@MOLECULE 57413968 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 0.8116 -0.2823 5.1798 S 1 noname -0.1532 2 O1 0.0970 -0.9014 6.4581 O.2 1 noname -0.1961 3 O2 2.3812 -0.5124 5.2865 O.2 1 noname -0.1961 4 O3 -1.9041 2.1569 -0.6717 O.3 1 noname -0.2202 5 O4 -2.2619 0.3391 0.0407 O.2 1 noname -0.2497 6 N1 0.3955 -0.1815 0.1846 N.3 1 noname -0.0011 7 N2 0.2105 -1.0555 3.7512 N.3 1 noname 0.0038 8 N3 1.4963 0.5824 -1.5246 N.2 1 noname -0.2371 9 N4 -1.4972 1.2174 0.0713 N.2 1 noname -0.1966 10 N5 0.4812 1.4160 5.0995 N.3 1 noname -0.0055 11 C1 0.0440 -0.9459 1.3161 C.3 1 noname 0.0341 12 C2 0.5750 -0.2629 2.5780 C.3 1 noname 0.0306 13 C3 1.5194 -0.3156 -0.5319 C.2 1 noname -0.0453 14 C4 -0.3364 0.7986 -0.3534 C.2 1 noname 0.0016 15 C5 0.3641 1.2897 -1.4467 C.2 1 noname 0.0530 16 C6 2.5874 -1.2771 -0.2742 C.3 1 noname 0.0400 17 H1 -1.0413 -1.0276 1.3765 H 1 noname 0.0487 18 H2 0.4792 -1.9416 1.2314 H 1 noname 0.0487 19 H3 0.1397 0.7329 2.6627 H 1 noname 0.0459 20 H4 1.6602 -0.1811 2.5177 H 1 noname 0.0459 21 H5 -0.8071 -1.1321 3.8078 H 1 noname 0.1452 22 H6 0.0721 2.0432 -2.0691 H 1 noname 0.0889 23 H7 2.7075 -1.9276 -1.1406 H 1 noname 0.0309 24 H8 2.3324 -1.8780 0.5987 H 1 noname 0.0309 25 H9 3.5195 -0.7436 -0.0884 H 1 noname 0.0309 26 H10 -0.5295 1.5660 5.0801 H 1 noname 0.1413 27 H11 0.8996 1.8048 4.2520 H 1 noname 0.1413 28 H12 -2.7758 2.4714 -0.3529 H 1 noname 0.2598 29 H13 -1.4143 1.5281 0.9493 H 1 noname 0.2792 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 10 1 5 4 9 1 6 4 28 1 7 5 9 2 8 6 11 1 9 6 13 1 10 6 14 1 11 7 12 1 12 7 21 1 13 8 13 2 14 8 15 1 15 9 14 1 16 9 29 1 17 10 26 1 18 10 27 1 19 11 12 1 20 11 17 1 21 11 18 1 22 12 19 1 23 12 20 1 24 13 16 1 25 14 15 2 26 15 22 1 27 16 23 1 28 16 24 1 29 16 25 1 @SUBSTRUCTURE 1 noname 1