@MOLECULE 72941676 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0683 -0.0115 0.5114 O.2 1 noname -0.2834 2 O2 -0.0791 -1.3697 -2.6358 O.2 1 noname -0.2479 3 N1 -2.1370 -2.1951 0.6241 N.3 1 noname 0.0466 4 N2 -0.4064 -2.7950 -0.8068 N.2 1 noname -0.1513 5 N3 -1.2224 -4.2809 0.6404 N.3 1 noname -0.1222 6 C1 -0.8112 -0.3617 -0.4770 C.3 1 noname 0.1496 7 C2 -1.3299 0.7825 -1.3898 C.3 1 noname -0.0288 8 C3 0.3361 -0.0095 0.4812 C.2 1 noname -0.0445 9 C4 -2.1270 -0.7952 0.2620 C.2 1 noname 0.0837 10 C5 -0.3921 -1.5369 -1.4372 C.2 1 noname 0.1791 11 C6 -2.4643 0.2568 -2.2718 C.3 1 noname -0.0635 12 C7 0.6413 -0.9094 1.5852 C.2 1 noname -0.0505 13 C8 1.1861 1.1520 0.3247 C.2 1 noname -0.0505 14 C9 -1.2432 -3.0732 0.1333 C.2 1 noname -0.0682 15 C10 1.7226 -0.6910 2.4711 C.2 1 noname -0.0588 16 C11 2.2894 1.4068 1.2042 C.2 1 noname -0.0588 17 C12 2.5277 0.4663 2.2550 C.2 1 noname -0.0612 18 H1 -1.6995 1.6009 -0.7720 H 1 noname 0.0283 19 H2 -0.5163 1.1417 -2.0200 H 1 noname 0.0283 20 H3 -2.8284 1.0599 -2.9125 H 1 noname 0.0231 21 H4 -3.2779 -0.1024 -1.6416 H 1 noname 0.0231 22 H5 -2.0947 -0.5616 -2.8896 H 1 noname 0.0231 23 H6 0.0518 -1.7299 1.7252 H 1 noname 0.0626 24 H7 0.9945 1.8078 -0.4327 H 1 noname 0.0626 25 H8 -2.8126 -2.5128 1.2434 H 1 noname 0.1397 26 H9 1.9190 -1.3370 3.2357 H 1 noname 0.0622 27 H10 2.8822 2.2283 1.0849 H 1 noname 0.0622 28 H11 3.3146 0.6317 2.8826 H 1 noname 0.0622 29 H12 -1.8981 -4.3526 1.3326 H 1 noname 0.1268 30 H13 -1.4055 -4.9282 -0.0585 H 1 noname 0.1268 @BOND 1 1 9 2 2 2 10 2 3 3 9 1 4 3 14 1 5 3 25 1 6 4 10 1 7 4 14 2 8 5 14 1 9 5 29 1 10 5 30 1 11 6 7 1 12 6 8 1 13 6 9 1 14 6 10 1 15 7 11 1 16 7 18 1 17 7 19 1 18 8 12 2 19 8 13 1 20 11 20 1 21 11 21 1 22 11 22 1 23 12 15 1 24 12 23 1 25 13 16 2 26 13 24 1 27 15 17 2 28 15 26 1 29 16 17 1 30 16 27 1 31 17 28 1 @SUBSTRUCTURE 1 noname 1