@MOLECULE 71587898 51 50 1 SMALL USER_CHARGES @ATOM 1 S1 -6.5131 3.6275 1.0622 S 1 noname 0.0286 2 O1 -5.5179 0.7454 -1.5256 O.3 1 noname -0.2059 3 O2 -3.7006 -0.4567 -0.9556 O.2 1 noname -0.2541 4 O3 -7.3344 2.7444 2.2461 O.3 1 noname -0.1445 5 O4 -7.2588 5.0108 0.8202 O.2 1 noname -0.1595 6 O5 -5.0242 3.9056 1.5458 O.2 1 noname -0.1595 7 C1 -3.9483 -5.9988 -4.1930 C.3 1 noname -0.0533 8 C2 -2.9170 -7.1263 -4.1161 C.3 1 noname -0.0533 9 C3 -3.5231 -4.8547 -3.2703 C.3 1 noname -0.0533 10 C4 -3.3423 -8.2703 -5.0387 C.3 1 noname -0.0533 11 C5 -4.5544 -3.7272 -3.3472 C.3 1 noname -0.0528 12 C6 -2.3109 -9.3978 -4.9618 C.3 1 noname -0.0533 13 C7 -4.1292 -2.5832 -2.4246 C.3 1 noname -0.0439 14 C8 -2.7362 -10.5418 -5.8845 C.3 1 noname -0.0535 15 C9 -5.1605 -1.4557 -2.5015 C.3 1 noname 0.0337 16 C10 -1.7048 -11.6693 -5.8075 C.3 1 noname -0.0561 17 C11 -6.4798 2.6874 -0.4724 C.3 1 noname 0.1143 18 C12 -5.5442 1.4871 -0.3150 C.3 1 noname 0.0775 19 C13 -4.7547 -0.3641 -1.6210 C.2 1 noname 0.1404 20 C14 -2.1301 -12.8133 -6.7302 C.3 1 noname -0.0654 21 C15 -7.8909 2.1946 -0.7994 C.3 1 noname -0.0414 22 H1 -4.9222 -6.3752 -3.8799 H 1 noname 0.0266 23 H2 -4.0122 -5.6341 -5.2182 H 1 noname 0.0266 24 H3 -2.8531 -7.4909 -3.0909 H 1 noname 0.0266 25 H4 -1.9431 -6.7498 -4.4292 H 1 noname 0.0266 26 H5 -3.4592 -5.2194 -2.2451 H 1 noname 0.0266 27 H6 -2.5492 -4.4783 -3.5834 H 1 noname 0.0266 28 H7 -4.3161 -8.6467 -4.7256 H 1 noname 0.0266 29 H8 -3.4062 -7.9056 -6.0639 H 1 noname 0.0266 30 H9 -5.5283 -4.1037 -3.0341 H 1 noname 0.0267 31 H10 -4.6183 -3.3626 -4.3724 H 1 noname 0.0267 32 H11 -2.2470 -9.7624 -3.9366 H 1 noname 0.0266 33 H12 -1.3370 -9.0214 -5.2749 H 1 noname 0.0266 34 H13 -4.0653 -2.9479 -1.3994 H 1 noname 0.0272 35 H14 -3.1553 -2.2068 -2.7377 H 1 noname 0.0272 36 H15 -3.7100 -10.9182 -5.5713 H 1 noname 0.0266 37 H16 -2.8001 -10.1771 -6.9097 H 1 noname 0.0266 38 H17 -6.1344 -1.8321 -2.1884 H 1 noname 0.0372 39 H18 -5.2244 -1.0911 -3.5267 H 1 noname 0.0372 40 H19 -1.6409 -12.0339 -4.7823 H 1 noname 0.0264 41 H20 -0.7310 -11.2929 -6.1207 H 1 noname 0.0264 42 H21 -6.1209 3.3242 -1.2810 H 1 noname 0.0546 43 H22 -5.9031 0.8503 0.4936 H 1 noname 0.0590 44 H23 -4.5389 1.8382 -0.0820 H 1 noname 0.0590 45 H24 -1.3953 -13.6166 -6.6754 H 1 noname 0.0230 46 H25 -3.1039 -13.1897 -6.4171 H 1 noname 0.0230 47 H26 -2.1940 -12.4486 -7.7554 H 1 noname 0.0230 48 H27 -7.8707 1.6253 -1.7286 H 1 noname 0.0248 49 H28 -8.5575 3.0497 -0.9115 H 1 noname 0.0248 50 H29 -8.2498 1.5577 0.0092 H 1 noname 0.0248 51 H30 -7.7805 3.3614 2.8632 H 1 noname 0.2384 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 17 1 5 2 18 1 6 2 19 1 7 3 19 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 19 1 35 15 38 1 36 15 39 1 37 16 20 1 38 16 40 1 39 16 41 1 40 17 18 1 41 17 21 1 42 17 42 1 43 18 43 1 44 18 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 @SUBSTRUCTURE 1 noname 1