@MOLECULE 71488934 51 50 1 SMALL USER_CHARGES @ATOM 1 S1 -6.2161 3.7603 -0.6759 S 1 noname 0.0275 2 O1 -4.8120 1.2054 0.1479 O.3 1 noname -0.2039 3 O2 -4.9735 -0.0079 2.0385 O.2 1 noname -0.2539 4 O3 -7.0282 4.0059 0.7857 O.3 1 noname -0.1451 5 O4 -6.7255 4.8169 -1.7493 O.2 1 noname -0.1602 6 O5 -4.6529 3.9446 -0.4512 O.2 1 noname -0.1602 7 C1 0.8058 -2.5555 3.2071 C.3 1 noname -0.0533 8 C2 1.1634 -3.4558 4.3914 C.3 1 noname -0.0533 9 C3 -0.6702 -2.1617 3.2932 C.3 1 noname -0.0533 10 C4 2.6393 -3.8495 4.3053 C.3 1 noname -0.0533 11 C5 -1.0278 -1.2614 2.1090 C.3 1 noname -0.0528 12 C6 2.9969 -4.7498 5.4895 C.3 1 noname -0.0533 13 C7 -2.5037 -0.8677 2.1951 C.3 1 noname -0.0439 14 C8 4.4729 -5.1436 5.4034 C.3 1 noname -0.0535 15 C9 -2.8613 0.0326 1.0108 C.3 1 noname 0.0337 16 C10 4.8305 -6.0439 6.5877 C.3 1 noname -0.0561 17 C11 -6.1880 1.0825 -0.1805 C.3 1 noname 0.0830 18 C12 -4.2698 0.4084 1.0930 C.2 1 noname 0.1412 19 C13 6.3064 -6.4376 6.5015 C.3 1 noname -0.0654 20 C14 -6.5442 2.0938 -1.2719 C.3 1 noname 0.1087 21 C15 -6.4669 -0.3340 -0.6870 C.3 1 noname -0.0367 22 H1 0.9848 -3.0923 2.2755 H 1 noname 0.0266 23 H2 1.4234 -1.6578 3.2337 H 1 noname 0.0266 24 H3 0.5457 -4.3535 4.3648 H 1 noname 0.0266 25 H4 0.9843 -2.9189 5.3230 H 1 noname 0.0266 26 H5 -1.2879 -3.0594 3.2667 H 1 noname 0.0266 27 H6 -0.8493 -1.6249 4.2248 H 1 noname 0.0266 28 H7 2.8184 -4.3863 3.3737 H 1 noname 0.0266 29 H8 3.2570 -2.9518 4.3318 H 1 noname 0.0266 30 H9 -0.8487 -1.7982 1.1774 H 1 noname 0.0267 31 H10 -0.4101 -0.3637 2.1355 H 1 noname 0.0267 32 H11 2.3792 -5.6475 5.4630 H 1 noname 0.0266 33 H12 2.8178 -4.2130 6.4211 H 1 noname 0.0266 34 H13 -3.1214 -1.7654 2.1685 H 1 noname 0.0272 35 H14 -2.6828 -0.3308 3.1267 H 1 noname 0.0272 36 H15 4.6519 -5.6804 4.4718 H 1 noname 0.0266 37 H16 5.0905 -4.2459 5.4299 H 1 noname 0.0266 38 H17 -2.6823 -0.5042 0.0792 H 1 noname 0.0372 39 H18 -2.2437 0.9304 1.0374 H 1 noname 0.0372 40 H19 4.2128 -6.9416 6.5611 H 1 noname 0.0264 41 H20 4.6514 -5.5070 7.5192 H 1 noname 0.0264 42 H21 -6.7919 1.2768 0.7060 H 1 noname 0.0621 43 H22 -7.6005 1.9995 -1.5239 H 1 noname 0.0515 44 H23 -5.9404 1.8995 -2.1583 H 1 noname 0.0515 45 H24 6.5612 -7.0790 7.3452 H 1 noname 0.0230 46 H25 6.4855 -6.9745 5.5699 H 1 noname 0.0230 47 H26 6.9241 -5.5399 6.5281 H 1 noname 0.0230 48 H27 -7.5232 -0.4284 -0.9391 H 1 noname 0.0257 49 H28 -6.2132 -1.0545 0.0905 H 1 noname 0.0257 50 H29 -5.8631 -0.5283 -1.5735 H 1 noname 0.0257 51 H30 -7.9942 3.9286 0.6397 H 1 noname 0.2384 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 20 1 5 2 17 1 6 2 18 1 7 3 18 2 8 4 51 1 9 7 8 1 10 7 9 1 11 7 22 1 12 7 23 1 13 8 10 1 14 8 24 1 15 8 25 1 16 9 11 1 17 9 26 1 18 9 27 1 19 10 12 1 20 10 28 1 21 10 29 1 22 11 13 1 23 11 30 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 16 1 32 14 36 1 33 14 37 1 34 15 18 1 35 15 38 1 36 15 39 1 37 16 19 1 38 16 40 1 39 16 41 1 40 17 20 1 41 17 21 1 42 17 42 1 43 19 45 1 44 19 46 1 45 19 47 1 46 20 43 1 47 20 44 1 48 21 48 1 49 21 49 1 50 21 50 1 @SUBSTRUCTURE 1 noname 1