@MOLECULE 91668156 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 3.1546 -1.7245 -4.9491 O.3 1 noname -0.2035 2 O2 4.6092 -4.8081 -6.2449 O.3 1 noname -0.3879 3 O3 4.4773 -0.4521 -3.6482 O.2 1 noname -0.2552 4 O4 0.5961 5.0819 -5.0316 O.3 1 noname -0.3899 5 O5 -1.5525 2.7878 -5.4615 O.3 1 noname -0.2170 6 O6 -0.9854 2.8026 -3.2663 O.2 1 noname -0.2565 7 O7 -2.4224 0.1864 -4.9898 O.3 1 noname -0.2252 8 O8 -2.8555 0.2832 -3.0134 O.2 1 noname -0.2561 9 N1 2.7064 2.6807 -5.7359 N.2 1 noname -0.2251 10 N2 -1.9625 0.2484 -3.7609 N.2 1 noname -0.2046 11 C1 3.5758 -3.8930 -5.9112 C.3 1 noname 0.0832 12 C2 1.2176 0.7399 -4.2184 C.2 1 noname 0.0827 13 C3 4.1879 -2.6395 -5.2827 C.3 1 noname 0.0850 14 C4 2.6337 0.5855 -4.6075 C.2 1 noname 0.0470 15 C5 0.6264 1.9967 -4.6974 C.2 1 noname 0.0543 16 C6 0.4685 -0.3377 -3.4276 C.2 1 noname 0.0096 17 C7 3.3545 1.6044 -5.3112 C.2 1 noname 0.0774 18 C8 2.6174 -4.5474 -4.9143 C.3 1 noname -0.0341 19 C9 2.8089 -3.5061 -7.1773 C.3 1 noname -0.0341 20 C10 1.4120 2.9047 -5.4897 C.2 1 noname 0.0867 21 C11 3.4593 -0.5438 -4.3801 C.2 1 noname 0.1016 22 C12 -0.9636 -0.5117 -3.2385 C.2 1 noname 0.0365 23 C13 1.1938 -1.3828 -2.7430 C.2 1 noname -0.0268 24 C14 4.7717 1.6600 -5.7615 C.3 1 noname 0.0479 25 C15 1.0595 4.2245 -6.0643 C.3 1 noname 0.0862 26 C16 -0.6811 2.4944 -4.4401 C.2 1 noname 0.0992 27 C17 -1.5079 -1.5756 -2.4527 C.2 1 noname -0.0064 28 C18 0.6528 -2.5603 -2.1976 C.2 1 noname -0.0598 29 C19 -0.7206 -2.6548 -2.0231 C.2 1 noname -0.0400 30 H1 4.7344 -2.9152 -4.3807 H 1 noname 0.0603 31 H2 4.8708 -2.1733 -5.9930 H 1 noname 0.0603 32 H3 1.8242 -3.8450 -4.6582 H 1 noname 0.0260 33 H4 2.1813 -5.4404 -5.3620 H 1 noname 0.0260 34 H5 3.1638 -4.8230 -4.0123 H 1 noname 0.0260 35 H6 2.0157 -2.8037 -6.9212 H 1 noname 0.0260 36 H7 2.3728 -4.3991 -7.6251 H 1 noname 0.0260 37 H8 3.4917 -3.0399 -7.8876 H 1 noname 0.0260 38 H9 2.1886 -1.3648 -2.6185 H 1 noname 0.0630 39 H10 4.9878 0.7954 -6.3890 H 1 noname 0.0296 40 H11 4.9358 2.5737 -6.3328 H 1 noname 0.0296 41 H12 5.4296 1.6517 -4.8925 H 1 noname 0.0296 42 H13 0.2753 4.0980 -6.8108 H 1 noname 0.0631 43 H14 1.9401 4.6635 -6.5333 H 1 noname 0.0631 44 H15 5.1004 -5.0559 -5.4339 H 1 noname 0.2109 45 H16 -2.5007 -1.6090 -2.2191 H 1 noname 0.0656 46 H17 1.2593 -3.3403 -1.9294 H 1 noname 0.0622 47 H18 -1.1317 -3.5036 -1.6067 H 1 noname 0.0623 48 H19 0.3630 5.9546 -5.4116 H 1 noname 0.2105 49 H20 -2.5173 2.8108 -5.2910 H 1 noname 0.2216 50 H21 -1.6713 0.1571 -5.6186 H 1 noname 0.2597 51 H22 -1.5758 1.0994 -3.7813 H 1 noname 0.2775 @BOND 1 1 13 1 2 1 21 1 3 2 11 1 4 2 44 1 5 3 21 2 6 4 25 1 7 4 48 1 8 5 26 1 9 5 49 1 10 6 26 2 11 7 10 1 12 7 50 1 13 8 10 2 14 9 17 1 15 9 20 2 16 10 22 1 17 10 51 1 18 11 13 1 19 11 18 1 20 11 19 1 21 12 14 1 22 12 15 2 23 12 16 1 24 13 30 1 25 13 31 1 26 14 17 2 27 14 21 1 28 15 20 1 29 15 26 1 30 16 22 1 31 16 23 2 32 17 24 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 25 1 40 22 27 2 41 23 28 1 42 23 38 1 43 24 39 1 44 24 40 1 45 24 41 1 46 25 42 1 47 25 43 1 48 27 29 1 49 27 45 1 50 28 29 2 51 28 46 1 52 29 47 1 @SUBSTRUCTURE 1 noname 1