@MOLECULE 119025774 33 33 1 SMALL USER_CHARGES @ATOM 1 S1 3.5506 -0.6343 0.0229 S 1 noname 0.0312 2 O1 1.9585 -1.2488 0.3155 O.3 1 noname -0.0900 3 O2 -1.6185 2.9721 0.7906 O.3 1 noname -0.2775 4 O3 4.4124 -0.4175 1.4757 O.3 1 noname -0.1147 5 O4 4.2785 -1.7512 -0.8765 O.2 1 noname -0.1259 6 O5 3.5236 0.7694 -0.7520 O.2 1 noname -0.1259 7 C1 0.4402 -0.4326 -2.1949 C.3 1 noname 0.0325 8 C2 0.3243 0.2066 -0.8074 C.2 1 noname 0.0123 9 C3 -0.6374 -1.5547 -2.3026 C.3 1 noname -0.0560 10 C4 0.2303 0.6366 -3.3224 C.3 1 noname -0.0560 11 C5 1.7829 -1.1221 -2.5702 C.3 1 noname -0.0560 12 C6 1.0475 -0.2472 0.3464 C.2 1 noname -0.0015 13 C7 -0.5755 1.2901 -0.5868 C.2 1 noname -0.0170 14 C8 -0.7630 1.9101 0.6674 C.2 1 noname 0.0075 15 C9 0.8477 0.3486 1.6131 C.2 1 noname 0.0052 16 C10 -0.0260 1.4281 1.7724 C.2 1 noname -0.0226 17 C11 -2.9433 2.5063 1.0959 C.3 1 noname 0.0423 18 H1 1.7935 -1.5394 -3.5781 H 1 noname 0.0239 19 H2 1.9846 -1.9348 -1.8823 H 1 noname 0.0239 20 H3 -0.5619 -2.0526 -3.2728 H 1 noname 0.0239 21 H4 -1.6524 -1.1588 -2.2039 H 1 noname 0.0239 22 H5 -0.4835 -2.3089 -1.5239 H 1 noname 0.0239 23 H6 0.4010 0.2133 -4.3110 H 1 noname 0.0239 24 H7 -0.7804 1.0474 -3.3512 H 1 noname 0.0239 25 H8 0.9313 1.4629 -3.1695 H 1 noname 0.0239 26 H9 2.5699 -0.3893 -2.5421 H 1 noname 0.0239 27 H10 -1.1420 1.6852 -1.3336 H 1 noname 0.0654 28 H11 1.3475 -0.0003 2.4433 H 1 noname 0.0651 29 H12 -0.1440 1.8722 2.6856 H 1 noname 0.0651 30 H13 -3.6153 3.3591 1.1916 H 1 noname 0.0535 31 H14 -3.2935 1.8560 0.2943 H 1 noname 0.0535 32 H15 -2.9260 1.9504 2.0333 H 1 noname 0.0535 33 H16 5.3740 -0.4829 1.2980 H 1 noname 0.2408 @BOND 1 1 2 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 12 1 6 3 14 1 7 3 17 1 8 4 33 1 9 7 8 1 10 7 9 1 11 7 10 1 12 7 11 1 13 8 12 2 14 8 13 1 15 9 20 1 16 9 21 1 17 9 22 1 18 10 23 1 19 10 24 1 20 10 25 1 21 11 18 1 22 11 19 1 23 11 26 1 24 12 15 1 25 13 14 2 26 13 27 1 27 14 16 1 28 15 16 2 29 15 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 @SUBSTRUCTURE 1 noname 1