@MOLECULE DB02930 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 8.8299 0.8743 6.5968 S.2 1 noname 0.0028 2 P1 9.6502 0.6963 4.8700 P 1 noname 0.0008 3 O1 8.6893 -0.0409 3.9188 O.3 1 noname -0.0499 4 O2 9.9617 2.0939 4.3032 O.3 1 noname -0.1981 5 O3 10.9574 -0.1068 5.0030 O.3 1 noname -0.1981 6 P2 9.3472 -0.1836 2.5338 P 1 noname 0.0998 7 O4 8.4487 -0.8730 1.6443 O.2 1 noname -0.1781 8 O5 9.6587 1.2140 1.9670 O.3 1 noname -0.0214 9 O6 10.6545 -0.9867 2.6667 O.3 1 noname -0.1528 10 P3 10.3166 1.0712 0.5819 P 1 noname 0.0684 11 O7 10.6079 2.3781 0.0519 O.2 1 noname -0.1855 12 O8 9.3558 0.3340 -0.3693 O.3 1 noname -0.1455 13 O9 11.6239 0.2682 0.7149 O.3 1 noname -0.1575 14 C1 9.9624 0.2024 -1.6464 C.3 1 noname 0.0915 15 C2 9.0078 -0.5300 -2.5915 C.3 1 noname 0.1130 16 O10 7.8136 0.2036 -2.7130 O.3 1 noname -0.3483 17 C3 9.6317 -0.6086 -3.9865 C.3 1 noname 0.1127 18 C4 7.3007 -0.2444 -3.9560 C.3 1 noname 0.1590 19 O11 10.0014 -1.9511 -4.2647 O.3 1 noname -0.3873 20 C5 8.4933 -0.1920 -4.9136 C.3 1 noname 0.1258 21 N1 6.1209 0.4834 -4.3065 N.3 1 noname 0.0257 22 O12 8.3280 -1.1703 -5.9295 O.3 1 noname -0.3857 23 C6 5.0118 0.5550 -3.5365 C.2 1 noname 0.1238 24 C7 5.8837 1.2543 -5.4109 C.2 1 noname -0.0362 25 N2 4.6955 -0.0233 -2.3380 N.2 1 noname -0.2441 26 C8 4.1436 1.4289 -4.2072 C.2 1 noname 0.0254 27 N3 4.6743 1.8375 -5.3542 N.2 1 noname -0.2172 28 C9 3.4905 0.2787 -1.7501 C.2 1 noname 0.0503 29 C10 2.9135 1.7392 -3.5961 C.2 1 noname 0.0729 30 N4 2.6473 1.1524 -2.3933 N.2 1 noname -0.2575 31 N5 2.0401 2.5765 -4.1721 N.3 1 noname -0.1031 32 H1 10.0989 2.7095 5.0270 H 1 noname 0.2259 33 H2 11.1625 -0.2327 5.9323 H 1 noname 0.2259 34 H3 10.8596 -1.1127 3.5961 H 1 noname 0.2283 35 H4 11.8290 0.1422 1.6442 H 1 noname 0.2283 36 H5 10.0876 1.2205 -2.0152 H 1 noname 0.0605 37 H6 10.8351 -0.4317 -1.4899 H 1 noname 0.0605 38 H7 8.7374 -1.5064 -2.1893 H 1 noname 0.0657 39 H8 10.5566 -0.0459 -4.1126 H 1 noname 0.0657 40 H9 6.8725 -1.2454 -3.9031 H 1 noname 0.0853 41 H10 10.1318 -2.4246 -3.4399 H 1 noname 0.2106 42 H11 8.6339 0.7348 -5.4698 H 1 noname 0.0674 43 H12 8.3909 -2.0468 -5.5430 H 1 noname 0.2107 44 H13 6.5782 1.3882 -6.2403 H 1 noname 0.1016 45 H14 3.2097 -0.1649 -0.7948 H 1 noname 0.1062 46 H15 2.3163 3.5235 -4.3892 H 1 noname 0.1258 47 H16 1.1057 2.2607 -4.3892 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 6 7 2 7 6 8 1 8 6 9 1 9 8 10 1 10 10 11 2 11 10 12 1 12 10 13 1 13 12 14 1 14 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 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 4 32 1 35 5 33 1 36 9 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 15 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