@MOLECULE 92136281 39 40 1 SMALL USER_CHARGES @ATOM 1 S1 -2.3265 -0.9263 0.2234 S.3 1 noname -0.1611 2 O1 3.2084 1.5364 -2.8836 O.3 1 noname -0.2641 3 O2 4.7663 4.5891 -5.2642 O.3 1 noname -0.3959 4 O3 -5.2626 -1.9710 1.1893 O.3 1 noname -0.2130 5 O4 -4.9593 -3.8198 -0.0608 O.2 1 noname -0.2509 6 N1 -0.8009 -2.7925 -0.1258 N.2 1 noname -0.2023 7 N2 1.1307 3.9510 -1.5513 N.1 1 noname -0.1810 8 C1 3.7036 2.4360 -5.0634 C.3 1 noname 0.0031 9 C2 2.7196 1.6295 -4.2136 C.3 1 noname 0.0582 10 C3 3.8530 3.8406 -4.4755 C.3 1 noname 0.0479 11 C4 3.1769 2.5362 -6.4963 C.3 1 noname -0.0581 12 C5 2.3402 0.8248 -2.1338 C.2 1 noname 0.0565 13 C6 0.4246 -0.6861 -0.6674 C.2 1 noname -0.0231 14 C7 1.2853 1.5179 -1.4511 C.2 1 noname 0.0314 15 C8 2.5044 -0.5953 -2.0476 C.2 1 noname -0.0072 16 C9 0.3238 0.7560 -0.7093 C.2 1 noname 0.0280 17 C10 1.5408 -1.3530 -1.3020 C.2 1 noname -0.0033 18 C11 -0.6872 -1.4437 -0.1741 C.2 1 noname 0.1076 19 C12 -2.0305 -3.3403 0.0910 C.2 1 noname 0.0810 20 C13 -3.1326 -2.4855 0.2786 C.2 1 noname 0.0649 21 C14 -2.2010 -4.7899 0.1277 C.3 1 noname 0.0500 22 C15 1.2035 2.8063 -1.5042 C.1 1 noname 0.0732 23 C16 -4.4773 -2.7892 0.4569 C.2 1 noname 0.1117 24 H1 4.6734 1.9384 -5.0667 H 1 noname 0.0347 25 H2 1.7498 2.1270 -4.2102 H 1 noname 0.0575 26 H3 2.6131 0.6288 -4.6324 H 1 noname 0.0575 27 H4 2.8832 4.3381 -4.4721 H 1 noname 0.0567 28 H5 4.2283 3.7691 -3.4546 H 1 noname 0.0567 29 H6 3.8779 3.1108 -7.1018 H 1 noname 0.0235 30 H7 2.2070 3.0338 -6.4930 H 1 noname 0.0235 31 H8 3.0704 1.5356 -6.9152 H 1 noname 0.0235 32 H9 3.2892 -1.0579 -2.5064 H 1 noname 0.0650 33 H10 -0.4301 1.2302 -0.2120 H 1 noname 0.0644 34 H11 1.6429 -2.3645 -1.2190 H 1 noname 0.0630 35 H12 4.8620 5.4888 -4.8876 H 1 noname 0.2100 36 H13 -1.8934 -5.2163 -0.8271 H 1 noname 0.0296 37 H14 -3.2487 -5.0280 0.3113 H 1 noname 0.0296 38 H15 -1.5881 -5.2076 0.9265 H 1 noname 0.0296 39 H16 -6.2180 -1.8961 0.9842 H 1 noname 0.2217 @BOND 1 1 18 1 2 1 20 1 3 2 9 1 4 2 12 1 5 3 10 1 6 3 35 1 7 4 23 1 8 4 39 1 9 5 23 2 10 6 18 2 11 6 19 1 12 7 22 3 13 8 9 1 14 8 10 1 15 8 11 1 16 8 24 1 17 9 25 1 18 9 26 1 19 10 27 1 20 10 28 1 21 11 29 1 22 11 30 1 23 11 31 1 24 12 14 2 25 12 15 1 26 13 16 2 27 13 17 1 28 13 18 1 29 14 16 1 30 14 22 1 31 15 17 2 32 15 32 1 33 16 33 1 34 17 34 1 35 19 20 2 36 19 21 1 37 20 23 1 38 21 36 1 39 21 37 1 40 21 38 1 @SUBSTRUCTURE 1 noname 1