@MOLECULE DB01864 48 50 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 0.1577 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 0.1257 21 N1 6.1209 0.4834 -4.3065 N.3 1 noname -0.0064 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 -0.0115 24 C7 5.8837 1.2543 -5.4109 C.2 1 noname -0.0358 25 N2 4.6955 -0.0233 -2.3380 N.3 1 noname 0.0929 26 C8 4.1436 1.4289 -4.2072 C.2 1 noname 0.0554 27 N3 4.6743 1.8375 -5.3542 N.2 1 noname -0.2138 28 C9 3.4905 0.2787 -1.7501 C.2 1 noname 0.0423 29 C10 2.9135 1.7392 -3.5961 C.2 1 noname 0.0561 30 N4 2.6473 1.1524 -2.3933 N.2 1 noname -0.1701 31 N5 3.1546 -0.2525 -0.6064 N.2 1 noname -0.2387 32 O13 2.0336 2.5828 -4.1764 O.3 1 noname -0.2485 33 H1 10.0989 2.7095 5.0270 H 1 noname 0.2259 34 H2 11.1625 -0.2327 5.9323 H 1 noname 0.2259 35 H3 10.8596 -1.1127 3.5961 H 1 noname 0.2283 36 H4 11.8290 0.1422 1.6442 H 1 noname 0.2283 37 H5 10.0876 1.2205 -2.0152 H 1 noname 0.0605 38 H6 10.8351 -0.4317 -1.4899 H 1 noname 0.0605 39 H7 8.7374 -1.5064 -2.1893 H 1 noname 0.0657 40 H8 10.5566 -0.0459 -4.1126 H 1 noname 0.0657 41 H9 6.8725 -1.2454 -3.9031 H 1 noname 0.0852 42 H10 10.1318 -2.4246 -3.4399 H 1 noname 0.2106 43 H11 8.6339 0.7348 -5.4698 H 1 noname 0.0674 44 H12 8.3909 -2.0468 -5.5430 H 1 noname 0.2107 45 H13 6.5782 1.3882 -6.2403 H 1 noname 0.1016 46 H14 5.3404 -0.6621 -1.8950 H 1 noname 0.0682 47 H15 3.1771 -1.2593 -0.6833 H 1 noname 0.1893 48 H16 1.5442 3.0520 -3.4968 H 1 noname 0.2199 @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 1 26 23 26 2 27 24 27 2 28 25 28 1 29 26 29 1 30 26 27 1 31 28 30 1 32 28 31 2 33 29 32 1 34 29 30 2 35 4 33 1 36 5 34 1 37 9 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 22 44 1 47 24 45 1 48 25 46 1 49 31 47 1 50 32 48 1 @SUBSTRUCTURE 1 noname 1