@MOLECULE 50384245 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 0.8521 -2.4895 -12.4600 S 1 noname -0.0430 2 O1 1.2606 -2.2621 -13.9797 O.2 1 noname -0.1910 3 O2 0.7116 -4.0476 -12.1763 O.2 1 noname -0.1910 4 N1 -0.6152 -1.7302 -12.1550 N.3 1 noname 0.0835 5 C1 2.1207 -1.7964 -11.3875 C.3 1 noname 0.0605 6 C2 -0.6309 -1.2791 -10.8933 C.2 1 noname -0.0053 7 C3 -1.1248 -2.1420 -9.8631 C.2 1 noname -0.0333 8 C4 -0.1526 0.0464 -10.6326 C.2 1 noname -0.0333 9 C5 -1.1356 -1.6637 -8.5226 C.2 1 noname -0.0171 10 C6 -0.1692 0.5109 -9.2882 C.2 1 noname -0.0171 11 C7 -0.6571 -0.3441 -8.2213 C.2 1 noname -0.0329 12 C8 -0.6771 0.0808 -6.8647 C.2 1 noname 0.0717 13 N2 -0.1790 1.3142 -6.5758 N.2 1 noname -0.2334 14 N3 -1.1682 -0.6263 -5.7913 N.2 1 noname -0.2496 15 C9 -0.1924 1.8379 -5.3208 C.2 1 noname 0.0449 16 C10 -1.1905 -0.1796 -4.4960 C.2 1 noname 0.0255 17 N4 0.1893 3.1267 -5.2595 N.3 1 noname -0.0926 18 C11 -0.6963 1.1101 -4.2005 C.2 1 noname -0.0054 19 C12 -1.7196 -1.0282 -3.4322 C.3 1 noname 0.0993 20 C13 1.5582 3.4995 -4.9657 C.3 1 noname 0.0281 21 C14 -0.7569 4.0789 -5.7928 C.3 1 noname 0.0281 22 S2 -0.7611 -2.5493 -3.3453 S 1 noname 0.0460 23 C15 2.0894 4.7041 -5.8513 C.3 1 noname 0.0599 24 C16 -0.1636 4.7249 -7.0801 C.3 1 noname 0.0599 25 O3 -1.1843 -3.3692 -2.0505 O.2 1 noname -0.1914 26 O4 -1.0395 -3.4260 -4.6422 O.2 1 noname -0.1914 27 C17 0.9917 -2.1496 -3.2561 C.3 1 noname 0.0463 28 O5 1.2735 5.0470 -7.0326 O.3 1 noname -0.3786 29 H1 -1.4455 -1.5539 -12.7022 H 1 noname 0.1502 30 H2 1.8394 -1.9500 -10.3457 H 1 noname 0.0440 31 H3 3.0722 -2.2907 -11.5837 H 1 noname 0.0440 32 H4 2.2187 -0.7287 -11.5837 H 1 noname 0.0440 33 H5 -1.4857 -3.1440 -10.0950 H 1 noname 0.0639 34 H6 0.2143 0.6848 -11.4363 H 1 noname 0.0639 35 H7 -1.5102 -2.3078 -7.7270 H 1 noname 0.0630 36 H8 0.1905 1.5178 -9.0764 H 1 noname 0.0630 37 H9 -0.7033 1.5122 -3.1874 H 1 noname 0.0675 38 H10 -1.5575 -0.4296 -2.5359 H 1 noname 0.0530 39 H11 -2.7341 -1.2416 -3.7690 H 1 noname 0.0530 40 H12 1.5256 3.8405 -3.9309 H 1 noname 0.0459 41 H13 2.1381 2.6153 -5.2301 H 1 noname 0.0459 42 H14 -1.6303 3.4930 -6.0793 H 1 noname 0.0459 43 H15 -0.8472 4.8564 -5.0342 H 1 noname 0.0459 44 H16 2.0390 5.5982 -5.2298 H 1 noname 0.0580 45 H17 3.0427 4.3875 -6.2745 H 1 noname 0.0580 46 H18 -0.2454 3.9764 -7.8682 H 1 noname 0.0580 47 H19 -0.6523 5.6925 -7.1946 H 1 noname 0.0580 48 H20 1.2959 -2.0803 -2.2117 H 1 noname 0.0426 49 H21 1.5682 -2.9310 -3.7513 H 1 noname 0.0426 50 H22 1.1725 -1.1956 -3.7513 H 1 noname 0.0426 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 22 26 2 28 22 27 1 29 23 28 1 30 24 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 27 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1