@MOLECULE 71587252 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 1.8283 -4.3270 0.5635 S 1 noname -0.0436 2 S2 -4.5998 0.2828 0.7671 S 1 noname -0.0436 3 S3 1.7541 7.1884 0.5735 S 1 noname -0.0793 4 O1 3.4014 0.6823 -0.6372 O.2 1 noname -0.2703 5 O2 -0.4404 3.3559 -0.7780 O.2 1 noname -0.2696 6 O3 3.4769 -4.1727 0.9018 O.3 1 noname -0.1479 7 O4 -5.0160 1.9184 0.6792 O.3 1 noname -0.1485 8 O5 1.6401 -5.0887 -0.8194 O.2 1 noname -0.1676 9 O6 1.1242 -5.1543 1.7244 O.2 1 noname -0.1676 10 O7 -5.0051 -0.2913 2.1934 O.2 1 noname -0.1685 11 O8 -5.3710 -0.5220 -0.3668 O.2 1 noname -0.1685 12 O9 0.3134 7.0346 1.2285 O.2 1 noname -0.2032 13 O10 2.6517 8.1342 1.4834 O.2 1 noname -0.2032 14 N1 1.5762 2.1776 -0.1779 N.3 1 noname -0.0746 15 N2 -1.0360 -3.6615 0.9601 N.3 1 noname -0.1286 16 C1 -0.0833 -0.1635 0.1974 C.2 1 noname 0.0901 17 C2 -0.8876 -1.3198 0.5357 C.2 1 noname 0.0241 18 C3 1.3360 -0.3308 0.0418 C.2 1 noname 0.0119 19 C4 -0.7075 1.1054 -0.0111 C.2 1 noname 0.0500 20 C5 -0.2824 -2.5959 0.6563 C.2 1 noname 0.0841 21 C6 1.1117 -2.7559 0.4587 C.2 1 noname 0.0310 22 C7 2.2100 0.8284 -0.2885 C.2 1 noname 0.1083 23 C8 0.0900 2.3043 -0.3593 C.2 1 noname 0.1151 24 C9 1.9217 -1.6182 0.1733 C.2 1 noname 0.0748 25 C10 -2.2817 -1.1598 0.7141 C.2 1 noname 0.0645 26 C11 -2.1076 1.2375 0.1764 C.2 1 noname 0.0777 27 C12 -2.8938 0.1089 0.5390 C.2 1 noname 0.0506 28 C13 2.3234 3.2596 0.0797 C.2 1 noname 0.0095 29 C14 1.7244 4.5099 0.1807 C.2 1 noname 0.0461 30 C15 3.6975 3.1318 0.2459 C.2 1 noname 0.0073 31 C16 2.4996 5.6323 0.4479 C.2 1 noname 0.0253 32 C17 4.4726 4.2543 0.5132 C.2 1 noname -0.0264 33 C18 3.8737 5.5045 0.6141 C.2 1 noname 0.0191 34 C19 1.6021 7.8708 -0.9761 C.2 1 noname 0.0792 35 C20 2.6779 8.3309 -1.6085 C.2 1 noname -0.0210 36 H1 2.9296 -1.7293 0.0626 H 1 noname 0.0648 37 H2 -2.8532 -1.9646 0.9712 H 1 noname 0.0646 38 H3 -2.5527 2.1466 0.0506 H 1 noname 0.0648 39 H4 0.7161 4.6037 0.0587 H 1 noname 0.0656 40 H5 -0.6467 -4.4565 0.5635 H 1 noname 0.1243 41 H6 -1.9326 -3.5330 0.6131 H 1 noname 0.1243 42 H7 4.1370 2.2144 0.1719 H 1 noname 0.0639 43 H8 5.4810 4.1605 0.6351 H 1 noname 0.0623 44 H9 4.4424 6.3282 0.8102 H 1 noname 0.0639 45 H10 3.8759 -5.0629 0.9956 H 1 noname 0.2388 46 H11 -5.9918 2.0084 0.6940 H 1 noname 0.2388 47 H12 0.7129 7.9256 -1.4078 H 1 noname 0.0779 48 H13 2.5894 8.7282 -2.5109 H 1 noname 0.0547 49 H14 3.5671 8.2760 -1.1768 H 1 noname 0.0547 @BOND 1 1 6 1 2 1 8 2 3 1 9 2 4 1 21 1 5 2 7 1 6 2 10 2 7 2 11 2 8 2 27 1 9 3 12 2 10 3 13 2 11 3 31 1 12 3 34 1 13 4 22 2 14 5 23 2 15 6 45 1 16 7 46 1 17 14 22 1 18 14 23 1 19 14 28 1 20 15 20 1 21 15 40 1 22 15 41 1 23 16 17 2 24 16 18 1 25 16 19 1 26 17 20 1 27 17 25 1 28 18 22 1 29 18 24 2 30 19 23 1 31 19 26 2 32 20 21 2 33 21 24 1 34 24 36 1 35 25 27 2 36 25 37 1 37 26 27 1 38 26 38 1 39 28 29 2 40 28 30 1 41 29 31 1 42 29 39 1 43 30 32 2 44 30 42 1 45 31 33 2 46 32 33 1 47 32 43 1 48 33 44 1 49 34 35 2 50 34 47 1 51 35 48 1 52 35 49 1 @SUBSTRUCTURE 1 noname 1