@MOLECULE 91826905 33 33 1 SMALL USER_CHARGES @ATOM 1 S1 2.0132 2.6603 -0.9756 S.3 1 noname -0.1529 2 O1 0.5433 -0.2505 0.2506 O.3 1 noname -0.2019 3 O2 -0.1922 0.3316 2.9068 O.3 1 noname -0.3935 4 O3 -1.5539 -0.8230 -0.7650 O.2 1 noname -0.2533 5 O4 5.1129 3.4426 -3.8207 O.3 1 noname -0.2136 6 O5 3.4316 2.0528 -3.2602 O.2 1 noname -0.2491 7 O6 3.5087 7.0441 -5.0600 O.2 1 noname -0.2971 8 N1 2.8473 5.2388 -3.9038 N.3 1 noname -0.0718 9 C1 0.4342 2.0435 -0.3703 C.3 1 noname 0.0433 10 C2 0.6766 1.0630 0.7818 C.3 1 noname 0.1026 11 C3 -0.2142 1.1723 -1.4390 C.3 1 noname 0.0482 12 C4 -0.3772 1.2829 1.8690 C.3 1 noname 0.0712 13 C5 -0.5470 -0.0915 -0.6481 C.2 1 noname 0.1424 14 C6 1.7283 3.8122 -2.3291 C.3 1 noname 0.0191 15 C7 3.0705 4.3365 -2.8436 C.3 1 noname 0.1090 16 C8 3.8800 3.2182 -3.3186 C.2 1 noname 0.1444 17 C9 3.7065 6.2442 -4.1201 C.2 1 noname 0.0394 18 C10 4.8736 6.4052 -3.2578 C.3 1 noname 0.0095 19 H1 -0.2534 2.8375 -0.0788 H 1 noname 0.0450 20 H2 1.6477 1.2171 1.2523 H 1 noname 0.0646 21 H3 -1.1372 1.6415 -1.7795 H 1 noname 0.0385 22 H4 0.5354 0.9571 -2.2005 H 1 noname 0.0385 23 H5 -1.3721 1.1638 1.4400 H 1 noname 0.0591 24 H6 -0.2751 2.2890 2.2758 H 1 noname 0.0591 25 H7 1.1239 4.6471 -1.9745 H 1 noname 0.0402 26 H8 1.2041 3.3014 -3.1367 H 1 noname 0.0402 27 H9 3.5947 4.8473 -2.0360 H 1 noname 0.0586 28 H10 2.0719 5.1318 -4.4767 H 1 noname 0.1318 29 H11 -0.8672 0.4725 3.6032 H 1 noname 0.2101 30 H12 4.8337 7.3794 -2.7705 H 1 noname 0.0324 31 H13 4.8776 5.6204 -2.5014 H 1 noname 0.0324 32 H14 5.7810 6.3360 -3.8579 H 1 noname 0.0324 33 H15 5.4773 2.8480 -4.5091 H 1 noname 0.2213 @BOND 1 9 1 1 2 1 14 1 3 2 10 1 4 2 13 1 5 3 12 1 6 3 29 1 7 4 13 2 8 5 16 1 9 5 33 1 10 6 16 2 11 7 17 2 12 15 8 1 13 8 17 1 14 8 28 1 15 9 10 1 16 9 11 1 17 9 19 1 18 10 12 1 19 10 20 1 20 11 13 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 14 15 1 26 14 25 1 27 14 26 1 28 15 16 1 29 15 27 1 30 17 18 1 31 18 30 1 32 18 31 1 33 18 32 1 @SUBSTRUCTURE 1 noname 1