@MOLECULE 112487930 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 2.0667 -1.2974 -0.5100 O.3 1 noname -0.3930 2 O2 4.6856 2.7195 -2.4411 O.3 1 noname -0.2189 3 O3 -5.3136 2.6621 1.4064 O.3 1 noname -0.2189 4 O4 2.4657 2.8482 -2.7990 O.2 1 noname -0.2559 5 O5 -4.9289 0.5368 0.7679 O.2 1 noname -0.2559 6 C1 -0.1027 -0.3735 -0.0141 C.3 1 noname -0.0270 7 C2 1.4017 -0.1101 -0.1043 C.3 1 noname 0.0546 8 C3 -0.8191 0.9058 0.4231 C.3 1 noname -0.0503 9 C4 1.6653 0.9969 -1.1270 C.3 1 noname -0.0177 10 C5 -2.3236 0.6424 0.5133 C.3 1 noname -0.0438 11 C6 3.1697 1.2603 -1.2172 C.3 1 noname 0.0359 12 C7 -3.0400 1.9216 0.9505 C.3 1 noname 0.0335 13 C8 3.4212 2.3167 -2.1931 C.2 1 noname 0.1348 14 C9 -4.4756 1.6703 1.0366 C.2 1 noname 0.1348 15 H1 -0.4764 -0.6838 -0.9899 H 1 noname 0.0293 16 H2 -0.2904 -1.1622 0.7145 H 1 noname 0.0293 17 H3 1.7754 0.2002 0.8715 H 1 noname 0.0600 18 H4 -0.6314 1.6944 -0.3055 H 1 noname 0.0267 19 H5 -0.4454 1.2161 1.3989 H 1 noname 0.0267 20 H6 1.1549 1.9083 -0.8155 H 1 noname 0.0298 21 H7 1.2916 0.6866 -2.1028 H 1 noname 0.0298 22 H8 -2.6973 0.3320 -0.4625 H 1 noname 0.0272 23 H9 -2.5113 -0.1463 1.2419 H 1 noname 0.0272 24 H10 3.5434 1.5707 -0.2414 H 1 noname 0.0373 25 H11 3.6801 0.3490 -1.5287 H 1 noname 0.0373 26 H12 -2.8523 2.7103 0.2219 H 1 noname 0.0372 27 H13 -2.6663 2.2320 1.9263 H 1 noname 0.0372 28 H14 1.8979 -2.0065 0.1450 H 1 noname 0.2104 29 H15 4.9258 3.0620 -3.3273 H 1 noname 0.2213 30 H16 -6.2332 2.6782 1.0681 H 1 noname 0.2213 @BOND 1 1 7 1 2 1 28 1 3 2 13 1 4 2 29 1 5 3 14 1 6 3 30 1 7 4 13 2 8 5 14 2 9 6 7 1 10 6 8 1 11 6 15 1 12 6 16 1 13 7 9 1 14 7 17 1 15 8 10 1 16 8 18 1 17 8 19 1 18 9 11 1 19 9 20 1 20 9 21 1 21 10 12 1 22 10 22 1 23 10 23 1 24 11 13 1 25 11 24 1 26 11 25 1 27 12 14 1 28 12 26 1 29 12 27 1 @SUBSTRUCTURE 1 noname 1