@MOLECULE 91827139 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 4.3914 -0.7984 -0.9691 S 1 noname 0.0314 2 O1 3.4271 -1.5917 0.1697 O.3 1 noname -0.0862 3 O2 4.1092 -1.4542 -2.5009 O.3 1 noname -0.1148 4 O3 5.9237 -0.9838 -0.5873 O.2 1 noname -0.1259 5 O4 4.0319 0.7504 -0.9812 O.2 1 noname -0.1259 6 N1 -0.8733 0.1364 -2.0526 N.3 1 noname -0.3026 7 C1 -1.1320 -0.1837 -0.6497 C.3 1 noname 0.0315 8 C2 0.1122 -0.0896 0.1083 C.2 1 noname -0.0305 9 C3 -1.6866 -1.6058 -0.5450 C.3 1 noname -0.0453 10 C4 1.1929 -0.8971 -0.2266 C.2 1 noname 0.0056 11 C5 0.2161 0.8075 1.1650 C.2 1 noname -0.0433 12 C6 -0.3433 1.4953 -2.1527 C.3 1 noname -0.0130 13 C7 -2.1193 0.0421 -2.8117 C.3 1 noname -0.0130 14 C8 2.3775 -0.8075 0.4951 C.2 1 noname 0.0186 15 C9 1.4007 0.8971 1.8867 C.2 1 noname -0.0422 16 C10 2.4814 0.0896 1.5517 C.2 1 noname -0.0031 17 H1 -1.8586 0.5204 -0.2444 H 1 noname 0.0515 18 H2 -1.8795 -1.8445 0.5009 H 1 noname 0.0250 19 H3 -2.6156 -1.6761 -1.1109 H 1 noname 0.0250 20 H4 -0.9601 -2.3100 -0.9504 H 1 noname 0.0250 21 H5 1.1167 -1.5554 -1.0020 H 1 noname 0.0654 22 H6 -0.5769 1.4000 1.4108 H 1 noname 0.0626 23 H7 -0.1505 1.7339 -3.1986 H 1 noname 0.0394 24 H8 -1.0699 2.1994 -1.7473 H 1 noname 0.0394 25 H9 0.5856 1.5655 -1.5867 H 1 noname 0.0394 26 H10 -1.9264 0.2808 -3.8576 H 1 noname 0.0394 27 H11 -2.8459 0.7463 -2.4063 H 1 noname 0.0394 28 H12 -2.5144 -0.9710 -2.7371 H 1 noname 0.0394 29 H13 1.4769 1.5554 2.6621 H 1 noname 0.0623 30 H14 3.3507 0.1554 2.0813 H 1 noname 0.0650 31 H15 4.1169 -2.4325 -2.4439 H 1 noname 0.2408 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 2 5 2 14 1 6 3 31 1 7 7 6 1 8 6 12 1 9 6 13 1 10 7 8 1 11 7 9 1 12 7 17 1 13 8 10 2 14 8 11 1 15 9 18 1 16 9 19 1 17 9 20 1 18 10 14 1 19 10 21 1 20 11 15 2 21 11 22 1 22 12 23 1 23 12 24 1 24 12 25 1 25 13 26 1 26 13 27 1 27 13 28 1 28 14 16 2 29 15 16 1 30 15 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1