@MOLECULE DB06826 65 65 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4227 -7.2011 -4.4503 O.2 1 noname -0.2559 2 C1 -3.4882 -6.4435 -3.4583 C.2 1 noname 0.1348 3 O2 -4.4050 -6.6717 -2.4940 O.3 1 noname -0.2189 4 C2 -2.5732 -5.3117 -3.3425 C.3 1 noname 0.0337 5 C3 -2.8628 -4.5523 -2.0462 C.3 1 noname -0.0405 6 C4 -1.9039 -3.3662 -1.9248 C.3 1 noname -0.0345 7 C5 -2.1746 -2.6565 -0.7132 C.2 1 noname -0.0883 8 C6 -1.4578 -1.5815 -0.3979 C.2 1 noname -0.0882 9 C7 -0.4163 -1.1354 -1.2705 C.3 1 noname -0.0294 10 C8 0.2453 0.1083 -0.6795 C.3 1 noname -0.0064 11 C9 0.8480 -0.1843 0.6833 C.3 1 noname 0.0600 12 C10 1.4513 0.6079 -1.4709 C.3 1 noname -0.0091 13 O3 1.7244 -1.2972 0.5842 O.3 1 noname -0.3926 14 C11 1.6661 1.0914 0.9173 C.3 1 noname -0.0002 15 C12 2.1828 1.5088 -0.4652 C.3 1 noname 0.0598 16 C13 0.9712 1.4500 -2.6547 C.3 1 noname -0.0407 17 O4 3.5799 1.2663 -0.5413 O.3 1 noname -0.3926 18 C14 2.1800 1.9507 -3.4479 C.3 1 noname 0.0064 19 C15 1.7218 2.7542 -4.5775 C.2 1 noname 0.1325 20 O5 2.5529 3.2633 -5.3602 O.2 1 noname -0.2994 21 C16 0.2930 2.9631 -4.7929 C.3 1 noname 0.0060 22 C17 -0.0174 4.4603 -4.7389 C.3 1 noname -0.0464 23 C18 -1.5147 4.6792 -4.9647 C.3 1 noname -0.0529 24 C19 -1.8251 6.1765 -4.9107 C.3 1 noname -0.0533 25 C20 -3.3225 6.3954 -5.1364 C.3 1 noname -0.0535 26 C21 -3.6328 7.8926 -5.0824 C.3 1 noname -0.0561 27 C22 -5.1302 8.1115 -5.3081 C.3 1 noname -0.0654 28 H1 -4.5169 -7.6179 -2.3763 H 1 noname 0.2213 29 H2 -1.5749 -5.7408 -3.2566 H 1 noname 0.0372 30 H3 -2.8113 -4.6475 -4.1733 H 1 noname 0.0372 31 H4 -3.8661 -4.1373 -2.1421 H 1 noname 0.0275 32 H5 -2.6297 -5.2306 -1.2254 H 1 noname 0.0275 33 H6 -0.8941 -3.7612 -1.8137 H 1 noname 0.0310 34 H7 -2.1304 -2.6678 -2.7304 H 1 noname 0.0310 35 H8 -2.9531 -2.9444 -0.0067 H 1 noname 0.0572 36 H9 -1.7136 -1.0857 0.5385 H 1 noname 0.0572 37 H10 0.3229 -1.9364 -1.2787 H 1 noname 0.0313 38 H11 -0.9134 -0.8430 -2.1954 H 1 noname 0.0313 39 H12 -0.5633 0.8391 -0.6657 H 1 noname 0.0336 40 H13 0.1500 -0.4754 1.4682 H 1 noname 0.0604 41 H14 2.0695 -0.1972 -1.8682 H 1 noname 0.0333 42 H15 1.9610 -1.5976 1.4648 H 1 noname 0.2104 43 H16 0.9791 1.8652 1.2599 H 1 noname 0.0319 44 H17 2.5301 0.8219 1.5247 H 1 noname 0.0319 45 H18 2.0812 2.5745 -0.6703 H 1 noname 0.0604 46 H19 0.4181 0.7804 -3.3134 H 1 noname 0.0275 47 H20 0.4824 2.3301 -2.2370 H 1 noname 0.0275 48 H21 3.9426 1.2034 0.3453 H 1 noname 0.2104 49 H22 2.7381 2.6300 -2.8036 H 1 noname 0.0346 50 H23 2.6738 1.0803 -3.8799 H 1 noname 0.0346 51 H24 0.0897 2.6212 -5.8078 H 1 noname 0.0346 52 H25 -0.2096 2.4920 -3.9482 H 1 noname 0.0346 53 H26 0.1991 4.7901 -3.7228 H 1 noname 0.0271 54 H27 0.4984 4.9192 -5.5824 H 1 noname 0.0271 55 H28 -1.7313 4.3495 -5.9808 H 1 noname 0.0267 56 H29 -2.0305 4.2203 -4.1212 H 1 noname 0.0267 57 H30 -1.6086 6.5062 -3.8946 H 1 noname 0.0266 58 H31 -1.3093 6.6354 -5.7542 H 1 noname 0.0266 59 H32 -3.5390 6.0656 -6.1525 H 1 noname 0.0266 60 H33 -3.8382 5.9365 -4.2929 H 1 noname 0.0266 61 H34 -3.4163 8.2224 -4.0663 H 1 noname 0.0264 62 H35 -3.1171 8.3515 -5.9259 H 1 noname 0.0264 63 H36 -5.6358 8.1854 -4.3453 H 1 noname 0.0230 64 H37 -5.2820 9.0331 -5.8699 H 1 noname 0.0230 65 H38 -5.5395 7.2719 -5.8699 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 10 9 1 10 10 11 1 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 14 15 1 17 15 17 1 18 16 18 1 19 18 19 1 20 19 20 2 21 19 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 26 1 27 26 27 1 28 3 28 1 29 4 29 1 30 4 30 1 31 5 31 1 32 5 32 1 33 6 33 1 34 6 34 1 35 7 35 1 36 8 36 1 37 9 37 1 38 9 38 1 39 10 39 1 40 11 40 1 41 12 41 1 42 13 42 1 43 14 43 1 44 14 44 1 45 15 45 1 46 16 46 1 47 16 47 1 48 17 48 1 49 18 49 1 50 18 50 1 51 21 51 1 52 21 52 1 53 22 53 1 54 22 54 1 55 23 55 1 56 23 56 1 57 24 57 1 58 24 58 1 59 25 59 1 60 25 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 @SUBSTRUCTURE 1 noname 1