@MOLECULE 57431536 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 1.6231 0.0234 -0.1789 O.3 1 noname -0.1961 2 O2 4.0522 1.4287 -0.3924 O.3 1 noname -0.2717 3 O3 -0.2628 -1.1243 0.7461 O.2 1 noname -0.2528 4 O4 4.3795 4.4242 -4.4412 O.3 1 noname -0.2190 5 O5 6.4249 5.2900 -4.0684 O.2 1 noname -0.2595 6 N1 -0.4568 0.7877 -0.7441 N.3 1 noname -0.0361 7 C1 1.6805 1.4246 0.0327 C.3 1 noname 0.1054 8 C2 0.3470 1.9767 -0.4727 C.3 1 noname 0.0343 9 C3 2.8239 2.0185 -0.7923 C.3 1 noname 0.0816 10 C4 0.2439 -0.2274 0.0380 C.2 1 noname 0.0493 11 C5 5.0611 1.9527 -1.1203 C.2 1 noname 0.0161 12 C6 6.3668 1.5270 -0.9060 C.2 1 noname -0.0119 13 C7 7.4057 2.0666 -1.6555 C.2 1 noname -0.0309 14 C8 4.7942 2.9181 -2.0842 C.2 1 noname 0.0132 15 C9 5.8331 3.4577 -2.8337 C.2 1 noname 0.0039 16 C10 7.1388 3.0319 -2.6194 C.2 1 noname -0.0229 17 C11 8.7771 1.6194 -1.4304 C.3 1 noname 0.0013 18 C12 5.5662 4.4230 -3.7975 C.2 1 noname 0.0854 19 H1 1.7598 1.6172 1.1026 H 1 noname 0.0648 20 H2 -0.1258 2.5627 0.3155 H 1 noname 0.0461 21 H3 0.4155 2.5750 -1.3812 H 1 noname 0.0461 22 H4 2.6516 1.8175 -1.8497 H 1 noname 0.0600 23 H5 2.8681 3.0954 -0.6297 H 1 noname 0.0600 24 H6 -1.2478 0.6964 -1.2981 H 1 noname 0.1335 25 H7 6.5627 0.8186 -0.1987 H 1 noname 0.0652 26 H8 3.8361 3.2305 -2.2415 H 1 noname 0.0658 27 H9 7.9011 3.4279 -3.1694 H 1 noname 0.0633 28 H10 9.1750 1.1903 -2.3500 H 1 noname 0.0279 29 H11 8.7889 0.8657 -0.6430 H 1 noname 0.0279 30 H12 9.3914 2.4683 -1.1301 H 1 noname 0.0279 31 H13 3.9969 5.2675 -4.7619 H 1 noname 0.2216 @BOND 1 1 7 1 2 1 10 1 3 2 9 1 4 2 11 1 5 3 10 2 6 4 18 1 7 4 31 1 8 5 18 2 9 6 8 1 10 6 10 1 11 6 24 1 12 7 8 1 13 7 9 1 14 7 19 1 15 8 20 1 16 8 21 1 17 9 22 1 18 9 23 1 19 11 12 2 20 11 14 1 21 12 13 1 22 12 25 1 23 13 16 2 24 13 17 1 25 14 15 2 26 14 26 1 27 15 16 1 28 15 18 1 29 16 27 1 30 17 28 1 31 17 29 1 32 17 30 1 @SUBSTRUCTURE 1 noname 1