@MOLECULE 87059391 52 52 1 SMALL USER_CHARGES @ATOM 1 S1 2.5676 -0.9936 -0.2172 S 1 noname -0.0474 2 O1 2.4298 -2.0710 -1.5330 O.3 1 noname -0.1486 3 O2 3.4260 -1.7192 0.9307 O.2 1 noname -0.1687 4 O3 3.4386 0.2344 -0.7611 O.2 1 noname -0.1687 5 C1 3.5742 5.8082 -4.0078 C.3 1 noname -0.0533 6 C2 2.5169 4.7031 -4.0503 C.3 1 noname -0.0533 7 C3 3.6518 6.4925 -5.3740 C.3 1 noname -0.0533 8 C4 2.4393 4.0187 -2.6841 C.3 1 noname -0.0533 9 C5 4.7091 7.5976 -5.3315 C.3 1 noname -0.0533 10 C6 1.3820 2.9136 -2.7266 C.3 1 noname -0.0530 11 C7 4.7867 8.2820 -6.6978 C.3 1 noname -0.0533 12 C8 1.3044 2.2292 -1.3604 C.3 1 noname -0.0492 13 C9 5.8440 9.3871 -6.6553 C.3 1 noname -0.0535 14 C10 0.2434 1.1203 -1.4030 C.3 1 noname 0.0238 15 C11 5.9216 10.0714 -8.0215 C.3 1 noname -0.0561 16 C12 0.0019 0.3220 -0.1734 C.2 1 noname 0.0244 17 C13 0.9145 -0.6406 0.3651 C.2 1 noname 0.0169 18 C14 6.9789 11.1765 -7.9790 C.3 1 noname -0.0654 19 C15 -1.2927 0.4500 0.4211 C.2 1 noname -0.0402 20 C16 0.4620 -1.4767 1.4208 C.2 1 noname 0.0196 21 C17 -1.7044 -0.3831 1.4795 C.2 1 noname -0.0251 22 C18 -0.8292 -1.3579 1.9738 C.2 1 noname -0.0444 23 H1 3.3026 6.5418 -3.2488 H 1 noname 0.0266 24 H2 4.5437 5.3742 -3.7632 H 1 noname 0.0266 25 H3 1.5474 5.1370 -4.2949 H 1 noname 0.0266 26 H4 2.7885 3.9694 -4.8093 H 1 noname 0.0266 27 H5 2.6823 6.9265 -5.6186 H 1 noname 0.0266 28 H6 3.9234 5.7588 -6.1330 H 1 noname 0.0266 29 H7 2.1677 4.7524 -1.9251 H 1 noname 0.0266 30 H8 3.4088 3.5848 -2.4395 H 1 noname 0.0266 31 H9 4.4375 8.3313 -4.5726 H 1 noname 0.0266 32 H10 5.6786 7.1637 -5.0869 H 1 noname 0.0266 33 H11 0.4125 3.3475 -2.9712 H 1 noname 0.0267 34 H12 1.6536 2.1799 -3.4856 H 1 noname 0.0267 35 H13 3.8172 8.7159 -6.9424 H 1 noname 0.0266 36 H14 5.0583 7.5483 -7.4567 H 1 noname 0.0266 37 H15 1.0328 2.9629 -0.6014 H 1 noname 0.0270 38 H16 2.2739 1.7953 -1.1158 H 1 noname 0.0270 39 H17 5.5724 10.1208 -5.8963 H 1 noname 0.0266 40 H18 6.8135 8.9531 -6.4107 H 1 noname 0.0266 41 H19 -0.7003 1.5338 -1.7589 H 1 noname 0.0316 42 H20 0.6346 0.4371 -2.1569 H 1 noname 0.0316 43 H21 4.9521 10.5054 -8.2661 H 1 noname 0.0264 44 H22 6.1932 9.3377 -8.7805 H 1 noname 0.0264 45 H23 7.0342 11.6641 -8.9523 H 1 noname 0.0230 46 H24 6.7073 11.9102 -7.2200 H 1 noname 0.0230 47 H25 7.9484 10.7426 -7.7344 H 1 noname 0.0230 48 H26 -1.9852 1.1343 0.1001 H 1 noname 0.0626 49 H27 1.0497 -2.2236 1.8012 H 1 noname 0.0639 50 H28 -2.6541 -0.2942 1.8826 H 1 noname 0.0622 51 H29 -1.1371 -1.9827 2.7324 H 1 noname 0.0623 52 H30 2.4621 -2.9937 -1.2044 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 17 1 5 2 52 1 6 5 6 1 7 5 7 1 8 5 23 1 9 5 24 1 10 6 8 1 11 6 25 1 12 6 26 1 13 7 9 1 14 7 27 1 15 7 28 1 16 8 10 1 17 8 29 1 18 8 30 1 19 9 11 1 20 9 31 1 21 9 32 1 22 10 12 1 23 10 33 1 24 10 34 1 25 11 13 1 26 11 35 1 27 11 36 1 28 12 14 1 29 12 37 1 30 12 38 1 31 13 15 1 32 13 39 1 33 13 40 1 34 14 16 1 35 14 41 1 36 14 42 1 37 15 18 1 38 15 43 1 39 15 44 1 40 16 17 1 41 16 19 2 42 17 20 2 43 18 45 1 44 18 46 1 45 18 47 1 46 19 21 1 47 19 48 1 48 20 22 1 49 20 49 1 50 21 22 2 51 21 50 1 52 22 51 1 @SUBSTRUCTURE 1 noname 1