@MOLECULE DB01893 55 58 1 SMALL USER_CHARGES @ATOM 1 P1 5.0586 1.9567 2.9120 P 1 noname 0.0669 2 O1 5.1627 3.3608 3.2137 O.2 1 noname -0.1856 3 O2 5.7044 1.6767 1.5423 O.3 1 noname -0.0280 4 O3 3.5742 1.5487 2.8726 O.3 1 noname -0.1456 5 O4 5.7860 1.1429 3.9984 O.3 1 noname -0.1575 6 P2 7.1889 2.0847 1.5817 P 1 noname 0.0623 7 C1 3.4716 0.1640 2.5751 C.3 1 noname 0.0915 8 O5 7.7928 1.8229 0.3009 O.2 1 noname -0.1871 9 O6 7.9163 1.2709 2.6681 O.3 1 noname -0.1585 10 O7 7.3002 3.5864 1.9043 O.3 1 noname -0.1585 11 C2 1.9967 -0.2413 2.5359 C.3 1 noname 0.1130 12 O8 1.3323 0.5021 1.5434 O.3 1 noname -0.3483 13 C3 1.8833 -1.7164 2.1450 C.3 1 noname 0.1127 14 C4 0.2137 -0.3147 1.2424 C.3 1 noname 0.1590 15 O9 1.4556 -2.4723 3.2684 O.3 1 noname -0.3873 16 C5 0.7895 -1.7234 1.0808 C.3 1 noname 0.1258 17 N1 -0.5359 0.2370 0.1568 N.3 1 noname 0.0259 18 O10 -0.2000 -2.6817 1.4255 O.3 1 noname -0.3857 19 C6 -1.0664 1.4806 0.1504 C.2 1 noname 0.1245 20 C7 -0.8284 -0.3221 -1.0564 C.2 1 noname -0.0361 21 N2 -1.0868 2.4677 1.0970 N.2 1 noname -0.2426 22 C8 -1.6345 1.6409 -1.1220 C.2 1 noname 0.0273 23 N3 -1.4998 0.5346 -1.8446 N.2 1 noname -0.2169 24 C9 -1.6639 3.6759 0.7871 C.2 1 noname 0.0508 25 C10 -2.2182 2.8835 -1.4352 C.2 1 noname 0.0743 26 N4 -2.2010 3.8443 -0.4664 N.2 1 noname -0.2554 27 N5 -2.7680 3.1131 -2.6355 N.3 1 noname -0.0900 28 C11 -2.1029 4.1887 -3.2591 C.3 1 noname 0.0266 29 C12 -2.7020 4.4388 -4.5669 C.2 1 noname -0.0486 30 C13 -2.2103 5.4589 -5.3729 C.2 1 noname -0.0531 31 C14 -3.7640 3.6568 -5.0059 C.2 1 noname -0.0531 32 C15 -2.7806 5.6970 -6.6179 C.2 1 noname -0.0594 33 C16 -4.3343 3.8949 -6.2509 C.2 1 noname -0.0594 34 C17 -3.8427 4.9150 -7.0569 C.2 1 noname -0.0613 35 H1 5.5116 1.4498 4.8656 H 1 noname 0.2283 36 H2 3.8794 0.0514 1.5705 H 1 noname 0.0605 37 H3 3.9406 -0.3493 3.4144 H 1 noname 0.0605 38 H4 7.6419 1.5779 3.5353 H 1 noname 0.2283 39 H5 7.3093 3.7093 2.8564 H 1 noname 0.2283 40 H6 1.5063 -0.0117 3.4819 H 1 noname 0.0657 41 H7 2.8187 -2.1894 1.8459 H 1 noname 0.0657 42 H8 -0.5561 -0.2820 2.0134 H 1 noname 0.0853 43 H9 1.5306 -3.4088 3.0713 H 1 noname 0.2106 44 H10 1.0915 -2.0162 0.0753 H 1 noname 0.0674 45 H11 -0.2652 -2.7448 2.3812 H 1 noname 0.2107 46 H12 -0.5578 -1.3334 -1.3600 H 1 noname 0.1016 47 H13 -1.6950 4.4828 1.5193 H 1 noname 0.1062 48 H14 -3.5403 2.5753 -3.0020 H 1 noname 0.1300 49 H15 -2.2955 5.0648 -2.6399 H 1 noname 0.0482 50 H16 -1.0791 3.8554 -3.4285 H 1 noname 0.0482 51 H17 -1.3775 6.0721 -5.0287 H 1 noname 0.0626 52 H18 -4.1496 2.8569 -4.3738 H 1 noname 0.0626 53 H19 -2.3951 6.4970 -7.2500 H 1 noname 0.0622 54 H20 -5.1672 3.2817 -6.5951 H 1 noname 0.0622 55 H21 -4.2899 5.1018 -8.0333 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 16 1 18 16 18 1 19 17 19 1 20 17 20 1 21 19 21 2 22 19 22 1 23 20 23 2 24 21 24 1 25 22 25 2 26 22 23 1 27 24 26 2 28 25 27 1 29 25 26 1 30 27 28 1 31 28 29 1 32 29 30 2 33 29 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 5 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 10 39 1 43 11 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 18 45 1 49 20 46 1 50 24 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 30 51 1 55 31 52 1 56 32 53 1 57 33 54 1 58 34 55 1 @SUBSTRUCTURE 1 noname 1