@MOLECULE DB04460 52 53 1 SMALL USER_CHARGES @ATOM 1 P1 0.5061 4.8121 0.3123 P 1 noname 0.0149 2 O1 -0.3773 5.1011 1.4121 O.2 1 noname -0.1967 3 O2 0.5862 3.2882 0.1049 O.3 1 noname -0.1525 4 O3 -0.0336 5.4766 -0.9679 O.3 1 noname -0.1645 5 O4 1.9104 5.3623 0.6235 O.3 1 noname -0.1645 6 C1 1.4573 3.0032 -0.9797 C.3 1 noname 0.0915 7 C2 1.5377 1.4733 -1.1879 C.3 1 noname 0.1141 8 O5 0.2487 0.8770 -1.4867 O.3 1 noname -0.3353 9 C3 2.4276 1.0890 -2.3828 C.3 1 noname 0.1139 10 C4 0.0800 0.7980 -2.9163 C.3 1 noname 0.2665 11 O6 3.4985 0.2836 -1.8928 O.3 1 noname -0.3873 12 C5 1.4818 0.3429 -3.3817 C.3 1 noname 0.1411 13 N1 -0.3848 1.9973 -3.4271 N.2 1 noname -0.1839 14 C6 -1.1321 -0.0841 -3.2520 C.2 1 noname 0.1139 15 O7 1.6753 -1.0801 -3.3498 O.3 1 noname -0.3845 16 C7 -1.6346 2.0117 -3.6901 C.2 1 noname 0.0027 17 O8 -1.1873 -1.3318 -3.3039 O.2 1 noname -0.2670 18 N2 -2.1707 0.8460 -3.4884 N.3 1 noname 0.0857 19 O9 -2.2956 3.0734 -4.1121 O.3 1 noname -0.2487 20 C8 -3.5508 0.5575 -3.5027 C.3 1 noname 0.0145 21 C9 -4.1228 0.7312 -2.0943 C.3 1 noname -0.0373 22 C10 -5.6203 0.4182 -2.1099 C.3 1 noname -0.0243 23 C11 -6.1923 0.5919 -0.7015 C.3 1 noname 0.1231 24 N3 -7.6233 0.2928 -0.7163 N.3 1 noname -0.1192 25 C12 -5.9873 1.9682 -0.2593 C.2 1 noname 0.1451 26 O10 -8.1287 0.4463 0.5282 O.3 1 noname -0.3453 27 C13 -7.8285 -1.0853 -1.1591 C.3 1 noname 0.1194 28 O11 -5.3124 2.2011 0.7668 O.2 1 noname -0.2487 29 O12 -6.5267 2.9893 -0.9586 O.3 1 noname -0.2133 30 O13 -9.2184 -1.3758 -1.1735 O.3 1 noname -0.3788 31 H1 -0.2974 4.7983 -1.5938 H 1 noname 0.2283 32 H2 2.0319 5.4099 1.5746 H 1 noname 0.2283 33 H3 0.9788 3.4416 -1.8555 H 1 noname 0.0605 34 H4 2.4381 3.3557 -0.6608 H 1 noname 0.0605 35 H5 1.8912 1.0682 -0.2397 H 1 noname 0.0657 36 H6 2.9637 1.9071 -2.8638 H 1 noname 0.0658 37 H7 3.4903 0.2898 -0.9329 H 1 noname 0.2106 38 H8 1.6681 0.5004 -4.4440 H 1 noname 0.0686 39 H9 1.7157 -1.3772 -2.4378 H 1 noname 0.2108 40 H10 -2.6088 3.5765 -3.3569 H 1 noname 0.2209 41 H11 -3.9972 1.3152 -4.1466 H 1 noname 0.0441 42 H12 -3.6224 -0.4966 -3.7709 H 1 noname 0.0441 43 H13 -3.6498 -0.0245 -1.4672 H 1 noname 0.0280 44 H14 -4.0246 1.7873 -1.8429 H 1 noname 0.0280 45 H15 -6.0933 1.1740 -2.7370 H 1 noname 0.0289 46 H16 -5.7184 -0.6379 -2.3613 H 1 noname 0.0289 47 H17 -5.7123 -0.0710 0.0184 H 1 noname 0.0601 48 H18 -8.2870 -0.4166 0.9180 H 1 noname 0.2378 49 H19 -7.4930 -1.1461 -2.1944 H 1 noname 0.0760 50 H20 -7.3881 -1.7369 -0.4043 H 1 noname 0.0760 51 H21 -6.8735 3.6458 -0.3501 H 1 noname 0.2213 52 H22 -9.5406 -1.4432 -0.2717 H 1 noname 0.2119 @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 14 1 14 10 12 1 15 12 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 16 19 1 20 16 18 1 21 18 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 24 26 1 28 24 27 1 29 25 28 2 30 25 29 1 31 27 30 1 32 4 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 9 36 1 38 11 37 1 39 12 38 1 40 15 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 26 48 1 50 27 49 1 51 27 50 1 52 29 51 1 53 30 52 1 @SUBSTRUCTURE 1 noname 1