@MOLECULE 112500396 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5699 3.3889 -0.5757 S 1 noname -0.0304 2 S2 7.4086 6.6373 0.3234 S 1 noname -0.1229 3 O1 3.3847 1.8579 2.2185 O.3 1 noname -0.2683 4 O2 -2.1601 2.8790 -0.8353 O.3 1 noname -0.1468 5 O3 -0.5644 4.9309 -0.1879 O.2 1 noname -0.1660 6 O4 0.2791 3.1730 -1.9025 O.2 1 noname -0.1660 7 O5 7.7151 5.9896 1.7428 O.2 1 noname -0.1997 8 O6 8.6332 6.3723 -0.6556 O.2 1 noname -0.1997 9 O7 2.5597 4.2276 -1.9173 O.3 1 noname -0.2698 10 N1 -1.1418 -1.4001 5.1369 N.3 1 noname -0.0265 11 N2 2.2531 3.2904 0.2051 N.2 1 noname -0.1383 12 N3 3.2626 3.7920 0.6716 N.2 1 noname -0.1542 13 N4 7.1741 8.3436 0.5058 N.3 1 noname -0.0107 14 C1 -0.1180 0.9223 2.5412 C.2 1 noname -0.0094 15 C2 1.2496 0.9882 2.7808 C.2 1 noname -0.0008 16 C3 0.1280 2.4680 0.7118 C.2 1 noname 0.0843 17 C4 -0.6788 1.6623 1.5067 C.2 1 noname 0.0348 18 C5 -0.9248 0.1166 3.3361 C.2 1 noname -0.0407 19 C6 2.0564 1.7939 1.9859 C.2 1 noname 0.0766 20 C7 -0.3640 -0.6233 4.3706 C.2 1 noname -0.0262 21 C8 1.4957 2.5339 0.9514 C.2 1 noname 0.1087 22 C9 1.8104 0.2483 3.8152 C.2 1 noname -0.0301 23 C10 1.0036 -0.5575 4.6101 C.2 1 noname -0.0515 24 C11 -1.2158 -2.6258 4.6004 C.2 1 noname -0.0326 25 C12 5.9771 5.9259 -0.3381 C.2 1 noname 0.0206 26 C13 4.0201 4.5485 -0.0747 C.2 1 noname 0.0583 27 C14 5.1703 5.1201 0.4568 C.2 1 noname 0.0719 28 C15 -1.9718 -3.6124 5.2227 C.2 1 noname -0.0611 29 C16 -0.5366 -2.9107 3.4216 C.2 1 noname -0.0611 30 C17 5.6338 6.1600 -1.6646 C.2 1 noname 0.0307 31 C18 3.6768 4.7827 -1.4011 C.2 1 noname 0.0758 32 C19 4.4836 5.5885 -2.1961 C.2 1 noname 0.0081 33 C20 -2.0486 -4.8838 4.6663 C.2 1 noname -0.0637 34 C21 -0.6134 -4.1821 2.8651 C.2 1 noname -0.0637 35 C22 -1.3693 -5.1687 3.4874 C.2 1 noname -0.0856 36 H1 -1.6824 1.6139 1.3309 H 1 noname 0.0647 37 H2 -1.9284 0.0683 3.1603 H 1 noname 0.0645 38 H3 2.8140 0.2966 3.9910 H 1 noname 0.0630 39 H4 1.4151 -1.1005 5.3693 H 1 noname 0.0639 40 H5 -2.0309 -1.0159 5.1893 H 1 noname 0.1342 41 H6 5.4223 4.9483 1.4301 H 1 noname 0.0663 42 H7 -2.4702 -3.4033 6.0878 H 1 noname 0.0639 43 H8 0.0182 -2.1867 2.9650 H 1 noname 0.0639 44 H9 6.2258 6.7513 -2.2479 H 1 noname 0.0640 45 H10 4.2316 5.7603 -3.1694 H 1 noname 0.0651 46 H11 -2.6033 -5.6077 5.1229 H 1 noname 0.0623 47 H12 -0.1149 -4.3911 2.0001 H 1 noname 0.0623 48 H13 -1.4257 -6.1016 3.0791 H 1 noname 0.0622 49 H14 6.1735 8.5471 0.5504 H 1 noname 0.1404 50 H15 7.6246 8.6592 1.3672 H 1 noname 0.1404 51 H16 3.7762 0.9645 2.1243 H 1 noname 0.2183 52 H17 -2.1551 2.0281 -1.3213 H 1 noname 0.2388 53 H18 2.4673 4.4923 -2.8564 H 1 noname 0.2182 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 16 1 5 2 7 2 6 2 8 2 7 2 13 1 8 2 25 1 9 3 19 1 10 3 51 1 11 4 52 1 12 9 31 1 13 9 53 1 14 10 20 1 15 10 24 1 16 10 40 1 17 11 12 2 18 11 21 1 19 12 26 1 20 13 49 1 21 13 50 1 22 14 15 1 23 14 17 2 24 14 18 1 25 15 19 2 26 15 22 1 27 16 17 1 28 16 21 2 29 17 36 1 30 18 20 2 31 18 37 1 32 19 21 1 33 20 23 1 34 22 23 2 35 22 38 1 36 23 39 1 37 24 28 2 38 24 29 1 39 25 27 2 40 25 30 1 41 26 27 1 42 26 31 2 43 27 41 1 44 28 33 1 45 28 42 1 46 29 34 2 47 29 43 1 48 30 32 2 49 30 44 1 50 31 32 1 51 32 45 1 52 33 35 2 53 33 46 1 54 34 35 1 55 34 47 1 56 35 48 1 @SUBSTRUCTURE 1 noname 1