@MOLECULE 73425479 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 3.8630 -0.6283 -0.0900 S 1 noname -0.1088 2 O1 1.0134 -1.5889 -0.3128 O.3 1 noname -0.1880 3 O2 5.0247 -0.3306 0.9541 O.2 1 noname -0.1971 4 O3 4.3186 -0.1568 -1.5385 O.2 1 noname -0.1971 5 O4 2.7348 4.0903 2.0631 O.3 1 noname -0.2191 6 O5 0.4958 4.1799 2.2895 O.2 1 noname -0.2597 7 N1 -1.3286 -0.0057 0.3248 N.3 1 noname -0.1182 8 N2 3.5300 -2.3278 -0.1142 N.3 1 noname -0.0086 9 C1 -1.7594 -0.0928 -1.0275 C.3 1 noname 0.0032 10 C2 -2.3587 -0.2804 1.2837 C.3 1 noname 0.0032 11 C3 -3.1658 -0.6797 -0.9520 C.3 1 noname -0.0388 12 C4 -3.6464 -0.4951 0.4883 C.3 1 noname -0.0388 13 C5 -0.0435 0.3935 0.6068 C.2 1 noname 0.0415 14 C6 1.1378 -0.3505 0.2100 C.2 1 noname 0.0773 15 C7 0.0836 1.6966 1.2032 C.2 1 noname 0.0250 16 C8 2.4359 0.2324 0.3743 C.2 1 noname 0.0640 17 C9 1.3694 2.2812 1.3602 C.2 1 noname 0.0096 18 C10 2.5183 1.5452 0.9327 C.2 1 noname 0.0425 19 C11 1.5077 3.5462 1.9195 C.2 1 noname 0.0847 20 C12 1.0489 -2.5024 0.6806 C.2 1 noname 0.0036 21 C13 0.9384 -3.8559 0.3844 C.2 1 noname -0.0233 22 C14 1.1961 -2.0893 1.9996 C.2 1 noname -0.0233 23 C15 0.9750 -4.7964 1.4073 C.2 1 noname -0.0505 24 C16 1.2327 -3.0298 3.0225 C.2 1 noname -0.0505 25 C17 1.1222 -4.3834 2.7263 C.2 1 noname -0.0674 26 H1 -1.8056 0.9070 -1.4592 H 1 noname 0.0434 27 H2 -1.0675 -0.6525 -1.6569 H 1 noname 0.0434 28 H3 -2.4786 0.5783 1.9443 H 1 noname 0.0434 29 H4 -2.0922 -1.1851 1.8302 H 1 noname 0.0434 30 H5 -3.8242 -0.1336 -1.6276 H 1 noname 0.0280 31 H6 -3.1087 -1.7472 -1.1651 H 1 noname 0.0280 32 H7 -4.2666 0.3989 0.5526 H 1 noname 0.0280 33 H8 -4.2359 -1.3370 0.8515 H 1 noname 0.0280 34 H9 -0.7477 2.2001 1.5128 H 1 noname 0.0648 35 H10 3.4375 1.9764 1.0306 H 1 noname 0.0648 36 H11 2.5190 -2.4768 -0.1163 H 1 noname 0.1404 37 H12 3.9373 -2.7665 0.7141 H 1 noname 0.1404 38 H13 0.8305 -4.1591 -0.5835 H 1 noname 0.0650 39 H14 1.2772 -1.0960 2.2170 H 1 noname 0.0650 40 H15 0.8939 -5.7897 1.1899 H 1 noname 0.0623 41 H16 1.3406 -2.7267 3.9904 H 1 noname 0.0623 42 H17 1.1490 -5.0735 3.4769 H 1 noname 0.0622 43 H18 2.9110 4.7150 2.7972 H 1 noname 0.2216 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 16 1 5 2 14 1 6 2 20 1 7 5 19 1 8 5 43 1 9 6 19 2 10 7 9 1 11 7 10 1 12 7 13 1 13 8 36 1 14 8 37 1 15 9 11 1 16 9 26 1 17 9 27 1 18 10 12 1 19 10 28 1 20 10 29 1 21 11 12 1 22 11 30 1 23 11 31 1 24 12 32 1 25 12 33 1 26 13 14 2 27 13 15 1 28 14 16 1 29 15 17 2 30 15 34 1 31 16 18 2 32 17 18 1 33 17 19 1 34 18 35 1 35 20 21 2 36 20 22 1 37 21 23 1 38 21 38 1 39 22 24 2 40 22 39 1 41 23 25 2 42 23 40 1 43 24 25 1 44 24 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1