@MOLECULE DB04022 53 55 1 SMALL USER_CHARGES @ATOM 1 P1 7.3243 -0.9063 0.0715 P 1 noname 0.0683 2 O1 8.3700 -1.8809 0.2451 O.2 1 noname -0.1853 3 O2 7.2793 -0.4585 -1.4013 O.3 1 noname -0.0277 4 O3 7.6042 0.3125 0.9702 O.3 1 noname -0.1413 5 O4 5.9711 -1.5305 0.4599 O.3 1 noname -0.1573 6 P2 6.9993 -1.6773 -2.3000 P 1 noname 0.0623 7 C1 6.5731 1.2737 0.7990 C.3 1 noname 0.1319 8 O5 6.9572 -1.2586 -3.6772 O.2 1 noname -0.1871 9 O6 5.6461 -2.3015 -1.9117 O.3 1 noname -0.1585 10 O7 8.1176 -2.7197 -2.1144 O.3 1 noname -0.1585 11 C2 6.8478 2.4699 1.6811 C.3 1 noname 0.1270 12 C3 5.2689 0.7371 1.4018 C.3 1 noname 0.1143 13 O8 8.2502 2.6391 1.8258 O.3 1 noname -0.3856 14 C4 6.2579 1.9775 2.9949 C.3 1 noname 0.1578 15 O9 5.0019 1.4150 2.6337 O.3 1 noname -0.3483 16 C5 4.1170 0.9818 0.4250 C.3 1 noname 0.0915 17 N1 6.2287 3.0082 3.9745 N.3 1 noname -0.0064 18 O10 2.9094 0.4850 0.9831 O.3 1 noname -0.1456 19 C6 7.2555 3.3144 4.7928 C.2 1 noname -0.0115 20 C7 5.2307 3.9111 4.2099 C.2 1 noname -0.0358 21 P3 1.7500 0.7313 -0.0001 P 1 noname 0.0669 22 N2 8.4820 2.7321 4.9679 N.3 1 noname 0.0929 23 C8 6.8548 4.4585 5.4995 C.2 1 noname 0.0554 24 N3 5.6190 4.7989 5.1434 N.2 1 noname -0.2138 25 O11 0.5255 0.2276 0.5658 O.2 1 noname -0.1856 26 O12 2.0392 0.0052 -1.3270 O.3 1 noname -0.0280 27 O13 1.6111 2.2426 -0.2617 O.3 1 noname -0.1575 28 C9 9.3712 3.2914 5.8551 C.2 1 noname 0.0423 29 C10 7.7759 5.0330 6.4074 C.2 1 noname 0.0561 30 P4 2.1782 -1.5061 -1.0655 P 1 noname 0.0623 31 N4 8.9950 4.4202 6.5362 N.2 1 noname -0.1701 32 N5 10.5477 2.7594 6.0447 N.2 1 noname -0.2387 33 O14 7.4666 6.1390 7.1170 O.3 1 noname -0.2485 34 O15 2.4485 -2.1851 -2.3062 O.2 1 noname -0.1871 35 O16 0.8686 -2.0448 -0.4602 O.3 1 noname -0.1585 36 O17 3.3376 -1.7524 -0.0823 O.3 1 noname -0.1585 37 H1 5.8972 -1.5646 1.4164 H 1 noname 0.2283 38 H2 6.5720 1.4689 -0.2733 H 1 noname 0.0671 39 H3 5.5722 -2.3356 -0.9551 H 1 noname 0.2283 40 H4 8.2702 -2.8619 -1.1773 H 1 noname 0.2283 41 H5 6.5054 3.4374 1.3140 H 1 noname 0.0674 42 H6 5.3519 -0.3201 1.6538 H 1 noname 0.0657 43 H7 8.4747 2.6662 2.7588 H 1 noname 0.2107 44 H8 6.8092 1.2158 3.5463 H 1 noname 0.0852 45 H9 3.9741 2.0586 0.3344 H 1 noname 0.0605 46 H10 4.2955 0.3789 -0.4654 H 1 noname 0.0605 47 H11 4.2573 3.9217 3.7196 H 1 noname 0.1016 48 H12 8.7275 1.9009 4.4493 H 1 noname 0.0682 49 H13 1.5681 2.7097 0.5759 H 1 noname 0.2283 50 H14 10.7251 2.6792 7.0358 H 1 noname 0.1893 51 H15 7.5214 5.9429 8.0552 H 1 noname 0.2199 52 H16 0.9254 -2.0215 0.4978 H 1 noname 0.2283 53 H17 3.0132 -1.6835 0.8187 H 1 noname 0.2283 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 14 17 1 17 14 15 1 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 19 23 2 24 20 24 2 25 21 25 2 26 21 26 1 27 21 27 1 28 22 28 1 29 23 29 1 30 23 24 1 31 26 30 1 32 28 31 1 33 28 32 2 34 29 33 1 35 29 31 2 36 30 34 2 37 30 35 1 38 30 36 1 39 5 37 1 40 7 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 16 45 1 48 16 46 1 49 20 47 1 50 22 48 1 51 27 49 1 52 32 50 1 53 33 51 1 54 35 52 1 55 36 53 1 @SUBSTRUCTURE 1 noname 1