@MOLECULE 90327798 29 29 1 SMALL USER_CHARGES @ATOM 1 S1 0.3348 7.7110 0.4131 S 1 noname 0.0314 2 O1 -2.7048 3.1852 0.2755 O.3 1 noname -0.3870 3 O2 0.9780 6.6142 -0.7002 O.3 1 noname -0.0860 4 O3 -1.1986 8.2015 -0.1009 O.3 1 noname -0.1148 5 O4 1.2886 8.9786 0.5200 O.2 1 noname -0.1259 6 O5 0.2184 7.0137 1.8374 O.2 1 noname -0.1259 7 N1 -2.9113 1.5406 -2.0273 N.3 1 noname -0.3168 8 C1 -1.5621 2.5185 -0.2404 C.3 1 noname 0.0916 9 C2 -0.3691 3.3137 0.0349 C.2 1 noname -0.0249 10 C3 -1.7166 2.3370 -1.7517 C.3 1 noname 0.0253 11 C4 -0.2619 4.6040 -0.4710 C.2 1 noname 0.0091 12 C5 0.6596 2.7806 0.8027 C.2 1 noname -0.0397 13 C6 0.8739 5.3611 -0.2089 C.2 1 noname 0.0195 14 C7 1.7955 3.5377 1.0648 C.2 1 noname -0.0413 15 C8 1.9026 4.8280 0.5590 C.2 1 noname -0.0028 16 C9 -3.0589 1.3672 -3.4715 C.3 1 noname -0.0163 17 H1 -1.4657 1.5422 0.2348 H 1 noname 0.0665 18 H2 -1.8131 3.3132 -2.2269 H 1 noname 0.0458 19 H3 -0.8395 1.8252 -2.1477 H 1 noname 0.0458 20 H4 -1.0168 4.9952 -1.0344 H 1 noname 0.0654 21 H5 0.5810 1.8338 1.1739 H 1 noname 0.0626 22 H6 -2.8209 0.6253 -1.5818 H 1 noname 0.1220 23 H7 2.5504 3.1465 1.6283 H 1 noname 0.0623 24 H8 2.7361 5.3836 0.7513 H 1 noname 0.0650 25 H9 -2.6059 3.3014 1.2436 H 1 noname 0.2109 26 H10 -3.9496 0.7735 -3.6770 H 1 noname 0.0391 27 H11 -3.1554 2.3434 -3.9467 H 1 noname 0.0391 28 H12 -2.1818 0.8555 -3.8675 H 1 noname 0.0391 29 H13 -1.2175 8.2422 -1.0799 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 8 2 1 6 2 25 1 7 3 13 1 8 4 29 1 9 7 10 1 10 7 16 1 11 7 22 1 12 8 9 1 13 8 10 1 14 8 17 1 15 9 11 2 16 9 12 1 17 10 18 1 18 10 19 1 19 11 13 1 20 11 20 1 21 12 14 2 22 12 21 1 23 13 15 2 24 14 15 1 25 14 23 1 26 15 24 1 27 16 26 1 28 16 27 1 29 16 28 1 @SUBSTRUCTURE 1 noname 1