@MOLECULE DB04421 85 89 1 SMALL USER_CHARGES @ATOM 1 P1 10.3876 -3.4324 2.9536 P 1 noname 0.0386 2 O1 9.9152 -4.4877 3.8535 O.2 1 noname -0.1917 3 O2 9.4980 -2.1357 3.2882 O.3 1 noname -0.1016 4 O3 10.2613 -4.0627 1.4889 O.3 1 noname -0.1495 5 O4 11.9129 -3.1715 3.3033 O.3 1 noname -0.1615 6 P2 9.9935 -0.6832 2.8335 P 1 noname -0.0967 7 C1 10.2305 -3.1968 0.3629 C.3 1 noname 0.0916 8 O5 9.2105 0.3354 3.5515 O.2 1 noname -0.3582 9 O6 9.6755 -0.5884 1.2842 O.3 1 noname -0.2466 10 O7 11.5315 -0.4848 3.1627 O.3 1 noname -0.3582 11 C2 10.1025 -4.0550 -0.9032 C.3 1 noname 0.1173 12 C3 10.4447 0.3711 0.5765 C.3 1 noname 0.0788 13 O8 9.8670 -3.2712 -2.0744 O.3 1 noname -0.3196 14 C4 11.3891 -4.8325 -1.1958 C.3 1 noname 0.1174 15 C5 10.3045 0.0705 -0.9235 C.3 1 noname 0.1119 16 C6 10.1556 -4.1716 -3.1560 C.3 1 noname 0.1745 17 O9 11.5327 -5.9897 -0.3738 O.3 1 noname -0.3871 18 C7 11.2313 -5.1857 -2.6835 C.3 1 noname 0.1595 19 O10 8.9484 -0.2014 -1.2967 O.3 1 noname -0.3483 20 C8 10.7660 1.2892 -1.7172 C.3 1 noname 0.1126 21 N1 10.4826 -3.4794 -4.3493 N.2 1 noname -0.0247 22 O11 10.8556 -6.5456 -2.9607 O.3 1 noname -0.3813 23 C9 8.8894 0.1232 -2.6866 C.3 1 noname 0.1590 24 O12 12.0509 1.0377 -2.2757 O.3 1 noname -0.3873 25 C10 9.6586 1.4565 -2.7575 C.3 1 noname 0.1258 26 C11 9.6288 -3.6583 -5.4295 C.2 1 noname 0.1802 27 C12 11.6027 -2.6680 -4.4065 C.2 1 noname 0.1575 28 N2 7.5272 0.0697 -3.1623 N.3 1 noname 0.0257 29 O13 10.1341 1.7243 -4.0696 O.3 1 noname -0.3857 30 C13 9.8929 -3.0157 -6.6778 C.2 1 noname 0.0769 31 C14 11.9649 -1.9950 -5.6095 C.2 1 noname 0.0464 32 C15 6.7606 -1.0290 -3.1637 C.2 1 noname 0.1238 33 C16 6.7590 1.0732 -3.6802 C.2 1 noname -0.0362 34 C17 11.0826 -2.2056 -6.7159 C.2 1 noname 0.0279 35 C18 9.0766 -3.1592 -7.7561 C.2 1 noname 0.0207 36 N3 7.0322 -2.3177 -2.7591 N.2 1 noname -0.2441 37 C19 5.5095 -0.6682 -3.6684 C.2 1 noname 0.0254 38 N4 5.5267 0.6345 -3.9908 N.2 1 noname -0.2172 39 C20 11.4134 -1.5501 -7.9779 C.3 1 noname 0.0410 40 O14 7.7848 -3.3680 -7.5828 O.3 1 noname -0.2586 41 N5 9.5590 -3.0920 -8.9344 N.2 1 noname -0.2331 42 C21 6.0561 -3.2687 -2.8422 C.2 1 noname 0.0503 43 C22 4.5013 -1.6441 -3.7509 C.2 1 noname 0.0729 44 C23 10.7870 -0.2319 -8.0204 C.2 1 noname 0.1375 45 C24 12.9316 -1.3972 -8.0906 C.3 1 noname -0.0514 46 N6 4.8220 -2.9118 -3.3294 N.2 1 noname -0.2575 47 N7 3.2809 -1.3509 -4.2202 N.3 1 noname -0.1031 48 O15 9.9681 0.0420 -8.9242 O.2 1 noname -0.2969 49 C25 11.1172 0.7662 -7.0073 C.3 1 noname 0.0038 50 C26 11.7135 2.0020 -7.6842 C.3 1 noname -0.0584 51 H1 12.0239 -3.1525 4.2567 H 1 noname 0.2283 52 H2 9.3204 -2.6065 0.4695 H 1 noname 0.0605 53 H3 11.2018 -2.7025 0.3443 H 1 noname 0.0605 54 H4 9.2314 -4.6937 -0.7570 H 1 noname 0.0659 55 H5 9.9775 1.3346 0.7800 H 1 noname 0.0593 56 H6 11.4801 0.1950 0.8680 H 1 noname 0.0593 57 H7 12.3105 -4.3135 -0.9315 H 1 noname 0.0659 58 H8 10.8544 -0.8388 -1.1663 H 1 noname 0.0656 59 H9 9.2259 -4.6543 -3.4570 H 1 noname 0.1331 60 H10 11.5007 -5.7317 0.5504 H 1 noname 0.2106 61 H11 12.1781 -5.1912 -3.2237 H 1 noname 0.0724 62 H12 10.9649 2.2009 -1.1538 H 1 noname 0.0657 63 H13 10.7255 -7.0164 -2.1343 H 1 noname 0.2110 64 H14 9.3108 -0.6303 -3.3519 H 1 noname 0.0853 65 H15 12.6883 0.9130 -1.5687 H 1 noname 0.2106 66 H16 9.0636 2.3579 -2.6107 H 1 noname 0.0674 67 H17 8.7569 -4.2991 -5.2983 H 1 noname 0.1271 68 H18 12.2010 -2.5586 -3.5019 H 1 noname 0.1263 69 H19 10.2993 0.8957 -4.5254 H 1 noname 0.2107 70 H20 12.8519 -1.3653 -5.6784 H 1 noname 0.0684 71 H21 7.0898 2.1012 -3.8280 H 1 noname 0.1016 72 H22 11.0015 -2.1487 -8.7903 H 1 noname 0.0430 73 H23 7.5889 -3.3996 -6.6435 H 1 noname 0.2199 74 H24 9.7054 -4.0252 -9.2919 H 1 noname 0.1898 75 H25 6.2581 -4.2921 -2.5260 H 1 noname 0.1062 76 H26 13.3674 -1.3533 -7.0925 H 1 noname 0.0241 77 H27 13.3436 -2.2502 -8.6298 H 1 noname 0.0241 78 H28 13.1652 -0.4792 -8.6298 H 1 noname 0.0241 79 H29 3.0253 -0.3900 -4.3971 H 1 noname 0.1258 80 H30 2.6167 -2.0909 -4.3971 H 1 noname 0.1258 81 H31 10.1693 1.0621 -6.5580 H 1 noname 0.0343 82 H32 11.8972 0.3203 -6.3902 H 1 noname 0.0343 83 H33 12.0526 2.7049 -6.9234 H 1 noname 0.0235 84 H34 12.5578 1.7040 -8.3058 H 1 noname 0.0235 85 H35 10.9547 2.4775 -8.3058 H 1 noname 0.0235 @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 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 1 32 27 31 2 33 28 32 1 34 28 33 1 35 30 34 2 36 30 35 1 37 31 34 1 38 32 36 2 39 32 37 1 40 33 38 2 41 34 39 1 42 35 40 1 43 35 41 2 44 36 42 1 45 37 43 2 46 37 38 1 47 39 44 1 48 39 45 1 49 42 46 2 50 43 47 1 51 43 46 1 52 44 48 2 53 44 49 1 54 49 50 1 55 5 51 1 56 7 52 1 57 7 53 1 58 11 54 1 59 12 55 1 60 12 56 1 61 14 57 1 62 15 58 1 63 16 59 1 64 17 60 1 65 18 61 1 66 20 62 1 67 22 63 1 68 23 64 1 69 24 65 1 70 25 66 1 71 26 67 1 72 27 68 1 73 29 69 1 74 31 70 1 75 33 71 1 76 39 72 1 77 40 73 1 78 41 74 1 79 42 75 1 80 45 76 1 81 45 77 1 82 45 78 1 83 47 79 1 84 47 80 1 85 49 81 1 86 49 82 1 87 50 83 1 88 50 84 1 89 50 85 1 @SUBSTRUCTURE 1 noname 1