@MOLECULE 118984431 55 56 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3406 0.8751 -1.1088 S.3 1 noname -0.2445 2 O1 9.8810 -2.0570 3.9540 O.3 1 noname -0.3926 3 O2 6.8750 -3.0507 1.5497 O.3 1 noname -0.3923 4 O3 5.9239 1.2860 -0.9373 O.3 1 noname -0.3865 5 O4 3.2175 1.8679 -0.3638 O.3 1 noname -0.2673 6 O5 9.5131 3.2308 9.5628 O.3 1 noname -0.2189 7 O6 11.2428 1.9457 8.9078 O.2 1 noname -0.2559 8 C1 9.5162 -0.6465 2.0347 C.3 1 noname -0.0029 9 C2 8.0324 -0.9679 1.9388 C.3 1 noname 0.0086 10 C3 10.0960 -1.9642 2.5535 C.3 1 noname 0.0604 11 C4 8.0568 -2.3308 1.2313 C.3 1 noname 0.0632 12 C5 9.2746 -3.0518 1.8346 C.3 1 noname 0.0001 13 C6 9.7338 0.4520 3.0772 C.3 1 noname -0.0291 14 C7 7.3578 0.0572 1.2346 C.2 1 noname -0.0720 15 C8 11.1287 0.7540 3.1674 C.2 1 noname -0.0882 16 C9 6.0452 0.0505 1.0467 C.2 1 noname -0.0653 17 C10 5.3971 1.1330 0.3769 C.3 1 noname 0.0961 18 C11 11.5538 1.6856 4.0161 C.2 1 noname -0.0883 19 C12 10.6162 2.3851 4.8385 C.3 1 noname -0.0345 20 C13 3.9232 0.7990 0.2936 C.3 1 noname 0.0830 21 C14 10.9518 2.1454 6.3118 C.3 1 noname -0.0405 22 C15 9.9486 2.8939 7.1917 C.3 1 noname 0.0337 23 C16 1.8875 1.5927 -0.4531 C.2 1 noname 0.0334 24 C17 10.2688 2.6652 8.5977 C.2 1 noname 0.1348 25 C18 0.9882 2.0111 0.5709 C.2 1 noname 0.0186 26 C19 1.3579 0.9324 -1.5879 C.2 1 noname 0.0259 27 C20 -0.3712 1.7065 0.4527 C.2 1 noname 0.0215 28 H1 9.8822 -0.4432 1.0283 H 1 noname 0.0339 29 H2 7.5798 -1.0900 2.9197 H 1 noname 0.0376 30 H3 11.1676 -2.0552 2.3763 H 1 noname 0.0604 31 H4 8.2187 -2.1805 0.1639 H 1 noname 0.0607 32 H5 8.9363 -3.7910 2.5607 H 1 noname 0.0319 33 H6 9.8316 -3.5300 1.0289 H 1 noname 0.0319 34 H7 9.1866 1.3471 2.7815 H 1 noname 0.0313 35 H8 9.3729 0.1092 4.0469 H 1 noname 0.0313 36 H9 7.8867 0.8092 0.8676 H 1 noname 0.0577 37 H10 10.2523 -2.9009 4.2863 H 1 noname 0.2104 38 H11 6.8906 -3.9204 1.0983 H 1 noname 0.2104 39 H12 11.7778 0.2697 2.5980 H 1 noname 0.0572 40 H13 5.5080 -0.7137 1.3745 H 1 noname 0.0600 41 H14 5.5261 2.0487 0.9588 H 1 noname 0.0670 42 H15 12.5195 1.8947 4.0785 H 1 noname 0.0572 43 H16 9.6095 2.0220 4.6314 H 1 noname 0.0310 44 H17 10.6690 3.4523 4.6227 H 1 noname 0.0310 45 H18 3.5239 0.6642 1.2989 H 1 noname 0.0602 46 H19 3.7610 -0.1226 -0.2654 H 1 noname 0.0602 47 H20 10.8990 1.0783 6.5276 H 1 noname 0.0275 48 H21 11.9585 2.5086 6.5189 H 1 noname 0.0275 49 H22 5.4717 2.0308 -1.3859 H 1 noname 0.2110 50 H23 8.9419 2.5308 6.9847 H 1 noname 0.0372 51 H24 10.0014 3.9610 6.9760 H 1 noname 0.0372 52 H25 1.3326 2.5268 1.3807 H 1 noname 0.0658 53 H26 1.8198 0.5914 -2.4309 H 1 noname 0.0767 54 H27 9.4100 2.7844 10.4291 H 1 noname 0.2213 55 H28 -1.1500 1.9049 1.0807 H 1 noname 0.0740 @BOND 1 1 26 1 2 1 27 1 3 10 2 1 4 2 37 1 5 11 3 1 6 3 38 1 7 4 17 1 8 4 49 1 9 5 20 1 10 5 23 1 11 6 24 1 12 6 54 1 13 7 24 2 14 8 9 1 15 8 10 1 16 8 13 1 17 8 28 1 18 9 11 1 19 9 14 1 20 9 29 1 21 10 12 1 22 10 30 1 23 11 12 1 24 11 31 1 25 12 32 1 26 12 33 1 27 13 15 1 28 13 34 1 29 13 35 1 30 14 16 2 31 14 36 1 32 15 18 2 33 15 39 1 34 16 17 1 35 16 40 1 36 17 20 1 37 17 41 1 38 18 19 1 39 18 42 1 40 19 21 1 41 19 43 1 42 19 44 1 43 20 45 1 44 20 46 1 45 21 22 1 46 21 47 1 47 21 48 1 48 22 24 1 49 22 50 1 50 22 51 1 51 23 25 1 52 23 26 2 53 25 27 2 54 25 52 1 55 26 53 1 56 27 55 1 @SUBSTRUCTURE 1 noname 1