@MOLECULE DB01872 34 34 1 SMALL USER_CHARGES @ATOM 1 S1 -2.5122 -1.0773 0.8991 S 1 noname 0.0213 2 O1 -3.7859 -1.2808 1.8287 O.2 1 noname -0.1286 3 O2 -2.3155 -2.3606 -0.0189 O.2 1 noname -0.1286 4 O3 -1.1410 -0.8582 1.8624 O.3 1 noname -0.1012 5 O4 -2.7385 0.2839 -0.0766 O.3 1 noname -0.1167 6 C1 -0.9047 0.5363 2.0427 C.3 1 noname 0.1391 7 C2 -0.6741 1.2304 0.6618 C.3 1 noname 0.1054 8 C3 0.3011 0.6530 3.0176 C.3 1 noname 0.1145 9 O5 -0.3773 0.2469 -0.3186 O.3 1 noname -0.3883 10 C4 0.3932 2.3583 0.6038 C.3 1 noname 0.0934 11 O6 1.5569 0.7917 2.3097 O.3 1 noname -0.3425 12 C5 0.3547 -0.5864 3.9132 C.3 1 noname 0.0723 13 N1 -0.1524 3.5490 1.1260 N.3 1 noname -0.0737 14 C6 1.6583 1.9577 1.4314 C.3 1 noname 0.1733 15 O7 1.4558 -0.4798 4.8034 O.3 1 noname -0.3934 16 C7 -0.2298 4.6440 0.3575 C.2 1 noname 0.0386 17 O8 2.7648 1.7964 0.5562 O.3 1 noname -0.3664 18 O9 -0.7135 5.6996 0.8205 O.2 1 noname -0.2973 19 C8 0.2509 4.6042 -1.0205 C.3 1 noname 0.0095 20 H1 -2.8671 1.0571 0.4777 H 1 noname 0.2408 21 H2 -1.8021 0.9728 2.4812 H 1 noname 0.0680 22 H3 -1.6206 1.6892 0.3758 H 1 noname 0.0648 23 H4 0.2234 1.5659 3.6081 H 1 noname 0.0657 24 H5 -0.1298 -0.5729 0.1153 H 1 noname 0.2106 25 H6 0.6478 2.6057 -0.4268 H 1 noname 0.0550 26 H7 -0.5325 -0.5841 4.5464 H 1 noname 0.0591 27 H8 0.5724 -1.4489 3.2833 H 1 noname 0.0591 28 H9 -0.4960 3.6192 2.0731 H 1 noname 0.1316 29 H10 1.8818 2.7548 2.1405 H 1 noname 0.0938 30 H11 1.1391 -0.5105 5.7092 H 1 noname 0.2101 31 H12 3.5662 1.6795 1.0718 H 1 noname 0.2133 32 H13 0.3613 3.5670 -1.3370 H 1 noname 0.0324 33 H14 -0.4652 5.1080 -1.6698 H 1 noname 0.0324 34 H15 1.2154 5.1080 -1.0836 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 16 18 2 19 16 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 17 31 1 32 19 32 1 33 19 33 1 34 19 34 1 @SUBSTRUCTURE 1 noname 1