@MOLECULE DB03041 59 61 1 SMALL USER_CHARGES @ATOM 1 P1 -4.1420 -1.3424 -4.1915 P 1 noname 0.0747 2 O1 -5.0581 -0.7289 -5.1564 O.2 1 noname -0.1837 3 O2 -5.0641 -2.1672 -3.1640 O.3 1 noname -0.0256 4 O3 -3.2612 -0.1665 -3.5477 O.3 1 noname -0.1242 5 O4 -3.1829 -2.3041 -5.0075 O.3 1 noname -0.1563 6 P2 -4.5273 -3.3828 -2.2587 P 1 noname 0.0674 7 C1 -2.9580 -0.1718 -2.1167 C.3 1 noname 0.2016 8 O5 -5.7120 -4.2100 -1.9286 O.2 1 noname -0.1856 9 O6 -3.9223 -2.7809 -0.9062 O.3 1 noname -0.1456 10 O7 -3.5197 -4.2840 -3.0784 O.3 1 noname -0.1575 11 O8 -1.8720 0.8141 -1.8868 O.3 1 noname -0.3323 12 C2 -4.2589 0.0560 -1.2371 C.3 1 noname 0.1343 13 C3 -2.7881 -3.4580 -0.3476 C.3 1 noname 0.0915 14 C4 -1.7345 1.4766 -0.6070 C.3 1 noname 0.1744 15 O9 -5.4122 -0.2296 -2.0149 O.3 1 noname -0.3849 16 C5 -4.3637 1.4931 -0.6660 C.3 1 noname 0.1139 17 C6 -2.0302 -2.4621 0.5618 C.3 1 noname 0.1127 18 C7 -1.0057 0.6095 0.3141 C.2 1 noname 0.1515 19 C8 -3.0603 1.9450 0.0606 C.3 1 noname 0.1186 20 O10 -5.4579 1.5654 0.2361 O.3 1 noname -0.3873 21 O11 -2.8951 -1.6088 1.3267 O.3 1 noname -0.3509 22 C9 -1.1488 -3.1967 1.5751 C.3 1 noname 0.1124 23 O12 0.0746 0.9939 0.8119 O.2 1 noname -0.2442 24 O13 -1.4984 -0.6075 0.6282 O.3 1 noname -0.2098 25 O14 -3.0537 3.3595 0.1849 O.3 1 noname -0.3869 26 C10 -2.0403 -1.0872 2.3537 C.3 1 noname 0.1509 27 O15 0.1763 -3.3080 1.0675 O.3 1 noname -0.3873 28 C11 -1.2625 -2.3307 2.8375 C.3 1 noname 0.1230 29 N1 -2.7359 -0.2950 3.3452 N.3 1 noname 0.0360 30 O16 -0.0160 -2.0095 3.4440 O.3 1 noname -0.3860 31 C12 -2.5951 1.0753 3.2425 C.2 1 noname 0.0299 32 C13 -3.5484 -0.8375 4.3378 C.2 1 noname -0.0415 33 O17 -1.8447 1.5773 2.3780 O.2 1 noname -0.2797 34 N2 -3.2996 1.8762 4.1134 N.3 1 noname 0.0788 35 C14 -4.2751 -0.0465 5.2729 C.2 1 noname 0.0383 36 C15 -4.1154 1.3550 5.0954 C.2 1 noname 0.0604 37 O18 -4.7320 2.1370 5.8510 O.2 1 noname -0.2902 38 H1 -2.6601 -2.8284 -4.3965 H 1 noname 0.2283 39 H2 -2.5438 -1.1467 -1.8597 H 1 noname 0.0961 40 H3 -2.9660 -4.7793 -2.4705 H 1 noname 0.2283 41 H4 -4.2916 -0.6498 -0.4072 H 1 noname 0.0683 42 H5 -3.1959 -4.2513 0.2789 H 1 noname 0.0605 43 H6 -2.1460 -3.7066 -1.1926 H 1 noname 0.0605 44 H7 -1.1312 2.3483 -0.8607 H 1 noname 0.0743 45 H8 -6.1532 -0.4131 -1.4328 H 1 noname 0.2108 46 H9 -4.6027 2.1881 -1.4711 H 1 noname 0.0658 47 H10 -1.4690 -1.7983 -0.0958 H 1 noname 0.0657 48 H11 -3.0834 1.5496 1.0761 H 1 noname 0.0662 49 H12 -5.1307 1.5438 1.1384 H 1 noname 0.2106 50 H13 -1.3815 -4.2459 1.7571 H 1 noname 0.0657 51 H14 -1.5362 -0.7008 1.5829 H 1 noname 0.2214 52 H15 -3.0526 3.5990 1.1146 H 1 noname 0.2107 53 H16 -1.4029 -0.2841 1.9838 H 1 noname 0.0816 54 H17 0.7958 -3.3601 1.7991 H 1 noname 0.2106 55 H18 -1.6977 -2.8530 3.6895 H 1 noname 0.0671 56 H19 -0.1092 -2.0336 4.3992 H 1 noname 0.2107 57 H20 -3.6183 -1.9243 4.3846 H 1 noname 0.0759 58 H21 -3.2153 2.8791 4.0292 H 1 noname 0.1417 59 H22 -4.8992 -0.4764 6.0563 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 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 16 20 1 20 16 19 1 21 17 21 1 22 17 22 1 23 18 23 2 24 18 24 1 25 19 25 1 26 21 26 1 27 22 27 1 28 22 28 1 29 26 29 1 30 26 28 1 31 28 30 1 32 29 31 1 33 29 32 1 34 31 33 2 35 31 34 1 36 32 35 2 37 34 36 1 38 35 36 1 39 36 37 2 40 5 38 1 41 7 39 1 42 10 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 19 48 1 51 20 49 1 52 22 50 1 53 24 51 1 54 25 52 1 55 26 53 1 56 27 54 1 57 28 55 1 58 30 56 1 59 32 57 1 60 34 58 1 61 35 59 1 @SUBSTRUCTURE 1 noname 1