@MOLECULE DB03146 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -4.7667 3.6606 -2.4953 S.3 1 noname 0.0585 2 P1 -3.6836 2.2098 -3.1344 P 1 noname 0.0228 3 C1 -4.5691 3.8174 -0.7838 C.2 1 noname 0.1202 4 O1 -4.0898 0.9876 -2.4903 O.2 1 noname -0.2175 5 O2 -2.2045 2.4928 -2.8122 O.3 1 noname -0.1827 6 O3 -3.8595 2.0702 -4.6579 O.3 1 noname -0.1827 7 N1 -3.7403 2.9829 -0.0772 N.2 1 noname -0.1473 8 C2 -5.2514 4.8075 -0.0507 C.2 1 noname 0.1621 9 C3 -3.5469 3.0532 1.2797 C.2 1 noname 0.1956 10 N2 -6.0883 5.7643 -0.4557 N.2 1 noname -0.1754 11 C4 -5.0686 4.8651 1.3337 C.2 1 noname 0.1481 12 N3 -4.2245 4.0019 1.9958 N.2 1 noname -0.0261 13 C5 -6.4481 6.4069 0.6664 C.2 1 noname 0.0277 14 N4 -5.8633 5.8605 1.7623 N.3 1 noname 0.0911 15 C6 -6.0375 6.2077 3.1492 C.3 1 noname 0.1623 16 O4 -6.5408 5.0936 3.8714 O.3 1 noname -0.3481 17 C7 -6.9989 7.3574 3.5122 C.3 1 noname 0.1259 18 C8 -6.7673 5.6580 5.1589 C.3 1 noname 0.1130 19 O5 -6.3094 8.5958 3.4269 O.3 1 noname -0.3857 20 C9 -7.3373 7.0657 4.9625 C.3 1 noname 0.1127 21 C10 -7.7791 4.7999 5.9211 C.3 1 noname 0.0914 22 O6 -6.6456 7.9779 5.8026 O.3 1 noname -0.3873 23 O7 -7.2693 3.4824 6.0648 O.3 1 noname -0.1525 24 P2 -8.2877 2.6187 6.8320 P 1 noname 0.0149 25 O8 -7.7706 1.2826 6.9777 O.2 1 noname -0.1967 26 O9 -9.6140 2.5734 6.0508 O.3 1 noname -0.1645 27 O10 -8.5326 3.2291 8.2245 O.3 1 noname -0.1645 28 H1 -2.0831 2.5160 -1.8602 H 1 noname 0.2268 29 H2 -3.8867 1.1398 -4.8930 H 1 noname 0.2268 30 H3 -2.8654 2.3660 1.7810 H 1 noname 0.1506 31 H4 -4.1036 4.0640 2.9966 H 1 noname 0.2958 32 H5 -7.1260 7.2602 0.6852 H 1 noname 0.1018 33 H6 -5.0042 6.4570 3.3906 H 1 noname 0.0854 34 H7 -7.8589 7.4905 2.8558 H 1 noname 0.0674 35 H8 -5.8053 5.6684 5.6713 H 1 noname 0.0657 36 H9 -6.1275 8.9224 4.3111 H 1 noname 0.2107 37 H10 -8.3847 7.1992 5.2333 H 1 noname 0.0657 38 H11 -7.8594 5.1928 6.9347 H 1 noname 0.0605 39 H12 -8.6713 4.7006 5.3028 H 1 noname 0.0605 40 H13 -6.8133 7.7568 6.7216 H 1 noname 0.2106 41 H14 -10.3485 2.5484 6.6684 H 1 noname 0.2283 42 H15 -8.6457 2.5249 8.8671 H 1 noname 0.2283 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 2 6 1 6 3 7 2 7 3 8 1 8 7 9 1 9 8 10 1 10 8 11 2 11 9 12 2 12 10 13 2 13 11 14 1 14 11 12 1 15 13 14 1 16 15 14 1 17 15 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 18 20 1 24 20 22 1 25 21 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 24 27 1 30 5 28 1 31 6 29 1 32 9 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 26 41 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1