@MOLECULE DB04005 44 45 1 SMALL USER_CHARGES @ATOM 1 P1 -5.7390 -3.0017 0.4498 P 1 noname 0.1090 2 O1 -7.0974 -2.9484 1.0382 O.2 1 noname -0.1763 3 O2 -5.9110 -2.8126 -1.1358 O.3 1 noname -0.0201 4 O3 -4.8745 -1.9328 1.2948 O.3 1 noname -0.0210 5 O4 -5.2296 -4.4767 0.7643 O.3 1 noname -0.1517 6 P2 -4.6961 -3.1971 -2.1301 P 1 noname 0.0686 7 P3 -3.6698 -1.1496 0.6919 P 1 noname 0.0637 8 O5 -5.2074 -3.2972 -3.5119 O.2 1 noname -0.1855 9 O6 -3.6399 -2.0348 -2.0142 O.3 1 noname -0.1455 10 O7 -4.1086 -4.6121 -1.7251 O.3 1 noname -0.1575 11 O8 -3.1129 -0.2791 1.6948 O.2 1 noname -0.1869 12 O9 -4.1511 -0.3104 -0.5064 O.3 1 noname -0.1584 13 O10 -2.5935 -2.1456 0.2217 O.3 1 noname -0.1584 14 C1 -2.2994 -2.4147 -2.2657 C.3 1 noname 0.0915 15 C2 -1.3898 -1.2918 -1.7675 C.3 1 noname 0.1127 16 O11 -1.8876 0.0262 -2.0359 O.3 1 noname -0.3509 17 C3 -0.0277 -1.3941 -2.4515 C.3 1 noname 0.1124 18 C4 -0.7320 0.8608 -1.9386 C.3 1 noname 0.1509 19 O12 0.8449 -2.1408 -1.6053 O.3 1 noname -0.3873 20 C5 0.3564 0.0684 -2.6858 C.3 1 noname 0.1230 21 N1 -0.9903 2.2053 -2.3857 N.3 1 noname 0.0360 22 O13 1.6687 0.3384 -2.2370 O.3 1 noname -0.3860 23 C6 -0.9942 2.6250 -3.7115 C.2 1 noname 0.0299 24 C7 -1.2925 3.0758 -1.3712 C.2 1 noname -0.0415 25 O14 -0.7560 1.8926 -4.6922 O.2 1 noname -0.2797 26 N2 -1.2858 3.9265 -3.9983 N.3 1 noname 0.0788 27 C8 -1.6113 4.4228 -1.6483 C.2 1 noname 0.0383 28 C9 -1.5877 4.8107 -3.0071 C.2 1 noname 0.0604 29 O15 -1.8497 5.9959 -3.3071 O.2 1 noname -0.2902 30 H1 -5.1856 -4.6041 1.7148 H 1 noname 0.2283 31 H2 -4.0787 -4.6842 -0.7683 H 1 noname 0.2283 32 H3 -4.4350 -0.8949 -1.2130 H 1 noname 0.2283 33 H4 -2.1671 -2.5403 0.9859 H 1 noname 0.2283 34 H5 -2.1212 -3.2982 -1.6528 H 1 noname 0.0605 35 H6 -2.2067 -2.4758 -3.3500 H 1 noname 0.0605 36 H7 -1.3558 -1.3614 -0.6802 H 1 noname 0.0657 37 H8 0.0472 -1.9747 -3.3710 H 1 noname 0.0657 38 H9 -0.4715 1.0871 -0.9046 H 1 noname 0.0816 39 H10 0.6326 -1.9591 -0.6868 H 1 noname 0.2106 40 H11 0.4732 0.3602 -3.7295 H 1 noname 0.0671 41 H12 1.6843 0.3416 -1.2772 H 1 noname 0.2107 42 H13 -1.2794 2.6985 -0.3487 H 1 noname 0.0759 43 H14 -1.2779 4.2400 -4.9584 H 1 noname 0.1417 44 H15 -1.8625 5.1264 -0.8546 H 1 noname 0.0685 @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 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 18 20 1 22 20 22 1 23 21 23 1 24 21 24 1 25 23 25 2 26 23 26 1 27 24 27 2 28 26 28 1 29 27 28 1 30 28 29 2 31 5 30 1 32 10 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 22 41 1 43 24 42 1 44 26 43 1 45 27 44 1 @SUBSTRUCTURE 1 noname 1