@MOLECULE DB03230 46 48 1 SMALL USER_CHARGES @ATOM 1 P1 6.7878 0.7293 0.6788 P 1 noname 0.0194 2 O1 7.5866 1.3599 1.6976 O.2 1 noname -0.1953 3 O2 5.7843 -0.2356 1.3373 O.3 1 noname -0.1516 4 O3 6.0215 1.8056 -0.1123 O.3 1 noname -0.1535 5 O4 7.7034 -0.0567 -0.2781 O.3 1 noname -0.1636 6 C1 4.9967 -0.8576 0.3327 C.3 1 noname 0.0915 7 C2 6.9468 2.6953 -0.7195 C.3 1 noname 0.0622 8 C3 3.9997 -1.8162 0.9869 C.3 1 noname 0.1130 9 C4 6.1855 3.7647 -1.5055 C.3 1 noname -0.0314 10 O5 3.1633 -1.0982 1.8611 O.3 1 noname -0.3483 11 C5 3.1032 -2.4323 -0.0892 C.3 1 noname 0.1127 12 C6 7.1824 4.7233 -2.1597 C.3 1 noname -0.0632 13 C7 2.0176 -1.9285 1.9441 C.3 1 noname 0.1590 14 O6 3.4263 -3.8063 -0.2448 O.3 1 noname -0.3873 15 C8 1.6993 -2.3029 0.4948 C.3 1 noname 0.1258 16 N1 0.9940 -1.2992 2.7193 N.3 1 noname 0.0257 17 O7 1.0550 -3.5679 0.4632 O.3 1 noname -0.3857 18 C9 1.1515 -0.8824 3.9958 C.2 1 noname 0.1238 19 C10 -0.2791 -0.9634 2.3498 C.2 1 noname -0.0362 20 N2 2.2091 -0.9687 4.8589 N.2 1 noname -0.2441 21 C11 -0.0545 -0.2530 4.3378 C.2 1 noname 0.0254 22 N3 -0.9253 -0.3203 3.3371 N.2 1 noname -0.2172 23 C12 2.1012 -0.3966 6.1039 C.2 1 noname 0.0503 24 C13 -0.1559 0.3369 5.6124 C.2 1 noname 0.0729 25 N4 0.9295 0.2409 6.4338 N.2 1 noname -0.2575 26 N5 -1.2724 0.9666 6.0027 N.3 1 noname -0.1031 27 H1 8.3204 -0.5863 0.2323 H 1 noname 0.2283 28 H2 4.4323 -0.0509 -0.1351 H 1 noname 0.0605 29 H3 5.6949 -1.4490 -0.2596 H 1 noname 0.0605 30 H4 7.4627 3.1861 0.1058 H 1 noname 0.0576 31 H5 7.5088 2.0897 -1.4305 H 1 noname 0.0576 32 H6 4.5176 -2.5624 1.5894 H 1 noname 0.0657 33 H7 5.6661 3.2506 -2.3143 H 1 noname 0.0287 34 H8 5.6200 4.3470 -0.7780 H 1 noname 0.0287 35 H9 3.2256 -2.0149 -1.0887 H 1 noname 0.0657 36 H10 7.7359 5.2555 -1.3861 H 1 noname 0.0231 37 H11 7.8777 4.1571 -2.7795 H 1 noname 0.0231 38 H12 6.6440 5.4402 -2.7795 H 1 noname 0.0231 39 H13 2.1775 -2.8128 2.5610 H 1 noname 0.0853 40 H14 3.5218 -4.2124 0.6198 H 1 noname 0.2106 41 H15 1.0091 -1.6496 -0.0391 H 1 noname 0.0674 42 H16 0.9007 -3.8709 1.3610 H 1 noname 0.2107 43 H17 -0.7268 -1.1829 1.3805 H 1 noname 0.1016 44 H18 2.9267 -0.4473 6.8139 H 1 noname 0.1062 45 H19 -1.2635 1.9658 6.1498 H 1 noname 0.1258 46 H20 -2.1229 0.4421 6.1498 H 1 noname 0.1258 @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 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 11 15 1 15 13 16 1 16 13 15 1 17 15 17 1 18 16 18 1 19 16 19 1 20 18 20 2 21 18 21 1 22 19 22 2 23 20 23 1 24 21 24 2 25 21 22 1 26 23 25 2 27 24 26 1 28 24 25 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 19 43 1 46 23 44 1 47 26 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1