@MOLECULE 71816262 56 55 1 SMALL USER_CHARGES @ATOM 1 O1 -7.9398 5.2289 0.0675 O.3 1 noname -0.2189 2 O2 -6.1145 6.5474 0.0189 O.2 1 noname -0.2559 3 C1 5.2312 1.6829 -0.9068 C.3 1 noname -0.0533 4 C2 3.7748 1.2187 -0.8399 C.3 1 noname -0.0533 5 C3 6.1500 0.4648 -1.0211 C.3 1 noname -0.0533 6 C4 2.8561 2.4368 -0.7256 C.3 1 noname -0.0533 7 C5 7.6063 0.9289 -1.0879 C.3 1 noname -0.0533 8 C6 1.3997 1.9726 -0.6588 C.3 1 noname -0.0533 9 C7 8.5251 -0.2891 -1.2022 C.3 1 noname -0.0530 10 C8 0.4810 3.1907 -0.5445 C.3 1 noname -0.0533 11 C9 9.9814 0.1750 -1.2691 C.3 1 noname -0.0509 12 C10 -0.9754 2.7265 -0.4776 C.3 1 noname -0.0533 13 C11 10.9002 -1.0431 -1.3834 C.3 1 noname -0.0471 14 C12 -1.8941 3.9446 -0.3633 C.3 1 noname -0.0533 15 C13 -3.3505 3.4805 -0.2965 C.3 1 noname -0.0528 16 C14 12.3566 -0.5789 -1.4502 C.3 1 noname -0.0628 17 C15 10.5553 -1.8247 -2.6526 C.3 1 noname -0.0628 18 C16 -4.2693 4.6986 -0.1822 C.3 1 noname -0.0439 19 C17 -5.7256 4.2344 -0.1153 C.3 1 noname 0.0335 20 C18 -6.6023 5.3968 -0.0062 C.2 1 noname 0.1348 21 H1 5.3685 2.3245 -1.7772 H 1 noname 0.0266 22 H2 5.4769 2.2397 -0.0025 H 1 noname 0.0266 23 H3 3.5291 0.6619 -1.7442 H 1 noname 0.0266 24 H4 3.6376 0.5771 0.0305 H 1 noname 0.0266 25 H5 5.9042 -0.0921 -1.9253 H 1 noname 0.0266 26 H6 6.0127 -0.1768 -0.1507 H 1 noname 0.0266 27 H7 2.9934 3.0784 -1.5960 H 1 noname 0.0266 28 H8 3.1018 2.9936 0.1786 H 1 noname 0.0266 29 H9 7.7436 1.5705 -1.9583 H 1 noname 0.0266 30 H10 7.8521 1.4858 -0.1837 H 1 noname 0.0266 31 H11 1.1540 1.4158 -1.5630 H 1 noname 0.0266 32 H12 1.2625 1.3310 0.2116 H 1 noname 0.0266 33 H13 8.2794 -0.8460 -2.1065 H 1 noname 0.0266 34 H14 8.3878 -0.9308 -0.3318 H 1 noname 0.0266 35 H15 0.6183 3.8323 -1.4149 H 1 noname 0.0266 36 H16 0.7267 3.7476 0.3598 H 1 noname 0.0266 37 H17 10.1187 0.8166 -2.1395 H 1 noname 0.0269 38 H18 10.2272 0.7319 -0.3648 H 1 noname 0.0269 39 H19 -1.2211 2.1697 -1.3819 H 1 noname 0.0266 40 H20 -1.1127 2.0849 0.3928 H 1 noname 0.0266 41 H21 10.7629 -1.6847 -0.5130 H 1 noname 0.0297 42 H22 -1.7569 4.5862 -1.2337 H 1 noname 0.0266 43 H23 -1.6484 4.5015 0.5409 H 1 noname 0.0266 44 H24 -3.5962 2.9236 -1.2007 H 1 noname 0.0267 45 H25 -3.4878 2.8389 0.5739 H 1 noname 0.0267 46 H26 11.2098 -2.6925 -2.7341 H 1 noname 0.0233 47 H27 9.5177 -2.1554 -2.6050 H 1 noname 0.0233 48 H28 10.6926 -1.1831 -3.5230 H 1 noname 0.0233 49 H29 13.0111 -1.4467 -1.5317 H 1 noname 0.0233 50 H30 12.4938 0.0627 -2.3206 H 1 noname 0.0233 51 H31 12.6023 -0.0221 -0.5460 H 1 noname 0.0233 52 H32 -4.1320 5.3402 -1.0526 H 1 noname 0.0272 53 H33 -4.0235 5.2554 0.7221 H 1 noname 0.0272 54 H34 -5.9713 3.6775 -1.0196 H 1 noname 0.0372 55 H35 -5.8629 3.5928 0.7551 H 1 noname 0.0372 56 H36 -8.5404 5.9166 -0.2886 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 56 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 10 1 21 8 31 1 22 8 32 1 23 9 11 1 24 9 33 1 25 9 34 1 26 10 12 1 27 10 35 1 28 10 36 1 29 11 13 1 30 11 37 1 31 11 38 1 32 12 14 1 33 12 39 1 34 12 40 1 35 13 16 1 36 13 17 1 37 13 41 1 38 14 15 1 39 14 42 1 40 14 43 1 41 15 18 1 42 15 44 1 43 15 45 1 44 16 49 1 45 16 50 1 46 16 51 1 47 17 46 1 48 17 47 1 49 17 48 1 50 18 19 1 51 18 52 1 52 18 53 1 53 19 20 1 54 19 54 1 55 19 55 1 @SUBSTRUCTURE 1 noname 1