@MOLECULE 91864485 51 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.2443 8.5849 3.2477 S 1 noname 0.0198 2 O1 0.1488 2.4006 3.7568 O.3 1 noname -0.3412 3 O2 1.0247 0.4253 4.7932 O.3 1 noname -0.2274 4 O3 1.1667 3.2307 1.2317 O.3 1 noname -0.3874 5 O4 0.2120 5.7372 0.8869 O.3 1 noname -0.3877 6 O5 -1.4816 0.2383 6.2859 O.3 1 noname -0.3846 7 O6 -2.2369 0.4615 2.7693 O.3 1 noname -0.3859 8 O7 1.8818 7.1446 2.4413 O.3 1 noname -0.1054 9 O8 0.6344 5.6644 6.2839 O.2 1 noname -0.2986 10 O9 5.3034 4.5323 4.6058 O.2 1 noname -0.2972 11 O10 3.0870 -0.2499 2.9767 O.3 1 noname -0.2091 12 O11 2.0320 -2.1819 2.7618 O.2 1 noname -0.2457 13 O12 3.4954 8.3133 4.3509 O.3 1 noname -0.1169 14 O13 2.6980 9.6837 2.1918 O.2 1 noname -0.1289 15 O14 0.9547 9.0966 4.0242 O.2 1 noname -0.1289 16 N1 2.9781 4.7140 5.0387 N.3 1 noname -0.0724 17 C1 1.3827 3.1741 3.6690 C.3 1 noname 0.1118 18 C2 1.3889 4.0772 2.3648 C.3 1 noname 0.1105 19 C3 1.6959 3.9327 5.0206 C.3 1 noname 0.0986 20 C4 0.0280 1.4710 4.8711 C.3 1 noname 0.1927 21 C5 0.3625 5.2782 2.2469 C.3 1 noname 0.1078 22 C6 -1.3801 0.8638 5.0006 C.3 1 noname 0.1348 23 C7 -1.6026 -0.1833 3.8805 C.3 1 noname 0.1061 24 C8 0.6920 6.5872 2.9798 C.3 1 noname 0.1009 25 C9 -0.3954 -0.8228 3.3819 C.2 1 noname 0.0429 26 C10 0.5246 4.7044 5.5023 C.2 1 noname 0.1369 27 C11 0.8552 -0.4783 3.8031 C.2 1 noname 0.0720 28 C12 4.2896 4.0214 5.1288 C.2 1 noname 0.0391 29 C13 1.9828 -1.0068 3.1908 C.2 1 noname 0.1212 30 C14 4.3940 2.7441 5.8282 C.3 1 noname 0.0095 31 H1 2.1699 2.4227 3.4802 H 1 noname 0.0654 32 H2 2.4197 4.4345 2.2199 H 1 noname 0.0656 33 H3 1.8155 3.1988 5.8188 H 1 noname 0.0576 34 H4 0.1273 1.9860 5.8180 H 1 noname 0.0956 35 H5 -0.6124 4.9579 2.6248 H 1 noname 0.0653 36 H6 -2.1220 1.6695 4.9503 H 1 noname 0.0685 37 H7 -2.2618 -0.9694 4.2649 H 1 noname 0.0676 38 H8 -0.1297 7.2919 2.8519 H 1 noname 0.0615 39 H9 0.8341 6.3835 4.0411 H 1 noname 0.0615 40 H10 3.0280 5.4318 4.3142 H 1 noname 0.1318 41 H11 -0.5079 -1.4950 2.6631 H 1 noname 0.0633 42 H12 -0.4263 4.5365 5.1401 H 1 noname 0.1060 43 H13 1.8796 2.5603 1.1800 H 1 noname 0.2106 44 H14 -0.1156 5.0016 0.3283 H 1 noname 0.2106 45 H15 -2.3732 -0.1554 6.3881 H 1 noname 0.2108 46 H16 -3.0981 0.8321 3.0547 H 1 noname 0.2110 47 H17 4.7475 1.9791 5.1369 H 1 noname 0.0324 48 H18 3.4151 2.4603 6.2145 H 1 noname 0.0324 49 H19 5.0974 2.8392 6.6554 H 1 noname 0.0324 50 H20 3.8542 -0.6379 2.4938 H 1 noname 0.2217 51 H21 4.3298 8.1477 3.8643 H 1 noname 0.2408 @BOND 1 1 8 1 2 1 13 1 3 1 14 2 4 1 15 2 5 17 2 1 6 20 2 1 7 3 20 1 8 3 27 1 9 18 4 1 10 4 43 1 11 21 5 1 12 5 44 1 13 22 6 1 14 6 45 1 15 23 7 1 16 7 46 1 17 8 24 1 18 9 26 2 19 10 28 2 20 11 29 1 21 11 50 1 22 12 29 2 23 13 51 1 24 19 16 1 25 16 28 1 26 16 40 1 27 17 18 1 28 17 19 1 29 17 31 1 30 18 21 1 31 18 32 1 32 19 26 1 33 19 33 1 34 20 22 1 35 20 34 1 36 21 24 1 37 21 35 1 38 22 23 1 39 22 36 1 40 23 25 1 41 23 37 1 42 24 38 1 43 24 39 1 44 25 27 2 45 25 41 1 46 26 42 1 47 27 29 1 48 28 30 1 49 30 47 1 50 30 48 1 51 30 49 1 @SUBSTRUCTURE 1 noname 1