@MOLECULE DB04396 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 -1.4895 0.5882 -0.5101 S.3 1 noname -0.0932 2 C1 0.2813 1.0871 -0.5449 C.3 1 noname 0.1345 3 C2 -1.7642 -0.7622 -1.7105 C.3 1 noname 0.1345 4 O1 1.1014 -0.0820 -0.2358 O.3 1 noname -0.3561 5 C3 0.3376 2.2658 0.4597 C.3 1 noname 0.1182 6 O2 -1.1091 -1.9828 -1.2195 O.3 1 noname -0.3561 7 C4 -1.3309 -0.1980 -3.1024 C.3 1 noname 0.1182 8 C5 2.3311 0.1429 0.4993 C.3 1 noname 0.1107 9 O3 1.2145 3.2745 -0.0305 O.3 1 noname -0.3866 10 C6 0.7893 1.7636 1.8571 C.3 1 noname 0.1118 11 C7 -0.5683 -2.9162 -2.1938 C.3 1 noname 0.1107 12 O4 -2.2527 -0.6257 -4.0943 O.3 1 noname -0.3866 13 C8 0.0874 -0.7167 -3.4565 C.3 1 noname 0.1118 14 C9 2.1024 0.9138 1.8541 C.3 1 noname 0.1111 15 C10 3.0951 -1.1887 0.6220 C.3 1 noname 0.0722 16 O5 -0.2995 1.0107 2.4015 O.3 1 noname -0.3874 17 C11 0.3686 -2.2433 -3.2491 C.3 1 noname 0.1111 18 C12 0.1951 -4.0258 -1.4679 C.3 1 noname 0.0722 19 O6 1.0587 0.0435 -2.7529 O.3 1 noname -0.3874 20 O7 2.1100 0.1156 3.0395 O.3 1 noname -0.3874 21 O8 3.3971 -1.6823 -0.6748 O.3 1 noname -0.3934 22 O9 1.7232 -2.4271 -2.8648 O.3 1 noname -0.3874 23 O10 -0.6872 -4.7131 -0.5930 O.3 1 noname -0.3934 24 H1 0.8580 1.4027 -1.4143 H 1 noname 0.0751 25 H2 -2.7175 -1.2475 -1.9201 H 1 noname 0.0751 26 H3 -0.6240 2.7738 0.5333 H 1 noname 0.0665 27 H4 -1.3765 0.8906 -3.1354 H 1 noname 0.0665 28 H5 2.9202 0.8095 -0.1304 H 1 noname 0.0656 29 H6 1.6160 3.7365 0.7090 H 1 noname 0.2107 30 H7 0.9647 2.6128 2.5175 H 1 noname 0.0657 31 H8 -1.4605 -3.2982 -2.6900 H 1 noname 0.0656 32 H9 -3.0339 -0.9881 -3.6701 H 1 noname 0.2107 33 H10 0.2263 -0.5089 -4.5175 H 1 noname 0.0657 34 H11 3.0015 1.5142 1.9929 H 1 noname 0.0657 35 H12 4.0604 -0.9849 1.0853 H 1 noname 0.0591 36 H13 2.4239 -1.9260 1.0624 H 1 noname 0.0591 37 H14 -0.2598 1.0382 3.3603 H 1 noname 0.2106 38 H15 0.2631 -2.7617 -4.2021 H 1 noname 0.0657 39 H16 0.5035 -4.7637 -2.2085 H 1 noname 0.0591 40 H17 0.9384 -3.5578 -0.8225 H 1 noname 0.0591 41 H18 0.9245 -0.0616 -1.8082 H 1 noname 0.2106 42 H19 2.1085 -0.8139 2.7994 H 1 noname 0.2106 43 H20 3.3938 -2.6422 -0.6606 H 1 noname 0.2101 44 H21 1.7858 -2.4356 -1.9069 H 1 noname 0.2106 45 H22 -0.4462 -4.5253 0.3170 H 1 noname 0.2101 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 10 16 1 16 10 14 1 17 11 17 1 18 11 18 1 19 13 19 1 20 13 17 1 21 14 20 1 22 15 21 1 23 17 22 1 24 18 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1