@MOLECULE DB04691 50 52 1 SMALL USER_CHARGES @ATOM 1 P1 -4.7498 -3.2259 -2.2575 P 1 noname 0.0149 2 O1 -5.6005 -2.3710 -3.0443 O.2 1 noname -0.1967 3 O2 -3.9179 -2.3685 -1.2857 O.3 1 noname -0.1525 4 O3 -5.6162 -4.2153 -1.4563 O.3 1 noname -0.1645 5 O4 -3.8055 -4.0082 -3.1891 O.3 1 noname -0.1645 6 C1 -3.0790 -3.2116 -0.5099 C.3 1 noname 0.0914 7 C2 -2.2519 -2.3592 0.4562 C.3 1 noname 0.1127 8 O5 -3.1267 -1.6384 1.3146 O.3 1 noname -0.3508 9 C3 -1.3629 -3.2406 1.3354 C.3 1 noname 0.1127 10 C4 -2.2537 -1.2494 2.3751 C.3 1 noname 0.1517 11 O6 -0.0556 -3.3526 0.7722 O.3 1 noname -0.3873 12 C5 -1.3883 -2.5089 2.6835 C.3 1 noname 0.1266 13 N1 -2.9457 -0.5986 3.4564 N.3 1 noname 0.0585 14 O7 -0.0513 -2.2930 3.1624 O.3 1 noname -0.3694 15 C6 -2.9385 0.7780 3.4128 C.2 1 noname 0.1096 16 C7 -3.6103 -1.2696 4.4926 C.2 1 noname -0.0386 17 C8 -0.1213 -1.9760 4.5371 C.3 1 noname 0.0635 18 O8 -2.3379 1.3871 2.5013 O.2 1 noname -0.2474 19 N2 -3.6099 1.4666 4.3989 N.2 1 noname -0.1273 20 C9 -4.2965 -0.5933 5.5357 C.2 1 noname 0.0284 21 C10 1.2204 -1.5072 5.0779 C.3 1 noname -0.0416 22 C11 -4.2673 0.8278 5.4270 C.2 1 noname 0.0445 23 C12 -4.9729 -1.2924 6.6245 C.3 1 noname -0.0346 24 N3 1.2202 -0.4583 6.0562 N.3 1 noname -0.0441 25 O9 -4.9026 1.5693 6.3592 O.3 1 noname -0.2561 26 C13 2.3432 -0.1880 6.7184 C.2 1 noname -0.0485 27 C14 0.2787 0.4378 6.4345 C.2 1 noname -0.0711 28 N4 2.1196 0.8230 7.5787 N.2 1 noname -0.2422 29 C15 0.8538 1.2297 7.4234 C.2 1 noname 0.0081 30 H1 -5.4860 -4.0667 -0.5169 H 1 noname 0.2283 31 H2 -3.1877 -4.5201 -2.6620 H 1 noname 0.2283 32 H3 -3.7549 -3.8309 0.0797 H 1 noname 0.0605 33 H4 -2.3955 -3.6754 -1.2212 H 1 noname 0.0605 34 H5 -1.6654 -1.6282 -0.1004 H 1 noname 0.0657 35 H6 -1.6383 -4.2932 1.4014 H 1 noname 0.0657 36 H7 -1.6494 -0.3879 2.0908 H 1 noname 0.0816 37 H8 0.5930 -3.4081 1.4777 H 1 noname 0.2106 38 H9 -1.7548 -3.0570 3.5516 H 1 noname 0.0674 39 H10 -3.5927 -2.3594 4.4869 H 1 noname 0.0762 40 H11 -0.8125 -1.1353 4.5963 H 1 noname 0.0583 41 H12 -0.3646 -2.9173 5.0300 H 1 noname 0.0583 42 H13 1.6466 -2.3572 5.6108 H 1 noname 0.0496 43 H14 1.7528 -1.0715 4.2324 H 1 noname 0.0496 44 H15 -4.8816 -2.3686 6.4775 H 1 noname 0.0281 45 H16 -4.5151 -1.0153 7.5741 H 1 noname 0.0281 46 H17 -6.0270 -1.0153 6.6347 H 1 noname 0.0281 47 H18 -4.6466 1.2705 7.2348 H 1 noname 0.2199 48 H19 3.2904 -0.7091 6.5791 H 1 noname 0.1015 49 H20 -0.7304 0.5071 6.0283 H 1 noname 0.0808 50 H21 0.3876 2.0386 7.9860 H 1 noname 0.0853 @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 24 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 21 42 1 45 21 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1