@MOLECULE 71315668 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 3.3952 1.0979 -0.2047 O.2 1 noname -0.2953 2 N1 1.2841 0.2407 -0.0118 N.3 1 noname 0.0077 3 C1 -0.9291 -0.8244 0.2995 C.3 1 noname -0.0058 4 C2 -1.1084 -1.5408 -1.0932 C.3 1 noname -0.0454 5 C3 -0.3808 -1.6677 1.5062 C.3 1 noname -0.0454 6 C4 -1.1410 -3.0958 -1.0003 C.3 1 noname -0.0527 7 C5 0.5681 -2.8054 1.0505 C.3 1 noname -0.0527 8 C6 -0.0277 -3.6862 -0.0852 C.3 1 noname -0.0532 9 C7 -0.0727 0.3641 0.1948 C.2 1 noname -0.0826 10 C8 -0.6491 1.6424 0.3993 C.2 1 noname -0.0418 11 C9 0.2319 2.7553 0.3897 C.2 1 noname -0.0176 12 C10 2.1726 1.2829 -0.0219 C.2 1 noname 0.0355 13 C11 1.6373 2.5924 0.1865 C.2 1 noname 0.0310 14 C12 -0.3094 4.0960 0.5919 C.3 1 noname -0.0395 15 H1 -1.9238 -0.4681 0.5671 H 1 noname 0.0362 16 H2 -2.0225 -1.1860 -1.5693 H 1 noname 0.0273 17 H3 -0.2266 -1.2885 -1.6821 H 1 noname 0.0273 18 H4 -1.2166 -2.0924 2.0621 H 1 noname 0.0273 19 H5 0.1258 -1.0181 2.2200 H 1 noname 0.0273 20 H6 -2.1174 -3.4178 -0.6385 H 1 noname 0.0267 21 H7 -1.0664 -3.5274 -1.9985 H 1 noname 0.0267 22 H8 0.8178 -3.4344 1.9051 H 1 noname 0.0267 23 H9 1.4520 -2.3218 0.6344 H 1 noname 0.0267 24 H10 -0.3646 -4.6359 0.3303 H 1 noname 0.0266 25 H11 0.8253 -3.9190 -0.7226 H 1 noname 0.0266 26 H12 -1.6518 1.7577 0.5468 H 1 noname 0.0638 27 H13 1.6361 -0.6508 -0.1612 H 1 noname 0.1371 28 H14 2.2542 3.4048 0.1900 H 1 noname 0.0677 29 H15 -0.0889 4.7122 -0.2798 H 1 noname 0.0279 30 H16 -1.3889 4.0350 0.7299 H 1 noname 0.0279 31 H17 0.1453 4.5419 1.4764 H 1 noname 0.0279 @BOND 1 1 12 2 2 2 9 1 3 2 12 1 4 2 27 1 5 3 4 1 6 3 5 1 7 3 9 1 8 3 15 1 9 4 6 1 10 4 16 1 11 4 17 1 12 5 7 1 13 5 18 1 14 5 19 1 15 6 8 1 16 6 20 1 17 6 21 1 18 7 8 1 19 7 22 1 20 7 23 1 21 8 24 1 22 8 25 1 23 9 10 2 24 10 11 1 25 10 26 1 26 11 13 2 27 11 14 1 28 12 13 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 noname 1