@MOLECULE 91810667 47 47 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1447 -1.1482 3.8485 S 1 noname 0.0214 2 S2 -4.7658 -3.6929 3.8474 S 1 noname 0.0316 3 S3 -4.1449 1.3245 6.5263 S 1 noname 0.0316 4 O1 -0.1947 0.2626 2.9194 O.3 1 noname -0.1008 5 O2 -5.1957 -2.4916 2.7391 O.3 1 noname -0.0832 6 O3 -4.6807 1.6701 4.9612 O.3 1 noname -0.0832 7 O4 -0.5321 -0.7808 5.4519 O.3 1 noname -0.1166 8 O5 1.3163 -1.7725 3.7860 O.2 1 noname -0.1285 9 O6 -1.1941 -2.1969 3.2767 O.2 1 noname -0.1285 10 O7 -3.9005 -4.9082 3.0534 O.3 1 noname -0.1147 11 O8 -5.4737 0.9910 7.5158 O.3 1 noname -0.1147 12 O9 -6.0798 -4.3131 4.4930 O.2 1 noname -0.1259 13 O10 -3.8613 -3.0594 4.9914 O.2 1 noname -0.1259 14 O11 -3.3545 2.5771 7.1046 O.2 1 noname -0.1259 15 O12 -3.1810 0.0605 6.4895 O.2 1 noname -0.1259 16 N1 0.0271 1.6195 0.4374 N.3 1 noname -0.3090 17 C1 -0.0162 2.8399 -0.3663 C.3 1 noname 0.0099 18 C2 -1.2622 1.4257 1.0991 C.3 1 noname 0.0283 19 C3 -1.2169 0.1485 1.9403 C.3 1 noname 0.1208 20 C4 1.3330 3.0427 -1.0588 C.3 1 noname -0.0474 21 C5 -0.3094 4.0373 0.5399 C.3 1 noname -0.0474 22 C6 -1.1175 2.7170 -1.4213 C.3 1 noname -0.0474 23 C7 -2.5043 -0.0450 2.6010 C.2 1 noname -0.0073 24 C8 -2.9866 0.9185 3.4792 C.2 1 noname 0.0174 25 C9 -3.2478 -1.1927 2.3519 C.2 1 noname 0.0174 26 C10 -4.4736 -1.3769 2.9810 C.2 1 noname 0.0364 27 C11 -4.2123 0.7343 4.1083 C.2 1 noname 0.0364 28 C12 -4.9558 -0.4134 3.8592 C.2 1 noname 0.0526 29 H1 -2.0467 1.3381 0.3475 H 1 noname 0.0459 30 H2 -1.4710 2.2787 1.7447 H 1 noname 0.0459 31 H3 0.2229 0.8196 -0.1679 H 1 noname 0.1228 32 H4 -1.0080 -0.7045 1.2947 H 1 noname 0.0688 33 H5 -1.1498 3.6269 -2.0206 H 1 noname 0.0249 34 H6 1.3007 3.9526 -1.6580 H 1 noname 0.0249 35 H7 1.5419 2.1896 -1.7044 H 1 noname 0.0249 36 H8 2.1176 3.1302 -0.3072 H 1 noname 0.0249 37 H9 -0.3417 4.9472 -0.0594 H 1 noname 0.0249 38 H10 -1.2706 3.8928 1.0332 H 1 noname 0.0249 39 H11 0.4752 4.1249 1.2914 H 1 noname 0.0249 40 H12 -2.0787 2.5725 -0.9280 H 1 noname 0.0249 41 H13 -0.9086 1.8640 -2.0669 H 1 noname 0.0249 42 H14 -2.4410 1.7607 3.6620 H 1 noname 0.0654 43 H15 -2.8939 -1.8997 1.7075 H 1 noname 0.0654 44 H16 -5.8553 -0.5486 4.3208 H 1 noname 0.0679 45 H17 -0.6404 -1.6115 5.9605 H 1 noname 0.2408 46 H18 -3.2564 -4.5013 2.4371 H 1 noname 0.2408 47 H19 -5.1596 0.6936 8.3952 H 1 noname 0.2408 @BOND 1 1 4 1 2 1 7 1 3 1 8 2 4 1 9 2 5 2 5 1 6 2 10 1 7 2 12 2 8 2 13 2 9 3 6 1 10 3 11 1 11 3 14 2 12 3 15 2 13 4 19 1 14 5 26 1 15 6 27 1 16 7 45 1 17 10 46 1 18 11 47 1 19 16 17 1 20 16 18 1 21 16 31 1 22 17 20 1 23 17 21 1 24 17 22 1 25 18 19 1 26 18 29 1 27 18 30 1 28 19 23 1 29 19 32 1 30 20 34 1 31 20 35 1 32 20 36 1 33 21 37 1 34 21 38 1 35 21 39 1 36 22 33 1 37 22 40 1 38 22 41 1 39 23 24 2 40 23 25 1 41 24 27 1 42 24 42 1 43 25 26 2 44 25 43 1 45 26 28 1 46 27 28 2 47 28 44 1 @SUBSTRUCTURE 1 noname 1