@MOLECULE DB02355 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 8.4645 0.7926 1.5621 S.2 1 noname 0.0043 2 P1 6.5585 0.9378 1.2414 P 1 noname 0.0056 3 O1 6.1593 1.4922 -0.2172 O.3 1 noname -0.0489 4 O2 5.9040 -0.5073 1.4028 O.3 1 noname -0.1850 5 O3 5.9574 1.8176 2.4164 O.3 1 noname -0.1972 6 P2 6.7575 2.8196 -0.8769 P 1 noname 0.0997 7 C1 4.4935 -0.3296 1.2992 C.3 1 noname 0.0892 8 O4 6.4828 2.7478 -2.3235 O.2 1 noname -0.1781 9 O5 6.1490 4.2018 -0.3338 O.3 1 noname -0.0224 10 O6 8.3186 2.7921 -0.7785 O.3 1 noname -0.1528 11 C2 3.8197 -1.5770 1.8350 C.3 1 noname 0.1129 12 P3 5.6095 4.3717 1.1081 P 1 noname 0.0635 13 O7 4.1146 -1.7038 3.2170 O.3 1 noname -0.3483 14 C3 2.3124 -1.4874 1.6557 C.3 1 noname 0.1127 15 O8 5.1347 5.7193 1.2872 O.2 1 noname -0.1870 16 O9 6.7389 4.0872 2.1156 O.3 1 noname -0.1585 17 O10 4.4515 3.3840 1.3427 O.3 1 noname -0.1585 18 C4 3.1160 -2.6334 3.6141 C.3 1 noname 0.1590 19 O11 1.9544 -2.2597 0.5139 O.3 1 noname -0.3873 20 C5 1.8250 -2.0692 2.9825 C.3 1 noname 0.1258 21 N1 3.1703 -2.8286 5.0356 N.3 1 noname 0.0257 22 O12 0.8390 -3.0841 2.8512 O.3 1 noname -0.3857 23 C6 4.2545 -3.2957 5.6890 C.2 1 noname 0.1238 24 C7 2.2123 -2.5945 5.9639 C.2 1 noname -0.0362 25 N2 5.4826 -3.6927 5.2487 N.2 1 noname -0.2441 26 C8 3.9192 -3.3023 7.0374 C.2 1 noname 0.0254 27 N3 2.6626 -2.8835 7.2010 N.2 1 noname -0.2172 28 C9 6.4484 -4.1049 6.1243 C.2 1 noname 0.0503 29 C10 4.9207 -3.7160 7.9391 C.2 1 noname 0.0729 30 N4 6.1412 -4.1014 7.4580 N.2 1 noname -0.2575 31 N5 4.6725 -3.7172 9.2541 N.3 1 noname -0.1031 32 H1 5.6075 1.2420 3.1004 H 1 noname 0.2259 33 H2 4.2454 0.4997 1.9616 H 1 noname 0.0604 34 H3 4.2767 -0.2595 0.2333 H 1 noname 0.0604 35 H4 8.5810 2.7874 0.1450 H 1 noname 0.2283 36 H5 4.2156 -2.4665 1.3448 H 1 noname 0.0657 37 H6 1.8696 -0.5216 1.4121 H 1 noname 0.0657 38 H7 6.3994 4.1728 3.0095 H 1 noname 0.2283 39 H8 4.3158 3.2682 2.2859 H 1 noname 0.2283 40 H9 3.3044 -3.6610 3.3031 H 1 noname 0.0853 41 H10 2.0208 -3.1937 0.7257 H 1 noname 0.2106 42 H11 1.2562 -1.3534 3.5759 H 1 noname 0.0674 43 H12 0.5587 -3.3726 3.7228 H 1 noname 0.2107 44 H13 1.2115 -2.2226 5.7444 H 1 noname 0.1016 45 H14 7.4289 -4.4249 5.7715 H 1 noname 0.1062 46 H15 5.4383 -3.7176 9.9126 H 1 noname 0.1258 47 H16 3.7193 -3.7176 9.5881 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 12 15 2 15 12 16 1 16 12 17 1 17 13 18 1 18 14 19 1 19 14 20 1 20 18 21 1 21 18 20 1 22 20 22 1 23 21 23 1 24 21 24 1 25 23 25 2 26 23 26 1 27 24 27 2 28 25 28 1 29 26 29 2 30 26 27 1 31 28 30 2 32 29 31 1 33 29 30 1 34 5 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 11 36 1 39 14 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 22 43 1 46 24 44 1 47 28 45 1 48 31 46 1 49 31 47 1 @SUBSTRUCTURE 1 noname 1