@MOLECULE 91693752 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7674 -1.1729 0.4037 O.2 1 noname -0.2920 2 N1 1.2908 -2.9828 0.0263 N.3 1 noname -0.3104 3 C1 -0.0103 -2.4408 0.4049 C.3 1 noname 0.0678 4 C2 -0.3896 -0.3686 -1.3148 C.2 1 noname -0.0243 5 C3 0.7721 -0.3055 -2.1757 C.2 1 noname -0.0145 6 C4 -0.6864 -1.2903 -0.2291 C.2 1 noname 0.0996 7 C5 1.9552 -1.1885 -2.1470 C.3 1 noname 0.0125 8 C6 -1.0090 -3.5868 0.5789 C.3 1 noname -0.0423 9 C7 -1.4005 0.6188 -1.5621 C.2 1 noname -0.0196 10 C8 0.8843 0.6792 -3.1945 C.2 1 noname -0.0532 11 C9 1.7206 -2.3857 -3.0703 C.3 1 noname -0.0613 12 C10 -1.2725 1.5819 -2.5711 C.2 1 noname -0.0575 13 C11 -0.1350 1.6071 -3.3790 C.2 1 noname -0.0417 14 C12 1.6153 -4.1182 0.8882 C.3 1 noname -0.0157 15 H1 0.0962 -2.1235 1.4422 H 1 noname 0.0547 16 H2 2.1204 -1.5416 -1.1291 H 1 noname 0.0313 17 H3 2.8304 -0.6342 -2.4858 H 1 noname 0.0313 18 H4 -1.9808 -3.1820 0.8617 H 1 noname 0.0251 19 H5 -1.1022 -4.1332 -0.3596 H 1 noname 0.0251 20 H6 -0.6556 -4.2615 1.3587 H 1 noname 0.0251 21 H7 1.2609 -3.2918 -0.9474 H 1 noname 0.1226 22 H8 -2.2633 0.6714 -1.0178 H 1 noname 0.0630 23 H9 1.7038 0.7531 -3.8299 H 1 noname 0.0625 24 H10 2.5940 -3.0375 -3.0491 H 1 noname 0.0234 25 H11 0.8454 -2.9399 -2.7314 H 1 noname 0.0234 26 H12 1.5554 -2.0326 -4.0882 H 1 noname 0.0234 27 H13 -1.9871 2.2725 -2.7388 H 1 noname 0.0622 28 H14 -0.0531 2.3019 -4.0997 H 1 noname 0.0622 29 H15 2.5871 -4.5230 0.6055 H 1 noname 0.0391 30 H16 0.8535 -4.8896 0.7751 H 1 noname 0.0391 31 H17 1.6472 -3.7887 1.9267 H 1 noname 0.0391 @BOND 1 1 6 2 2 2 3 1 3 2 14 1 4 2 21 1 5 3 6 1 6 3 8 1 7 3 15 1 8 4 5 1 9 4 6 1 10 4 9 2 11 5 7 1 12 5 10 2 13 7 11 1 14 7 16 1 15 7 17 1 16 8 18 1 17 8 19 1 18 8 20 1 19 9 12 1 20 9 22 1 21 10 13 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 13 2 27 12 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1