@MOLECULE 82100735 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6814 -1.0014 0.6167 O.2 1 noname -0.2924 2 O2 -0.3961 1.0210 -5.3009 O.3 1 noname -0.2752 3 N1 1.2709 -2.9383 -0.2114 N.3 1 noname -0.3076 4 C1 0.1102 -2.3689 0.4867 C.3 1 noname 0.0680 5 C2 -0.7573 -1.3455 -0.1509 C.2 1 noname 0.0971 6 C3 -0.7582 -3.5008 1.0395 C.3 1 noname -0.0423 7 C4 1.9306 -3.9135 0.6553 C.3 1 noname -0.0070 8 C5 -0.6597 -0.7469 -1.4631 C.2 1 noname -0.0299 9 C6 0.3595 -1.0786 -2.4027 C.2 1 noname -0.0067 10 C7 -1.6179 0.2362 -1.8818 C.2 1 noname -0.0067 11 C8 3.1393 -4.5065 -0.0716 C.3 1 noname -0.0527 12 C9 0.4486 -0.4941 -3.6744 C.2 1 noname -0.0172 13 C10 -1.5397 0.8349 -3.1642 C.2 1 noname -0.0172 14 C11 -0.5091 0.4685 -4.0540 C.2 1 noname 0.0200 15 C12 0.4193 2.1815 -5.2322 C.3 1 noname 0.0423 16 H1 0.4706 -1.9033 1.4040 H 1 noname 0.0547 17 H2 1.9278 -2.1912 -0.4455 H 1 noname 0.1229 18 H3 -1.6193 -3.0784 1.5574 H 1 noname 0.0251 19 H4 -1.1010 -4.1301 0.2182 H 1 noname 0.0251 20 H5 -0.1730 -4.1003 1.7368 H 1 noname 0.0251 21 H6 1.2300 -4.7103 0.9050 H 1 noname 0.0425 22 H7 2.2621 -3.4214 1.5697 H 1 noname 0.0425 23 H8 1.0876 -1.7585 -2.2148 H 1 noname 0.0631 24 H9 -2.3974 0.5385 -1.2576 H 1 noname 0.0631 25 H10 3.6312 -5.2335 0.5745 H 1 noname 0.0243 26 H11 2.8079 -4.9986 -0.9860 H 1 noname 0.0243 27 H12 3.8399 -3.7097 -0.3213 H 1 noname 0.0243 28 H13 1.1992 -0.7656 -4.3135 H 1 noname 0.0650 29 H14 -2.2426 1.5415 -3.4431 H 1 noname 0.0650 30 H15 0.5093 2.6216 -6.2254 H 1 noname 0.0535 31 H16 -0.0342 2.9045 -4.5542 H 1 noname 0.0535 32 H17 1.4086 1.9093 -4.8644 H 1 noname 0.0535 @BOND 1 1 5 2 2 2 14 1 3 2 15 1 4 3 4 1 5 3 7 1 6 3 17 1 7 4 5 1 8 4 6 1 9 4 16 1 10 5 8 1 11 6 18 1 12 6 19 1 13 6 20 1 14 7 11 1 15 7 21 1 16 7 22 1 17 8 9 2 18 8 10 1 19 9 12 1 20 9 23 1 21 10 13 2 22 10 24 1 23 11 25 1 24 11 26 1 25 11 27 1 26 12 14 2 27 12 28 1 28 13 14 1 29 13 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @SUBSTRUCTURE 1 noname 1