@MOLECULE 118796511 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9383 3.5010 -1.2154 O.3 1 noname -0.2140 2 O2 -3.3037 2.6110 0.0528 O.2 1 noname -0.2496 3 O3 3.9437 -0.5481 0.2775 O.2 1 noname -0.2965 4 N1 2.2242 0.8454 -0.0892 N.3 1 noname -0.0801 5 N2 -3.1330 5.7855 -0.9836 N.3 1 noname -0.3194 6 N3 1.3114 -3.6672 -0.9443 N.3 1 noname -0.3299 7 C1 -0.8615 2.7549 -0.9923 C.3 1 noname -0.0501 8 C2 -1.3254 4.1742 -0.6588 C.3 1 noname -0.0283 9 C3 0.5029 2.4998 -0.3487 C.3 1 noname -0.0401 10 C4 -2.6898 4.4293 -1.3023 C.3 1 noname 0.0912 11 C5 0.9668 1.0805 -0.6823 C.3 1 noname 0.0027 12 C6 -3.6588 3.4667 -0.7863 C.2 1 noname 0.1437 13 C7 2.8290 -0.3397 -0.2483 C.2 1 noname 0.0378 14 C8 2.1859 -1.3876 -1.0357 C.3 1 noname 0.0335 15 C9 1.9554 -2.6179 -0.1558 C.3 1 noname 0.0006 16 H1 -1.5849 2.0363 -0.6071 H 1 noname 0.0268 17 H2 -0.7797 2.6440 -2.0735 H 1 noname 0.0268 18 H3 -1.4072 4.2851 0.4225 H 1 noname 0.0288 19 H4 -0.6019 4.8928 -1.0440 H 1 noname 0.0288 20 H5 0.4211 2.6106 0.7325 H 1 noname 0.0279 21 H6 1.2264 3.2184 -0.7340 H 1 noname 0.0279 22 H7 -2.6080 4.3184 -2.3835 H 1 noname 0.0571 23 H8 0.2434 0.3619 -0.2971 H 1 noname 0.0432 24 H9 1.0486 0.9696 -1.7635 H 1 noname 0.0432 25 H10 2.6515 1.5416 0.4339 H 1 noname 0.1309 26 H11 -4.0445 5.9559 -1.4134 H 1 noname 0.1191 27 H12 -3.2098 5.8895 0.0302 H 1 noname 0.1191 28 H13 1.2289 -1.0247 -1.4107 H 1 noname 0.0374 29 H14 2.8269 -1.6564 -1.8753 H 1 noname 0.0374 30 H15 1.3144 -2.3492 0.6838 H 1 noname 0.0430 31 H16 2.9123 -2.9808 0.2193 H 1 noname 0.0430 32 H17 -5.4655 2.6756 -1.2508 H 1 noname 0.2213 33 H18 1.1574 -4.4890 -0.3565 H 1 noname 0.1184 34 H19 0.4142 -3.3270 -1.2959 H 1 noname 0.1184 @BOND 1 1 12 1 2 1 32 1 3 2 12 2 4 3 13 2 5 4 11 1 6 4 13 1 7 4 25 1 8 10 5 1 9 5 26 1 10 5 27 1 11 6 15 1 12 6 33 1 13 6 34 1 14 7 8 1 15 7 9 1 16 7 16 1 17 7 17 1 18 8 10 1 19 8 18 1 20 8 19 1 21 9 11 1 22 9 20 1 23 9 21 1 24 10 12 1 25 10 22 1 26 11 23 1 27 11 24 1 28 13 14 1 29 14 15 1 30 14 28 1 31 14 29 1 32 15 30 1 33 15 31 1 @SUBSTRUCTURE 1 noname 1