@MOLECULE DB03708 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 7.9248 -0.5357 2.6404 S 1 noname 0.0607 2 O1 8.7671 -1.7372 2.0280 O.2 1 noname -0.1197 3 O2 8.4354 -0.2277 4.1144 O.2 1 noname -0.1197 4 O3 8.1220 0.8389 1.6772 O.3 1 noname 0.0057 5 O4 6.2898 -0.9605 2.6878 O.3 1 noname -0.1106 6 P1 6.7525 1.2840 1.1313 P 1 noname 0.0858 7 O5 6.9205 2.4552 0.3106 O.2 1 noname -0.1811 8 O6 5.8131 1.6114 2.3069 O.3 1 noname -0.1426 9 O7 6.1427 0.1491 0.2876 O.3 1 noname -0.1545 10 C1 4.5503 2.0218 1.8036 C.3 1 noname 0.0915 11 C2 3.6170 2.3470 2.9716 C.3 1 noname 0.1130 12 O8 4.1741 3.3838 3.7423 O.3 1 noname -0.3483 13 C3 2.2803 2.8576 2.4294 C.3 1 noname 0.1127 14 C4 3.0382 3.9338 4.3875 C.3 1 noname 0.1590 15 O9 1.2728 1.8838 2.6604 O.3 1 noname -0.3873 16 C5 1.9967 4.0940 3.2777 C.3 1 noname 0.1258 17 N1 3.4001 5.0907 5.1459 N.3 1 noname 0.0257 18 O10 0.6937 3.9977 3.8340 O.3 1 noname -0.3857 19 C6 4.3314 5.0996 6.1261 C.2 1 noname 0.1238 20 C7 2.9420 6.3737 5.0266 C.2 1 noname -0.0362 21 N2 5.0957 4.1021 6.6662 N.2 1 noname -0.2441 22 C8 4.4315 6.4366 6.5382 C.2 1 noname 0.0254 23 N3 3.5720 7.2028 5.8760 N.2 1 noname -0.2172 24 C9 6.0179 4.4196 7.6345 C.2 1 noname 0.0503 25 C10 5.3830 6.7561 7.5259 C.2 1 noname 0.0729 26 N4 6.1348 5.7321 8.0241 N.2 1 noname -0.2575 27 N5 5.5435 8.0141 7.9587 N.3 1 noname -0.1031 28 H1 6.0048 -1.0345 3.6016 H 1 noname 0.2408 29 H2 5.7813 -0.5235 0.8695 H 1 noname 0.2283 30 H3 4.7413 2.9451 1.2568 H 1 noname 0.0605 31 H4 4.1487 1.1528 1.2823 H 1 noname 0.0605 32 H5 3.5089 1.4871 3.6326 H 1 noname 0.0657 33 H6 2.2499 3.0222 1.3523 H 1 noname 0.0657 34 H7 2.6664 3.3088 5.1994 H 1 noname 0.0853 35 H8 1.1517 1.7667 3.6054 H 1 noname 0.2106 36 H9 1.9825 5.0499 2.7542 H 1 noname 0.0674 37 H10 0.7537 4.0022 4.7921 H 1 noname 0.2107 38 H11 2.1646 6.6978 4.3347 H 1 noname 0.1016 39 H12 6.6428 3.6476 8.0835 H 1 noname 0.1062 40 H13 6.4717 8.3774 8.1218 H 1 noname 0.1258 41 H14 4.7364 8.5989 8.1218 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 6 9 1 9 8 10 1 10 11 10 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 16 1 18 16 18 1 19 17 19 1 20 17 20 1 21 19 21 2 22 19 22 1 23 20 23 2 24 21 24 1 25 22 25 2 26 22 23 1 27 24 26 2 28 25 27 1 29 25 26 1 30 5 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 18 37 1 40 20 38 1 41 24 39 1 42 27 40 1 43 27 41 1 @SUBSTRUCTURE 1 noname 1