@MOLECULE 71422850 30 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9333 -1.3119 -0.0162 O.2 1 noname -0.2921 2 O2 1.7432 3.9016 0.2652 O.3 1 noname -0.2654 3 O3 3.3111 1.6092 0.1628 O.3 1 noname -0.2749 4 N1 1.3893 -2.7641 -0.0655 N.3 1 noname -0.3104 5 C1 -0.0668 -2.5765 -0.0660 C.3 1 noname 0.0678 6 C2 -0.6861 -1.2283 -0.0038 C.2 1 noname 0.0993 7 C3 -0.0594 0.0732 0.0646 C.2 1 noname -0.0216 8 C4 -0.6974 -3.4770 0.9980 C.3 1 noname -0.0423 9 C5 1.3517 0.2671 0.0835 C.2 1 noname 0.0192 10 C6 -0.8631 1.2595 0.1176 C.2 1 noname -0.0193 11 C7 1.9586 1.5293 0.1498 C.2 1 noname 0.0370 12 C8 1.1357 2.6755 0.2008 C.2 1 noname 0.0428 13 C9 -0.2696 2.5439 0.1849 C.2 1 noname -0.0093 14 C10 1.6967 -4.1918 -0.1338 C.3 1 noname -0.0157 15 C11 1.9620 4.3911 -1.0496 C.3 1 noname 0.0424 16 H1 -0.4549 -3.0215 -0.9822 H 1 noname 0.0547 17 H2 -1.7785 -3.3377 0.9976 H 1 noname 0.0251 18 H3 -0.4653 -4.5187 0.7764 H 1 noname 0.0251 19 H4 -0.2978 -3.2163 1.9780 H 1 noname 0.0251 20 H5 1.7943 -2.2894 -0.8749 H 1 noname 0.1226 21 H6 2.0078 -0.5041 0.0499 H 1 noname 0.0658 22 H7 -1.9070 1.2121 0.1083 H 1 noname 0.0631 23 H8 -0.8716 3.3850 0.2223 H 1 noname 0.0651 24 H9 2.7777 -4.3312 -0.1335 H 1 noname 0.0391 25 H10 1.2648 -4.6982 0.7294 H 1 noname 0.0391 26 H11 1.2767 -4.6106 -1.0484 H 1 noname 0.0391 27 H12 3.6921 0.7073 0.1209 H 1 noname 0.2183 28 H13 2.4454 5.3667 -0.9983 H 1 noname 0.0535 29 H14 1.0067 4.4857 -1.5658 H 1 noname 0.0535 30 H15 2.6020 3.6967 -1.5940 H 1 noname 0.0535 @BOND 1 1 6 2 2 2 12 1 3 2 15 1 4 3 11 1 5 3 27 1 6 4 5 1 7 4 14 1 8 4 20 1 9 5 6 1 10 5 8 1 11 5 16 1 12 6 7 1 13 7 9 2 14 7 10 1 15 8 17 1 16 8 18 1 17 8 19 1 18 9 11 1 19 9 21 1 20 10 13 2 21 10 22 1 22 11 12 2 23 12 13 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 28 1 29 15 29 1 30 15 30 1 @SUBSTRUCTURE 1 noname 1