@MOLECULE 91799718 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 2.4474 2.8493 -3.4019 S 1 noname 0.0330 2 O1 -1.9921 4.3621 -2.0838 O.3 1 noname -0.2131 3 O2 1.7085 1.3643 -3.0778 O.3 1 noname -0.0774 4 O3 -0.3457 5.1713 -0.7772 O.2 1 noname -0.2484 5 O4 3.2910 0.5084 -1.0111 O.3 1 noname -0.2726 6 O5 1.3803 3.8321 -4.2688 O.3 1 noname -0.1146 7 O6 3.7639 2.6099 -4.2607 O.2 1 noname -0.1257 8 O7 2.8300 3.5610 -2.0326 O.2 1 noname -0.1257 9 N1 -3.2702 4.2249 0.5390 N.3 1 noname -0.3168 10 C1 -1.9074 3.7664 0.2748 C.3 1 noname 0.1036 11 C2 -1.9200 2.2615 -0.0007 C.3 1 noname -0.0002 12 C3 -0.5590 1.8036 -0.2646 C.2 1 noname -0.0505 13 C4 -1.0272 4.0545 1.4926 C.3 1 noname -0.0371 14 C5 -1.3742 4.4696 -0.8883 C.2 1 noname 0.1454 15 C6 -0.0660 1.8019 -1.5643 C.2 1 noname 0.0084 16 C7 0.2438 1.3694 0.7838 C.2 1 noname -0.0400 17 C8 1.2297 1.3660 -1.8155 C.2 1 noname 0.0397 18 C9 1.5395 0.9335 0.5325 C.2 1 noname -0.0159 19 C10 2.0325 0.9318 -0.7671 C.2 1 noname 0.0510 20 H1 -2.5470 2.0562 -0.8684 H 1 noname 0.0340 21 H2 -2.3180 1.7364 0.8676 H 1 noname 0.0340 22 H3 -0.0111 3.7127 1.2956 H 1 noname 0.0255 23 H4 -1.4252 3.5295 2.3610 H 1 noname 0.0255 24 H5 -1.0182 5.1267 1.6889 H 1 noname 0.0255 25 H6 -3.2618 5.2301 0.7231 H 1 noname 0.1194 26 H7 -3.8582 4.0324 -0.2744 H 1 noname 0.1194 27 H8 -0.6551 2.1205 -2.3336 H 1 noname 0.0654 28 H9 -0.1180 1.3706 1.7374 H 1 noname 0.0626 29 H10 2.1286 0.6148 1.3018 H 1 noname 0.0651 30 H11 -1.9523 5.1028 -2.7243 H 1 noname 0.2213 31 H12 3.7144 0.2400 -0.1691 H 1 noname 0.2183 32 H13 0.8254 4.3432 -3.6432 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 14 1 6 2 30 1 7 3 17 1 8 4 14 2 9 5 19 1 10 5 31 1 11 6 32 1 12 10 9 1 13 9 25 1 14 9 26 1 15 10 11 1 16 10 13 1 17 10 14 1 18 11 12 1 19 11 20 1 20 11 21 1 21 12 15 2 22 12 16 1 23 13 22 1 24 13 23 1 25 13 24 1 26 15 17 1 27 15 27 1 28 16 18 2 29 16 28 1 30 17 19 2 31 18 19 1 32 18 29 1 @SUBSTRUCTURE 1 noname 1