@MOLECULE 71587177 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6211 -4.5724 3.7341 O.3 1 noname -0.3769 2 C1 -1.0748 -1.8715 1.2625 C.3 1 noname -0.0284 3 C2 -0.9026 -3.3911 1.6082 C.3 1 noname 0.0145 4 C3 -0.4157 -1.4761 -0.0999 C.3 1 noname -0.0304 5 C4 -1.1239 -2.3474 -1.2328 C.3 1 noname -0.0108 6 C5 -1.8228 -3.4327 2.8972 C.3 1 noname 0.1308 7 C6 -0.8268 -1.1596 2.6112 C.3 1 noname -0.0458 8 C7 -1.2682 -4.3384 0.4155 C.3 1 noname -0.0225 9 C8 -0.8219 -1.8384 -2.7024 C.3 1 noname -0.0134 10 C9 -1.4942 -2.1071 3.6505 C.3 1 noname -0.0118 11 C10 -0.6007 0.0437 -0.3274 C.3 1 noname -0.0458 12 C11 -0.8062 -3.8594 -0.9983 C.2 1 noname -0.0820 13 C12 0.5665 -3.8289 1.9543 C.3 1 noname -0.0553 14 C13 -0.0302 0.4480 -1.6780 C.3 1 noname -0.0314 15 C14 -0.5261 -0.3772 -2.7646 C.2 1 noname -0.0755 16 C15 -1.9111 -2.2371 -3.7696 C.3 1 noname -0.0458 17 C16 -1.6036 -1.6500 -5.1843 C.3 1 noname -0.0492 18 C17 -3.3532 -3.4482 2.6889 C.1 1 noname -0.0869 19 C18 -0.5944 0.3054 -3.9124 C.2 1 noname -0.0799 20 C19 -0.2140 -4.6440 -1.8941 C.2 1 noname -0.0902 21 C20 -1.0754 -0.1893 -5.1851 C.3 1 noname -0.0347 22 C21 -4.5363 -3.4602 2.5278 C.1 1 noname -0.1011 23 H1 -2.1394 -1.6458 1.0930 H 1 noname 0.0313 24 H2 0.6617 -1.6835 -0.0454 H 1 noname 0.0312 25 H3 -2.2119 -2.2857 -1.1159 H 1 noname 0.0357 26 H4 -1.3400 -0.1980 2.6142 H 1 noname 0.0271 27 H5 0.2447 -1.1038 2.8032 H 1 noname 0.0271 28 H6 -2.3441 -4.5125 0.4065 H 1 noname 0.0319 29 H7 -0.8857 -5.3432 0.5945 H 1 noname 0.0319 30 H8 0.0986 -2.3196 -3.0381 H 1 noname 0.0355 31 H9 -2.4182 -1.6563 4.0124 H 1 noname 0.0306 32 H10 -0.7975 -2.2626 4.4743 H 1 noname 0.0306 33 H11 -1.6620 0.2897 -0.2930 H 1 noname 0.0273 34 H12 -0.1080 0.6174 0.4576 H 1 noname 0.0273 35 H13 0.5844 -4.8954 2.1791 H 1 noname 0.0238 36 H14 0.9178 -3.2690 2.8210 H 1 noname 0.0238 37 H15 1.2162 -3.6261 1.1029 H 1 noname 0.0238 38 H16 -0.2707 1.4925 -1.8761 H 1 noname 0.0312 39 H17 1.0397 0.2547 -1.6002 H 1 noname 0.0312 40 H18 -2.8896 -1.8903 -3.4372 H 1 noname 0.0273 41 H19 -2.0051 -3.3216 -3.8245 H 1 noname 0.0273 42 H20 -2.4966 -1.7138 -5.8061 H 1 noname 0.0270 43 H21 -0.7960 -2.2590 -5.5904 H 1 noname 0.0270 44 H22 -1.8078 -5.3887 3.2250 H 1 noname 0.2121 45 H23 -0.2843 1.2453 -3.8894 H 1 noname 0.0575 46 H24 -0.0414 -5.5954 -1.6816 H 1 noname 0.0537 47 H25 0.0542 -4.2766 -2.7735 H 1 noname 0.0537 48 H26 -1.8501 0.4770 -5.5646 H 1 noname 0.0309 49 H27 -0.2939 -0.0656 -5.9348 H 1 noname 0.0309 50 H28 -5.4498 -3.4695 2.4035 H 1 noname 0.1238 @BOND 1 6 1 1 2 1 44 1 3 2 3 1 4 2 4 1 5 2 7 1 6 2 23 1 7 3 6 1 8 3 8 1 9 3 13 1 10 4 5 1 11 4 11 1 12 4 24 1 13 5 9 1 14 5 12 1 15 5 25 1 16 6 10 1 17 6 18 1 18 7 10 1 19 7 26 1 20 7 27 1 21 8 12 1 22 8 28 1 23 8 29 1 24 9 15 1 25 9 16 1 26 9 30 1 27 10 31 1 28 10 32 1 29 11 14 1 30 11 33 1 31 11 34 1 32 12 20 2 33 13 35 1 34 13 36 1 35 13 37 1 36 14 15 1 37 14 38 1 38 14 39 1 39 15 19 2 40 16 17 1 41 16 40 1 42 16 41 1 43 17 21 1 44 17 42 1 45 17 43 1 46 18 22 3 47 19 21 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 @SUBSTRUCTURE 1 noname 1