@MOLECULE DB03830 40 42 1 SMALL USER_CHARGES @ATOM 1 P1 8.9046 5.9233 -0.6607 P 1 noname 0.0449 2 O1 8.0178 6.9621 -1.1168 O.2 1 noname -0.1905 3 O2 9.1638 4.9292 -1.8080 O.3 1 noname -0.0608 4 O3 8.2598 5.1819 0.5251 O.3 1 noname -0.1607 5 O4 10.2387 6.5478 -0.2115 O.3 1 noname -0.1607 6 C1 9.9715 3.8658 -1.6102 C.2 1 noname 0.1234 7 O5 10.9130 3.9398 -0.7913 O.2 1 noname -0.2486 8 C2 9.7562 2.6885 -2.3171 C.2 1 noname -0.0356 9 C3 9.1997 2.7340 -3.5900 C.2 1 noname -0.0037 10 C4 10.0973 1.4656 -1.7510 C.2 1 noname -0.0037 11 C5 8.9844 1.5567 -4.2969 C.2 1 noname -0.0488 12 C6 9.8820 0.2883 -2.4579 C.2 1 noname -0.0488 13 C7 9.3255 0.3338 -3.7308 C.2 1 noname -0.0051 14 N1 9.1179 -0.8011 -4.4123 N.3 1 noname -0.1369 15 C8 9.5407 -1.8995 -3.6359 C.3 1 noname 0.0440 16 C9 9.3146 -3.1361 -4.3783 C.2 1 noname 0.0514 17 N2 9.9224 -3.3386 -5.5871 N.2 1 noname -0.1812 18 C10 8.4653 -4.1378 -3.8568 C.2 1 noname 0.0566 19 C11 9.7404 -4.4795 -6.3170 C.2 1 noname 0.1155 20 N3 8.2781 -5.2851 -4.5837 N.2 1 noname -0.1850 21 C12 8.8757 -5.5149 -5.8001 C.2 1 noname 0.1243 22 C13 10.3641 -4.6946 -7.5642 C.2 1 noname 0.0915 23 N4 8.6669 -6.6693 -6.4972 N.2 1 noname -0.1799 24 O6 11.1239 -3.8394 -8.0679 O.2 1 noname -0.2748 25 N5 10.1051 -5.8688 -8.1945 N.3 1 noname 0.0513 26 C14 9.2836 -6.8588 -7.7092 C.2 1 noname -0.0737 27 N6 9.0887 -7.9869 -8.4057 N.3 1 noname -0.1230 28 H1 8.3340 4.2345 0.3887 H 1 noname 0.2283 29 H2 10.2767 6.5657 0.7476 H 1 noname 0.2283 30 H3 8.9322 3.6929 -4.0339 H 1 noname 0.0631 31 H4 10.5337 1.4299 -0.7528 H 1 noname 0.0631 32 H5 8.5480 1.5924 -5.2951 H 1 noname 0.0639 33 H6 10.1495 -0.6706 -2.0140 H 1 noname 0.0639 34 H7 8.7172 -0.8244 -5.3391 H 1 noname 0.1285 35 H8 10.6178 -1.7868 -3.5115 H 1 noname 0.0499 36 H9 8.8905 -1.9214 -2.7613 H 1 noname 0.0499 37 H10 7.9574 -4.0261 -2.8989 H 1 noname 0.0860 38 H11 10.5548 -6.0162 -9.0867 H 1 noname 0.1400 39 H12 8.1533 -8.2630 -8.6681 H 1 noname 0.1268 40 H13 9.8771 -8.5609 -8.6681 H 1 noname 0.1268 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 19 22 1 23 20 21 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 2 28 25 26 1 29 26 27 1 30 4 28 1 31 5 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 18 37 1 40 25 38 1 41 27 39 1 42 27 40 1 @SUBSTRUCTURE 1 noname 1