@MOLECULE DB04754 42 45 1 SMALL USER_CHARGES @ATOM 1 P1 6.7557 0.5034 2.3139 P 1 noname 0.0164 2 O1 7.7811 1.3099 2.9236 O.2 1 noname -0.2294 3 O2 7.3673 -0.8242 1.8291 O.3 1 noname -0.1936 4 O3 5.6500 0.2127 3.3457 O.3 1 noname -0.1936 5 C1 6.1101 1.3131 1.0294 C.3 1 noname 0.1059 6 C2 5.0206 0.4562 0.3816 C.3 1 noname 0.1716 7 O4 3.9936 0.1861 1.3401 O.3 1 noname -0.3411 8 O5 4.5508 1.1000 -0.8058 O.3 1 noname -0.3427 9 C3 2.8591 0.8083 0.7707 C.3 1 noname 0.1328 10 C4 3.1367 0.9565 -0.7048 C.3 1 noname 0.1197 11 C5 2.7538 2.2855 1.1929 C.3 1 noname 0.1582 12 C6 2.3888 2.2566 -1.0490 C.3 1 noname 0.1121 13 O6 1.9568 2.8735 0.1735 O.3 1 noname -0.3484 14 N1 2.3023 2.4212 2.5227 N.3 1 noname 0.0168 15 C7 1.1697 1.9300 -1.9139 C.3 1 noname 0.0722 16 C8 1.0288 2.5037 2.9391 C.2 1 noname 0.0101 17 C9 3.1085 2.4228 3.6054 C.2 1 noname -0.0328 18 O7 0.4795 3.1296 -2.2314 O.3 1 noname -0.3934 19 N2 -0.1392 2.5520 2.2377 N.3 1 noname 0.0740 20 C10 1.0915 2.5084 4.3339 C.2 1 noname 0.0618 21 N3 2.3606 2.4691 4.7334 N.2 1 noname -0.2092 22 C11 -1.3242 2.5946 2.9256 C.2 1 noname -0.0476 23 C12 -0.1357 2.5446 5.0412 C.2 1 noname 0.1449 24 N4 -1.2890 2.5844 4.2952 N.2 1 noname -0.1575 25 N5 -2.4928 2.6450 2.2719 N.3 1 noname -0.1336 26 O8 -0.1678 2.5406 6.2908 O.2 1 noname -0.2466 27 H1 7.6136 -1.3589 2.5874 H 1 noname 0.2259 28 H2 6.0067 0.3064 4.2320 H 1 noname 0.2259 29 H3 5.5971 2.1964 1.4099 H 1 noname 0.0471 30 H4 6.8863 1.4180 0.2713 H 1 noname 0.0471 31 H5 5.3466 -0.5285 0.0466 H 1 noname 0.0931 32 H6 2.0296 0.1714 1.0780 H 1 noname 0.0678 33 H7 2.8876 0.1261 -1.3655 H 1 noname 0.0662 34 H8 3.6608 2.8834 1.2815 H 1 noname 0.0852 35 H9 3.0339 2.9781 -1.5503 H 1 noname 0.0657 36 H10 1.5266 1.5389 -2.8667 H 1 noname 0.0591 37 H11 0.4747 1.3456 -1.3109 H 1 noname 0.0591 38 H12 4.1976 2.3916 3.5736 H 1 noname 0.1016 39 H13 0.2230 3.5754 -1.4208 H 1 noname 0.2101 40 H14 -0.1268 2.5563 1.2278 H 1 noname 0.0676 41 H15 -2.8955 3.5379 2.0255 H 1 noname 0.1257 42 H16 -2.9710 1.7902 2.0255 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 5 1 6 6 7 1 7 6 8 1 8 9 7 1 9 10 8 1 10 9 11 1 11 9 10 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 2 22 17 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 22 24 2 27 22 25 1 28 23 26 2 29 23 24 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 25 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1