@MOLECULE 71586830 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5713 -3.9476 0.3807 O.3 1 noname -0.2361 2 O2 -2.1540 -2.4599 1.3769 O.3 1 noname -0.2435 3 O3 1.8857 -3.0634 -0.9120 O.3 1 noname -0.2629 4 N1 2.7448 1.0887 -0.5915 N.3 1 noname -0.3016 5 C1 0.3667 1.5867 0.1827 C.3 1 noname 0.0175 6 C2 1.1632 -0.8039 -0.4028 C.2 1 noname -0.0221 7 C3 0.2029 0.0973 0.1909 C.2 1 noname -0.0386 8 C4 1.6358 2.0824 -0.5705 C.3 1 noname 0.0023 9 C5 2.3596 -0.2560 -1.1071 C.3 1 noname 0.0261 10 C6 0.9871 -2.2133 -0.3713 C.2 1 noname 0.0440 11 C7 -0.9625 -0.3968 0.8322 C.2 1 noname -0.0304 12 C8 -0.1902 -2.6655 0.2632 C.2 1 noname 0.0483 13 C9 -1.1184 -1.7986 0.8382 C.2 1 noname 0.0377 14 C10 3.8553 1.6146 -1.3837 C.3 1 noname -0.0130 15 C11 -1.8193 -3.8296 1.0892 C.3 1 noname 0.1588 16 C12 2.8517 -3.4166 0.0670 C.3 1 noname 0.0424 17 H1 -0.5188 2.0472 -0.2554 H 1 noname 0.0329 18 H2 0.3854 1.8987 1.2269 H 1 noname 0.0329 19 H3 1.3697 2.3516 -1.5926 H 1 noname 0.0434 20 H4 1.9907 3.0243 -0.1522 H 1 noname 0.0434 21 H5 2.1538 -0.1903 -2.1755 H 1 noname 0.0482 22 H6 3.1922 -0.9591 -1.0820 H 1 noname 0.0482 23 H7 -1.6467 0.2248 1.2633 H 1 noname 0.0654 24 H8 4.6670 0.8873 -1.3991 H 1 noname 0.0394 25 H9 3.5173 1.8036 -2.4026 H 1 noname 0.0394 26 H10 4.2095 2.5451 -0.9400 H 1 noname 0.0394 27 H11 -2.6162 -4.2821 0.4991 H 1 noname 0.0892 28 H12 -1.7881 -4.4126 2.0096 H 1 noname 0.0892 29 H13 3.5772 -4.1030 -0.3696 H 1 noname 0.0535 30 H14 2.3559 -3.8994 0.9091 H 1 noname 0.0535 31 H15 3.3636 -2.5186 0.4129 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 15 1 3 2 13 1 4 2 15 1 5 3 10 1 6 3 16 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 7 1 11 5 8 1 12 5 17 1 13 5 18 1 14 6 7 1 15 6 9 1 16 6 10 2 17 7 11 2 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 12 1 23 11 13 1 24 11 23 1 25 12 13 2 26 14 24 1 27 14 25 1 28 14 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 16 30 1 33 16 31 1 @SUBSTRUCTURE 1 noname 1