@MOLECULE DB04587 49 50 1 SMALL USER_CHARGES @ATOM 1 P1 -4.7378 -3.1986 -2.0689 P 1 noname 0.0149 2 O1 -5.6126 -2.3541 -2.8404 O.2 1 noname -0.1967 3 O2 -3.8745 -2.3281 -1.1369 O.3 1 noname -0.1525 4 O3 -5.5789 -4.1751 -1.2259 O.3 1 noname -0.1645 5 O4 -3.8245 -3.9956 -3.0187 O.3 1 noname -0.1645 6 C1 -3.0119 -3.1608 -0.3761 C.3 1 noname 0.0914 7 C2 -2.1541 -2.2960 0.5499 C.3 1 noname 0.1127 8 O5 -3.0018 -1.5563 1.4314 O.3 1 noname -0.3508 9 C3 -1.2325 -3.1962 1.3815 C.3 1 noname 0.1127 10 C4 -2.0835 -1.2204 2.4756 C.3 1 noname 0.1517 11 O6 0.0867 -3.1339 0.8598 O.3 1 noname -0.3873 12 C5 -1.2739 -2.5105 2.7405 C.3 1 noname 0.1265 13 N1 -2.7867 -0.5745 3.5551 N.3 1 noname 0.0585 14 O7 0.0456 -2.1680 3.1381 O.3 1 noname -0.3711 15 C6 -2.8787 0.7985 3.4807 C.2 1 noname 0.1096 16 C7 -3.3811 -1.2718 4.6016 C.2 1 noname -0.0386 17 C8 0.0071 -1.5285 4.4054 C.3 1 noname 0.0474 18 O8 -2.3605 1.4295 2.5343 O.2 1 noname -0.2474 19 N2 -3.5568 1.4499 4.4779 N.2 1 noname -0.1273 20 C9 -4.0788 -0.6301 5.6580 C.2 1 noname 0.0284 21 C10 1.4287 -1.1595 4.8339 C.3 1 noname -0.0298 22 C11 -4.1366 0.7840 5.5346 C.2 1 noname 0.0445 23 C12 -4.6825 -1.3573 6.7708 C.3 1 noname -0.0346 24 C13 1.3872 -0.4705 6.1993 C.3 1 noname -0.0540 25 O9 -4.7801 1.4973 6.4830 O.3 1 noname -0.2561 26 C14 2.8089 -0.1014 6.6278 C.3 1 noname -0.0653 27 H1 -5.4303 -4.0026 -0.2933 H 1 noname 0.2283 28 H2 -3.2141 -4.5283 -2.5036 H 1 noname 0.2283 29 H3 -3.6688 -3.7706 0.2441 H 1 noname 0.0605 30 H4 -2.3517 -3.6359 -1.1018 H 1 noname 0.0605 31 H5 -1.5890 -1.5567 -0.0178 H 1 noname 0.0657 32 H6 -1.4628 -4.2616 1.3780 H 1 noname 0.0657 33 H7 -1.4068 -0.4033 2.2254 H 1 noname 0.0816 34 H8 0.7161 -3.1042 1.5841 H 1 noname 0.2106 35 H9 -1.6392 -3.1382 3.5533 H 1 noname 0.0674 36 H10 -3.2973 -2.3586 4.5936 H 1 noname 0.0762 37 H11 -0.5488 -0.6042 4.2479 H 1 noname 0.0566 38 H12 -0.3703 -2.2800 5.0990 H 1 noname 0.0566 39 H13 1.9693 -2.0961 4.9703 H 1 noname 0.0290 40 H14 1.7908 -0.4203 4.1193 H 1 noname 0.0290 41 H15 -4.5886 -2.4294 6.5977 H 1 noname 0.0281 42 H16 -4.1725 -1.0928 7.6971 H 1 noname 0.0281 43 H17 -5.7370 -1.0928 6.8483 H 1 noname 0.0281 44 H18 0.8466 0.4661 6.0629 H 1 noname 0.0264 45 H19 1.0251 -1.2096 6.9139 H 1 noname 0.0264 46 H20 -4.5067 1.1943 7.3519 H 1 noname 0.2199 47 H21 2.8679 -0.0861 7.7161 H 1 noname 0.0230 48 H22 3.5094 -0.8391 6.2363 H 1 noname 0.0230 49 H23 3.0621 0.8838 6.2363 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 2 21 17 21 1 22 19 22 2 23 20 23 1 24 20 22 1 25 21 24 1 26 22 25 1 27 24 26 1 28 4 27 1 29 5 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 21 39 1 41 21 40 1 42 23 41 1 43 23 42 1 44 23 43 1 45 24 44 1 46 24 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 26 49 1 @SUBSTRUCTURE 1 noname 1