@MOLECULE 71300422 46 46 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5516 -1.8891 0.4578 S 1 noname -0.0244 2 O1 -2.0557 2.2065 -0.6316 O.3 1 noname -0.3537 3 O2 -0.5529 0.9551 2.1166 O.2 1 noname -0.2610 4 O3 -0.2697 -2.0893 2.1239 O.3 1 noname -0.1373 5 O4 0.6152 -2.5854 -0.3796 O.2 1 noname -0.1558 6 O5 -1.9807 -2.4979 0.0904 O.2 1 noname -0.1558 7 O6 1.1842 4.5426 0.4341 O.2 1 noname -0.2881 8 O7 -1.0560 7.6338 2.0777 O.2 1 noname -0.2961 9 O8 4.5481 7.9533 4.3570 O.3 1 noname -0.2140 10 O9 3.1785 7.6840 2.5895 O.2 1 noname -0.2496 11 N1 -0.5359 -0.2394 0.1073 N.3 1 noname 0.1716 12 N2 0.2190 2.7236 -0.2414 N.3 1 noname -0.0478 13 N3 -0.9713 5.4940 1.6970 N.3 1 noname -0.0723 14 N4 3.8507 5.1312 4.6419 N.3 1 noname -0.3194 15 C1 -0.7592 1.7119 -0.2881 C.3 1 noname 0.2158 16 C2 -0.4867 0.4329 -1.1294 C.3 1 noname 0.0788 17 C3 -0.6388 0.8143 0.8669 C.2 1 noname 0.1460 18 C4 0.2307 3.7644 0.6256 C.2 1 noname 0.0569 19 C5 -0.6846 4.1167 1.7670 C.3 1 noname 0.0850 20 C6 -2.0050 2.8182 -1.9121 C.3 1 noname 0.0386 21 C7 -2.0644 3.5202 2.0170 C.3 1 noname -0.0408 22 C8 0.7550 6.7507 3.1712 C.3 1 noname 0.0232 23 C9 -0.4390 6.5793 2.3182 C.2 1 noname 0.0404 24 C10 1.7790 5.6444 3.4528 C.3 1 noname -0.0201 25 C11 2.8745 6.1858 4.3734 C.3 1 noname 0.0917 26 C12 3.5408 7.3126 3.7268 C.2 1 noname 0.1437 27 H1 -1.3737 0.1859 -1.7127 H 1 noname 0.0501 28 H2 0.4723 0.2872 -1.6265 H 1 noname 0.0501 29 H3 0.9446 2.6698 -0.8742 H 1 noname 0.1345 30 H4 -0.1530 3.8717 2.6754 H 1 noname 0.0563 31 H5 -2.9935 3.1953 -2.1740 H 1 noname 0.0530 32 H6 -1.6881 2.0842 -2.6530 H 1 noname 0.0530 33 H7 -1.2944 3.6444 -1.8922 H 1 noname 0.0530 34 H8 -1.6995 5.7059 1.0937 H 1 noname 0.1318 35 H9 -1.9830 2.4359 2.0932 H 1 noname 0.0251 36 H10 -2.7267 3.7777 1.1905 H 1 noname 0.0251 37 H11 -2.4703 3.9203 2.9461 H 1 noname 0.0251 38 H12 0.4665 7.2260 4.1088 H 1 noname 0.0361 39 H13 1.3070 7.5818 2.7322 H 1 noname 0.0361 40 H14 1.2815 4.8033 3.9356 H 1 noname 0.0293 41 H15 2.2237 5.3136 2.5143 H 1 noname 0.0293 42 H16 -0.2747 -3.0444 2.3436 H 1 noname 0.2398 43 H17 2.4298 6.5167 5.3120 H 1 noname 0.0571 44 H18 3.3844 4.3425 5.0946 H 1 noname 0.1191 45 H19 4.2678 4.8209 3.7619 H 1 noname 0.1191 46 H20 4.7049 8.9058 4.1878 H 1 noname 0.2213 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 11 1 5 15 2 1 6 2 20 1 7 3 17 2 8 4 42 1 9 7 18 2 10 8 23 2 11 9 26 1 12 9 46 1 13 10 26 2 14 11 16 1 15 11 17 1 16 12 15 1 17 12 18 1 18 12 29 1 19 19 13 1 20 13 23 1 21 13 34 1 22 25 14 1 23 14 44 1 24 14 45 1 25 15 16 1 26 15 17 1 27 16 27 1 28 16 28 1 29 18 19 1 30 19 21 1 31 19 30 1 32 20 31 1 33 20 32 1 34 20 33 1 35 21 35 1 36 21 36 1 37 21 37 1 38 22 23 1 39 22 24 1 40 22 38 1 41 22 39 1 42 24 25 1 43 24 40 1 44 24 41 1 45 25 26 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1