@MOLECULE 91693753 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8652 -1.2940 -0.0164 O.2 1 noname -0.2921 2 N1 1.4204 -2.8276 0.2835 N.3 1 noname -0.3104 3 C1 -0.0308 -2.5852 0.1659 C.3 1 noname 0.0678 4 C2 0.0229 0.0689 0.0792 C.2 1 noname -0.0196 5 C3 -0.6230 -1.2234 0.0748 C.2 1 noname 0.1000 6 C4 2.0865 1.4973 0.1859 C.2 1 noname -0.0439 7 C5 1.4336 0.2445 0.1795 C.2 1 noname -0.0217 8 C6 -0.7710 -3.3927 1.2340 C.3 1 noname -0.0423 9 C7 3.5597 1.6083 0.2931 C.3 1 noname 0.0049 10 C8 -0.7541 1.2643 -0.0202 C.2 1 noname -0.0259 11 C9 1.2670 2.6487 0.0848 C.2 1 noname -0.0438 12 C10 -0.1325 2.5348 -0.0167 C.2 1 noname -0.0494 13 C11 3.9586 1.6956 1.7676 C.3 1 noname -0.0613 14 C12 1.6701 -4.2665 0.3515 C.3 1 noname -0.0157 15 H1 -0.3645 -3.0871 -0.7423 H 1 noname 0.0547 16 H2 2.0362 -0.5642 0.2526 H 1 noname 0.0633 17 H3 -1.8427 -3.2137 1.1471 H 1 noname 0.0251 18 H4 -0.5674 -4.4542 1.0930 H 1 noname 0.0251 19 H5 -0.4303 -3.0856 2.2228 H 1 noname 0.0251 20 H6 3.8954 2.5050 -0.2279 H 1 noname 0.0313 21 H7 4.0239 0.7310 -0.1576 H 1 noname 0.0313 22 H8 1.8981 -2.4370 -0.5311 H 1 noname 0.1226 23 H9 -1.7956 1.2322 -0.0975 H 1 noname 0.0630 24 H10 1.6891 3.5941 0.0843 H 1 noname 0.0625 25 H11 -0.7181 3.3845 -0.0899 H 1 noname 0.0622 26 H12 5.0427 1.7773 1.8464 H 1 noname 0.0234 27 H13 3.4944 2.5729 2.2182 H 1 noname 0.0234 28 H14 3.6229 0.7989 2.2885 H 1 noname 0.0234 29 H15 2.7418 -4.4456 0.4384 H 1 noname 0.0391 30 H16 1.1606 -4.6831 1.2204 H 1 noname 0.0391 31 H17 1.2942 -4.7437 -0.5535 H 1 noname 0.0391 @BOND 1 1 5 2 2 2 3 1 3 2 14 1 4 2 22 1 5 3 5 1 6 3 8 1 7 3 15 1 8 4 5 1 9 4 7 1 10 4 10 2 11 6 7 2 12 6 9 1 13 6 11 1 14 7 16 1 15 8 17 1 16 8 18 1 17 8 19 1 18 9 13 1 19 9 20 1 20 9 21 1 21 10 12 1 22 10 23 1 23 11 12 2 24 11 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1