 12 33 1 26 13 34 1 27 14 15 1 28 14 35 1 29 15 22 1 30 15 36 1 31 16 17 1 32 16 18 1 33 16 37 1 34 17 19 1 35 17 38 1 36 17 39 1 37 18 20 1 38 18 23 2 39 19 21 1 40 19 24 2 41 20 25 2 42 21 26 2 43 23 27 1 44 23 43 1 45 24 30 1 46 24 44 1 47 25 28 1 48 25 45 1 49 26 31 1 50 26 46 1 51 27 28 2 52 27 47 1 53 28 48 1 54 30 31 2 55 30 49 1 56 31 50 1 @SUBSTRUCTURE 1 noname 1