@MOLECULE 85947916 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5821 -1.0812 2.4468 O.2 1 noname -0.2969 2 O2 3.2193 1.4274 -1.5095 O.2 1 noname -0.2969 3 N1 2.6170 0.0977 0.3868 N.3 1 noname -0.0805 4 N2 0.0338 -1.1252 0.6639 N.3 1 noname -0.0805 5 C1 2.8778 -2.3110 0.4187 C.3 1 noname -0.0389 6 C2 1.5344 -3.0487 0.2199 C.3 1 noname -0.0389 7 C3 -0.4436 1.8762 1.2149 C.3 1 noname -0.0445 8 C4 0.3206 2.3746 -0.0226 C.3 1 noname -0.0445 9 C5 3.0305 -1.0439 -0.4406 C.3 1 noname 0.0027 10 C6 0.3429 -2.5025 1.0334 C.3 1 noname 0.0027 11 C7 -1.4831 0.8055 0.8624 C.3 1 noname 0.0212 12 C8 1.8289 2.4757 0.2228 C.3 1 noname 0.0212 13 C9 -1.0623 -0.5457 1.4441 C.2 1 noname 0.0372 14 C10 2.6243 1.3259 -0.4149 C.2 1 noname 0.0372 15 H1 2.9984 -2.0532 1.4709 H 1 noname 0.0280 16 H2 3.6543 -2.9994 0.0852 H 1 noname 0.0280 17 H3 1.2778 -3.0569 -0.8395 H 1 noname 0.0280 18 H4 1.6789 -4.0726 0.5644 H 1 noname 0.0280 19 H5 -0.9387 2.7178 1.6994 H 1 noname 0.0271 20 H6 0.2985 1.4679 1.9010 H 1 noname 0.0271 21 H7 -0.0653 3.3497 -0.3196 H 1 noname 0.0271 22 H8 0.1788 1.6257 -0.8018 H 1 noname 0.0271 23 H9 2.3800 -1.1154 -1.3123 H 1 noname 0.0432 24 H10 4.0502 -0.8676 -0.7830 H 1 noname 0.0432 25 H11 -0.5320 -3.1297 0.8621 H 1 noname 0.0432 26 H12 0.5373 -2.5166 2.1059 H 1 noname 0.0432 27 H13 2.0217 2.4998 1.2954 H 1 noname 0.0361 28 H14 2.1335 3.3868 -0.2922 H 1 noname 0.0361 29 H15 -2.4522 1.0913 1.2715 H 1 noname 0.0361 30 H16 -1.5123 0.7710 -0.2267 H 1 noname 0.0361 31 H17 0.5077 -0.6408 -0.0302 H 1 noname 0.1309 32 H18 2.3750 0.0467 1.3247 H 1 noname 0.1309 @BOND 1 1 13 2 2 2 14 2 3 3 9 1 4 3 14 1 5 3 32 1 6 4 10 1 7 4 13 1 8 4 31 1 9 5 6 1 10 5 9 1 11 5 15 1 12 5 16 1 13 6 10 1 14 6 17 1 15 6 18 1 16 7 8 1 17 7 11 1 18 7 19 1 19 7 20 1 20 8 12 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 13 1 28 11 29 1 29 11 30 1 30 12 14 1 31 12 27 1 32 12 28 1 @SUBSTRUCTURE 1 noname 1