@MOLECULE 72941553 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.7649 -6.2484 -0.1845 O.3 1 noname -0.3769 2 O2 -3.7472 0.7214 3.4931 O.3 1 noname -0.3848 3 O3 -2.5874 3.2002 2.9231 O.2 1 noname -0.2916 4 C1 0.7511 -3.9469 -0.5985 C.3 1 noname 0.0134 5 C2 1.4537 -2.5539 -0.3369 C.3 1 noname -0.0287 6 C3 0.5891 -1.2715 -0.6920 C.3 1 noname -0.0342 7 C4 -0.7036 -1.4290 0.2109 C.3 1 noname -0.0315 8 C5 1.7776 -4.8717 0.2010 C.3 1 noname 0.1307 9 C6 -0.7488 -3.9779 -0.1162 C.3 1 noname -0.0433 10 C7 2.9359 -2.7947 -0.6992 C.3 1 noname -0.0458 11 C8 -1.5401 -2.6475 -0.3016 C.3 1 noname -0.0489 12 C9 -1.5731 -0.1307 0.4443 C.3 1 noname -0.0138 13 C10 3.1664 -4.2402 -0.1465 C.3 1 noname -0.0118 14 C11 1.2987 0.0774 -0.3598 C.3 1 noname -0.0461 15 C12 0.6644 -4.2841 -2.1424 C.3 1 noname -0.0464 16 C13 0.3733 1.3288 -0.3689 C.3 1 noname -0.0310 17 C14 -0.7904 1.1481 0.4946 C.2 1 noname -0.0331 18 C15 -2.3762 -0.3375 1.7934 C.3 1 noname -0.0126 19 C16 -0.0223 -5.6383 -2.3309 C.3 1 noname -0.0647 20 C17 1.6687 -4.9403 1.7653 C.1 1 noname -0.0869 21 C18 -3.1933 0.9164 2.2002 C.3 1 noname 0.1169 22 C19 -1.1797 2.2011 1.2686 C.2 1 noname 0.0308 23 C20 -2.3269 2.2179 2.1953 C.2 1 noname 0.1061 24 C21 1.5858 -4.9924 2.9553 C.1 1 noname -0.1011 25 H1 1.5859 -2.4067 0.7411 H 1 noname 0.0313 26 H2 0.3013 -1.2335 -1.7495 H 1 noname 0.0309 27 H3 -0.3627 -1.7082 1.2210 H 1 noname 0.0312 28 H4 -1.2761 -4.7875 -0.6207 H 1 noname 0.0274 29 H5 -0.7082 -4.1483 0.9596 H 1 noname 0.0274 30 H6 3.0490 -2.7979 -1.7833 H 1 noname 0.0271 31 H7 3.6152 -2.0524 -0.2800 H 1 noname 0.0271 32 H8 -2.4780 -2.7025 0.2511 H 1 noname 0.0270 33 H9 -1.7574 -2.4715 -1.3551 H 1 noname 0.0270 34 H10 -2.2974 -0.0397 -0.3873 H 1 noname 0.0353 35 H11 3.6607 -4.8453 -0.9065 H 1 noname 0.0306 36 H12 3.7665 -4.2288 0.7634 H 1 noname 0.0306 37 H13 1.7939 -0.0013 0.6080 H 1 noname 0.0273 38 H14 2.1193 0.2330 -1.0602 H 1 noname 0.0273 39 H15 0.0889 -3.5109 -2.6514 H 1 noname 0.0271 40 H16 1.6694 -4.3248 -2.5624 H 1 noname 0.0271 41 H17 0.0421 1.5283 -1.3880 H 1 noname 0.0313 42 H18 0.9094 2.2370 -0.0935 H 1 noname 0.0313 43 H19 -3.0469 -1.1904 1.6898 H 1 noname 0.0304 44 H20 -1.6355 -0.4962 2.5772 H 1 noname 0.0304 45 H21 -0.0820 -5.8705 -3.3942 H 1 noname 0.0231 46 H22 -1.0273 -5.5976 -1.9109 H 1 noname 0.0231 47 H23 0.5532 -6.4115 -1.8219 H 1 noname 0.0231 48 H24 2.4195 -6.7436 0.3509 H 1 noname 0.2121 49 H25 -4.0083 1.0778 1.4946 H 1 noname 0.0686 50 H26 -0.6431 3.0304 1.2024 H 1 noname 0.0660 51 H27 1.5218 -5.0327 3.8742 H 1 noname 0.1238 52 H28 -4.3355 -0.0623 3.4816 H 1 noname 0.2110 @BOND 1 8 1 1 2 1 48 1 3 21 2 1 4 2 52 1 5 3 23 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 15 1 10 5 6 1 11 5 10 1 12 5 25 1 13 6 7 1 14 6 14 1 15 6 26 1 16 7 11 1 17 7 12 1 18 7 27 1 19 8 13 1 20 8 20 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 13 1 25 10 30 1 26 10 31 1 27 11 32 1 28 11 33 1 29 12 17 1 30 12 18 1 31 12 34 1 32 13 35 1 33 13 36 1 34 14 16 1 35 14 37 1 36 14 38 1 37 15 19 1 38 15 39 1 39 15 40 1 40 16 17 1 41 16 41 1 42 16 42 1 43 17 22 2 44 18 21 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 19 47 1 50 20 24 3 51 21 23 1 52 21 49 1 53 22 23 1 54 22 50 1 55 24 51 1 @SUBSTRUCTURE 1 noname 1