@MOLECULE 112500533 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9889 1.7741 -0.7162 O.3 1 noname -0.2755 2 N1 0.2021 -5.1706 -3.2968 N.3 1 noname -0.3169 3 C1 -1.3619 -3.3116 -3.0368 C.3 1 noname 0.0126 4 C2 0.0403 -3.8364 -2.7215 C.3 1 noname 0.0077 5 C3 -1.5234 -1.9792 -2.4622 C.2 1 noname -0.0680 6 C4 -2.1353 -0.5258 -0.6165 C.2 1 noname -0.0267 7 C5 -2.6156 -0.1314 0.6907 C.3 1 noname 0.0314 8 C6 -2.0281 -1.8469 -1.1308 C.2 1 noname -0.0546 9 C7 -1.7967 0.6095 -1.3824 C.2 1 noname -0.0097 10 C8 -2.1351 1.3330 0.6512 C.3 1 noname 0.0575 11 C9 -1.1732 -0.8310 -3.2436 C.2 1 noname -0.0594 12 C10 -1.3229 0.4930 -2.7230 C.2 1 noname -0.0325 13 C11 0.2287 -3.9087 -1.2049 C.3 1 noname -0.0494 14 C12 0.0221 -5.1016 -4.7461 C.3 1 noname -0.0161 15 H1 -2.1060 -3.9840 -2.6099 H 1 noname 0.0332 16 H2 -1.4961 -3.2601 -4.1173 H 1 noname 0.0332 17 H3 0.7844 -3.1640 -3.1484 H 1 noname 0.0465 18 H4 -3.7052 -0.1562 0.7001 H 1 noname 0.0340 19 H5 -2.2504 -0.7450 1.5143 H 1 noname 0.0340 20 H6 -2.2978 -2.6602 -0.5774 H 1 noname 0.0629 21 H7 -2.8598 1.9671 1.1619 H 1 noname 0.0575 22 H8 -1.1488 1.3670 1.1138 H 1 noname 0.0575 23 H9 -0.8105 -0.9597 -4.1882 H 1 noname 0.0626 24 H10 -1.1013 1.3154 -3.2841 H 1 noname 0.0650 25 H11 0.1081 -2.9139 -0.7759 H 1 noname 0.0246 26 H12 -0.5154 -4.5811 -0.7779 H 1 noname 0.0246 27 H13 1.2277 -4.2825 -0.9802 H 1 noname 0.0246 28 H14 1.1387 -5.5212 -3.0862 H 1 noname 0.1221 29 H15 0.1427 -6.0963 -5.1750 H 1 noname 0.0391 30 H16 -0.9768 -4.7277 -4.9707 H 1 noname 0.0391 31 H17 0.7662 -4.4291 -5.1730 H 1 noname 0.0391 @BOND 1 1 9 1 2 1 10 1 3 2 4 1 4 2 14 1 5 2 28 1 6 3 4 1 7 3 5 1 8 3 15 1 9 3 16 1 10 4 13 1 11 4 17 1 12 5 8 2 13 5 11 1 14 6 7 1 15 6 8 1 16 6 9 2 17 7 10 1 18 7 18 1 19 7 19 1 20 8 20 1 21 9 12 1 22 10 21 1 23 10 22 1 24 11 12 2 25 11 23 1 26 12 24 1 27 13 25 1 28 13 26 1 29 13 27 1 30 14 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 noname 1