@MOLECULE 91810666 43 43 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2429 2.2628 2.0133 S 1 noname 0.0214 2 S2 -5.2753 5.7701 2.8646 S 1 noname 0.0316 3 O1 -2.0976 1.9690 0.5853 O.3 1 noname -0.1008 4 O2 -4.9951 6.1461 1.2410 O.3 1 noname -0.0839 5 O3 -0.4380 7.4257 0.8976 O.3 1 noname -0.2836 6 O4 -2.3319 2.4788 3.2875 O.3 1 noname -0.1166 7 O5 -0.2967 1.0245 2.3290 O.2 1 noname -0.1285 8 O6 -0.3602 3.5742 1.8424 O.2 1 noname -0.1285 9 O7 -6.1383 4.3206 2.9664 O.3 1 noname -0.1147 10 O8 -6.1173 6.9369 3.5412 O.2 1 noname -0.1259 11 O9 -3.8849 5.6132 3.6199 O.2 1 noname -0.1259 12 N1 -2.1857 1.3480 -2.1818 N.3 1 noname -0.3090 13 C1 -2.9252 1.0938 -3.4171 C.3 1 noname 0.0099 14 C2 -2.5214 2.6788 -1.6779 C.3 1 noname 0.0283 15 C3 -1.7476 2.9447 -0.3851 C.3 1 noname 0.1208 16 C4 -2.5739 -0.2988 -3.9444 C.3 1 noname -0.0474 17 C5 -4.4274 1.1691 -3.1370 C.3 1 noname -0.0474 18 C6 -2.5480 2.1452 -4.4628 C.3 1 noname -0.0474 19 C7 -2.0828 4.2737 0.1181 C.2 1 noname -0.0151 20 C8 -3.3983 4.5817 0.4447 C.2 1 noname -0.0029 21 C9 -1.0865 5.2308 0.2705 C.2 1 noname -0.0108 22 C10 -3.7175 5.8469 0.9238 C.2 1 noname 0.0284 23 C11 -1.4056 6.4960 0.7496 C.2 1 noname 0.0183 24 C12 -2.7211 6.8041 1.0762 C.2 1 noname 0.0242 25 H1 -3.5916 2.7324 -1.4783 H 1 noname 0.0459 26 H2 -2.2527 3.4278 -2.4228 H 1 noname 0.0459 27 H3 -1.1823 1.2977 -2.3689 H 1 noname 0.1228 28 H4 -0.6774 2.8911 -0.5847 H 1 noname 0.0688 29 H5 -3.0993 1.9557 -5.3838 H 1 noname 0.0249 30 H6 -3.1251 -0.4883 -4.8655 H 1 noname 0.0249 31 H7 -2.8425 -1.0478 -3.1995 H 1 noname 0.0249 32 H8 -1.5036 -0.3524 -4.1440 H 1 noname 0.0249 33 H9 -4.9787 0.9796 -4.0580 H 1 noname 0.0249 34 H10 -4.6961 0.4201 -2.3921 H 1 noname 0.0249 35 H11 -4.6777 2.1613 -2.7613 H 1 noname 0.0249 36 H12 -2.7983 3.1373 -4.0871 H 1 noname 0.0249 37 H13 -1.4778 2.0916 -4.6623 H 1 noname 0.0249 38 H14 -4.1294 3.8793 0.3328 H 1 noname 0.0654 39 H15 -0.1211 5.0048 0.0308 H 1 noname 0.0653 40 H16 -2.9553 7.7325 1.4277 H 1 noname 0.0678 41 H17 0.4235 7.0468 0.6243 H 1 noname 0.2181 42 H18 -3.2258 2.6555 2.9267 H 1 noname 0.2408 43 H19 -5.5177 3.5654 2.8972 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 4 1 6 2 9 1 7 2 10 2 8 2 11 2 9 3 15 1 10 4 22 1 11 5 23 1 12 5 41 1 13 6 42 1 14 9 43 1 15 12 13 1 16 12 14 1 17 12 27 1 18 13 16 1 19 13 17 1 20 13 18 1 21 14 15 1 22 14 25 1 23 14 26 1 24 15 19 1 25 15 28 1 26 16 30 1 27 16 31 1 28 16 32 1 29 17 33 1 30 17 34 1 31 17 35 1 32 18 29 1 33 18 36 1 34 18 37 1 35 19 20 1 36 19 21 2 37 20 22 2 38 20 38 1 39 21 23 1 40 21 39 1 41 22 24 1 42 23 24 2 43 24 40 1 @SUBSTRUCTURE 1 noname 1