@MOLECULE 90479685 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4081 -1.2972 3.5230 O.3 1 noname -0.3895 2 O2 -4.6371 4.7797 -3.9763 O.2 1 noname -0.3007 3 C1 -1.1101 1.8404 1.7722 C.3 1 noname -0.0291 4 C2 -1.2098 0.2904 1.8603 C.3 1 noname -0.0087 5 C3 -0.8980 0.0251 3.3585 C.3 1 noname 0.0677 6 C4 -1.3426 2.3582 0.3143 C.3 1 noname -0.0162 7 C5 0.2285 2.0869 2.5020 C.3 1 noname -0.0468 8 C6 0.2113 1.0634 3.6661 C.3 1 noname -0.0236 9 C7 -2.5147 -0.2695 1.2243 C.3 1 noname -0.0436 10 C8 -2.5697 1.6928 -0.2591 C.2 1 noname -0.0563 11 C9 -2.6284 0.2239 -0.2378 C.3 1 noname -0.0307 12 C10 -1.3753 3.9336 0.2970 C.3 1 noname -0.0423 13 C11 -2.0342 0.2085 4.3988 C.3 1 noname -0.0267 14 C12 -3.5937 2.4337 -0.7648 C.2 1 noname -0.0468 15 C13 -2.8175 4.4752 0.4314 C.3 1 noname -0.0269 16 C14 -3.4915 3.8215 -0.6886 C.2 1 noname -0.0250 17 C15 -4.7140 1.8815 -1.5729 C.3 1 noname -0.0204 18 C16 -3.1371 -0.8189 4.1359 C.3 1 noname -0.0626 19 C17 -3.8145 4.5846 -1.7520 C.2 1 noname 0.0295 20 C18 -4.6512 2.5206 -2.9946 C.3 1 noname 0.0142 21 C19 -4.3837 4.0535 -2.9908 C.2 1 noname 0.0958 22 H1 -1.8828 2.3218 2.3848 H 1 noname 0.0312 23 H2 -0.4085 -0.1792 1.2605 H 1 noname 0.0335 24 H3 -0.4877 2.0649 -0.3047 H 1 noname 0.0352 25 H4 0.2402 3.0985 2.9078 H 1 noname 0.0271 26 H5 1.0560 1.8591 1.8301 H 1 noname 0.0271 27 H6 -0.0209 1.5777 4.5987 H 1 noname 0.0296 28 H7 1.1960 0.6002 3.7277 H 1 noname 0.0296 29 H8 -3.3756 0.0804 1.7939 H 1 noname 0.0274 30 H9 -2.5254 -1.3585 1.2697 H 1 noname 0.0274 31 H10 -3.5767 -0.1079 -0.6605 H 1 noname 0.0313 32 H11 -1.7561 -0.1733 -0.7568 H 1 noname 0.0313 33 H12 -0.9363 4.2959 -0.6326 H 1 noname 0.0276 34 H13 -0.7461 4.3224 1.0976 H 1 noname 0.0276 35 H14 -2.4464 1.2140 4.3131 H 1 noname 0.0293 36 H15 -1.6347 0.0639 5.4025 H 1 noname 0.0293 37 H16 -3.2504 4.1270 1.3692 H 1 noname 0.0316 38 H17 -2.8090 5.5631 0.3650 H 1 noname 0.0316 39 H18 0.4113 -1.4097 2.9974 H 1 noname 0.2108 40 H19 -5.6628 2.1373 -1.1012 H 1 noname 0.0320 41 H20 -4.6561 0.7959 -1.6514 H 1 noname 0.0320 42 H21 -3.9354 -0.6900 4.8668 H 1 noname 0.0231 43 H22 -3.5366 -0.6742 3.1321 H 1 noname 0.0231 44 H23 -2.7249 -1.8243 4.2215 H 1 noname 0.0231 45 H24 -3.6577 5.5602 -1.6912 H 1 noname 0.0662 46 H25 -5.5800 2.3152 -3.5267 H 1 noname 0.0353 47 H26 -3.8556 2.0722 -3.5896 H 1 noname 0.0353 @BOND 1 5 1 1 2 1 39 1 3 2 21 2 4 3 4 1 5 3 6 1 6 3 7 1 7 3 22 1 8 4 5 1 9 4 9 1 10 4 23 1 11 5 8 1 12 5 13 1 13 6 10 1 14 6 12 1 15 6 24 1 16 7 8 1 17 7 25 1 18 7 26 1 19 8 27 1 20 8 28 1 21 9 11 1 22 9 29 1 23 9 30 1 24 10 11 1 25 10 14 2 26 11 31 1 27 11 32 1 28 12 15 1 29 12 33 1 30 12 34 1 31 13 18 1 32 13 35 1 33 13 36 1 34 14 16 1 35 14 17 1 36 15 16 1 37 15 37 1 38 15 38 1 39 16 19 2 40 17 20 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 18 44 1 46 19 21 1 47 19 45 1 48 20 21 1 49 20 46 1 50 20 47 1 @SUBSTRUCTURE 1 noname 1