@MOLECULE 119057990 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 3.3372 0.3812 -0.6619 O.3 1 noname -0.2087 2 O2 1.7129 0.9057 -2.1313 O.2 1 noname -0.2533 3 O3 -2.6716 4.6812 0.0295 O.3 1 noname -0.3962 4 C1 1.0390 -0.2927 -0.2263 C.3 1 noname 0.0448 5 C2 -0.3104 0.4023 -0.4182 C.3 1 noname -0.0410 6 C3 -0.1900 1.8717 -0.0094 C.3 1 noname -0.0503 7 C4 0.9186 -1.7621 -0.6352 C.3 1 noname -0.0439 8 C5 -1.5395 2.5667 -0.2012 C.3 1 noname -0.0298 9 C6 2.0461 0.3623 -1.0560 C.2 1 noname 0.1406 10 C7 2.2681 -2.4571 -0.4433 C.3 1 noname -0.0646 11 C8 -1.4191 4.0362 0.2076 C.3 1 noname 0.0432 12 C9 4.1777 1.4631 -1.0351 C.3 1 noname 0.0453 13 H1 1.3344 -0.2300 0.8210 H 1 noname 0.0408 14 H2 -1.0623 -0.0867 0.2012 H 1 noname 0.0275 15 H3 -0.6058 0.3396 -1.4656 H 1 noname 0.0275 16 H4 0.1053 1.9345 1.0380 H 1 noname 0.0267 17 H5 0.5618 2.3608 -0.6288 H 1 noname 0.0267 18 H6 0.1668 -2.2512 -0.0157 H 1 noname 0.0272 19 H7 0.6233 -1.8248 -1.6825 H 1 noname 0.0272 20 H8 -2.2914 2.0777 0.4182 H 1 noname 0.0290 21 H9 -1.8348 2.5040 -1.2486 H 1 noname 0.0290 22 H10 2.1823 -3.5040 -0.7345 H 1 noname 0.0231 23 H11 2.5634 -2.3944 0.6041 H 1 noname 0.0231 24 H12 3.0200 -1.9681 -1.0627 H 1 noname 0.0231 25 H13 -1.1238 4.0989 1.2549 H 1 noname 0.0563 26 H14 -0.6672 4.5252 -0.4118 H 1 noname 0.0563 27 H15 -2.5944 5.6224 0.2914 H 1 noname 0.2100 28 H16 5.1764 1.3044 -0.6282 H 1 noname 0.0536 29 H17 3.7687 2.3936 -0.6416 H 1 noname 0.0536 30 H18 4.2334 1.5217 -2.1221 H 1 noname 0.0536 @BOND 1 1 9 1 2 1 12 1 3 2 9 2 4 3 11 1 5 3 27 1 6 4 5 1 7 4 7 1 8 4 9 1 9 4 13 1 10 5 6 1 11 5 14 1 12 5 15 1 13 6 8 1 14 6 16 1 15 6 17 1 16 7 10 1 17 7 18 1 18 7 19 1 19 8 11 1 20 8 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 28 1 28 12 29 1 29 12 30 1 @SUBSTRUCTURE 1 noname 1