@MOLECULE DB04097 59 61 1 SMALL USER_CHARGES @ATOM 1 P1 -4.1189 -1.4097 -4.2147 P 1 noname 0.0747 2 O1 -5.0158 -0.7458 -5.1808 O.2 1 noname -0.1837 3 O2 -5.0781 -2.2668 -3.2570 O.3 1 noname -0.0256 4 O3 -3.2878 -0.2057 -3.5611 O.3 1 noname -0.1242 5 O4 -3.1385 -2.3491 -5.0327 O.3 1 noname -0.1563 6 P2 -4.5227 -3.4222 -2.2875 P 1 noname 0.0674 7 C1 -3.0207 -0.1747 -2.1546 C.3 1 noname 0.2010 8 O5 -5.6799 -4.2269 -1.8817 O.2 1 noname -0.1856 9 O6 -3.8877 -2.7492 -0.9886 O.3 1 noname -0.1456 10 O7 -3.4829 -4.3224 -3.0710 O.3 1 noname -0.1575 11 O8 -1.9580 0.8358 -2.0404 O.3 1 noname -0.3401 12 C2 -4.2748 0.1302 -1.2454 C.3 1 noname 0.1345 13 C3 -2.8321 -3.4640 -0.3372 C.3 1 noname 0.0915 14 C4 -1.6843 1.4805 -0.7715 C.3 1 noname 0.1177 15 O9 -5.5473 -0.0293 -1.8553 O.3 1 noname -0.3849 16 C5 -4.3158 1.5606 -0.7132 C.3 1 noname 0.1187 17 C6 -2.0494 -2.4891 0.5774 C.3 1 noname 0.1127 18 C7 -2.9806 1.9534 -0.0342 C.3 1 noname 0.1570 19 C8 -0.7175 0.5633 0.0355 C.3 1 noname 0.0725 20 O10 -5.3809 1.6093 0.2363 O.3 1 noname -0.3870 21 O11 -2.9146 -1.6601 1.3796 O.3 1 noname -0.3508 22 C9 -1.1266 -3.2250 1.5624 C.3 1 noname 0.1124 23 F1 -3.0028 3.3204 0.1143 F 1 noname -0.2414 24 O12 -0.0013 1.1075 1.1413 O.3 1 noname -0.3934 25 C10 -2.0713 -1.1491 2.4170 C.3 1 noname 0.1514 26 O13 0.2005 -3.3156 1.0306 O.3 1 noname -0.3873 27 C11 -1.2359 -2.3804 2.8595 C.3 1 noname 0.1230 28 N1 -2.7486 -0.2659 3.3754 N.3 1 noname 0.0573 29 O14 0.0315 -1.9856 3.3863 O.3 1 noname -0.3860 30 C12 -2.6454 1.1295 3.3309 C.2 1 noname 0.1091 31 C13 -3.5333 -0.8462 4.3425 C.2 1 noname -0.0431 32 O15 -1.9789 1.8633 2.5865 O.2 1 noname -0.2474 33 N2 -3.3215 1.8833 4.2205 N.2 1 noname -0.1286 34 C14 -4.2518 -0.0865 5.2963 C.2 1 noname 0.0228 35 C15 -4.1125 1.3204 5.1843 C.2 1 noname 0.0411 36 O16 -4.7312 2.2104 5.9661 O.3 1 noname -0.2572 37 H1 -2.6033 -2.8619 -4.4226 H 1 noname 0.2283 38 H2 -2.6679 -1.1630 -1.8598 H 1 noname 0.0960 39 H3 -2.9340 -4.7976 -2.4431 H 1 noname 0.2283 40 H4 -4.2279 -0.6317 -0.4673 H 1 noname 0.0683 41 H5 -3.3267 -4.2009 0.2956 H 1 noname 0.0605 42 H6 -2.1657 -3.7906 -1.1355 H 1 noname 0.0605 43 H7 -1.1687 2.4114 -1.0070 H 1 noname 0.0660 44 H8 -6.2197 -0.1136 -1.1753 H 1 noname 0.2108 45 H9 -4.5404 2.2752 -1.5051 H 1 noname 0.0661 46 H10 -1.4993 -1.8201 -0.0845 H 1 noname 0.0657 47 H11 -2.9319 1.5528 0.9783 H 1 noname 0.0718 48 H12 -1.3354 -0.2026 0.5042 H 1 noname 0.0591 49 H13 0.0810 0.2760 -0.6487 H 1 noname 0.0591 50 H14 -5.0183 1.5927 1.1251 H 1 noname 0.2107 51 H15 -1.3363 -4.2833 1.7183 H 1 noname 0.0657 52 H16 0.3473 0.3931 1.6796 H 1 noname 0.2101 53 H17 -1.4261 -0.3400 2.0745 H 1 noname 0.0816 54 H18 0.8321 -3.3586 1.7523 H 1 noname 0.2106 55 H19 -1.6186 -2.9332 3.7175 H 1 noname 0.0671 56 H20 -0.0033 -1.9964 4.3456 H 1 noname 0.2107 57 H21 -3.5870 -1.9349 4.3532 H 1 noname 0.0759 58 H22 -4.8696 -0.5525 6.0639 H 1 noname 0.0677 59 H23 -4.5771 1.9887 6.8874 H 1 noname 0.2199 @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 18 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 1 25 21 25 1 26 22 26 1 27 22 27 1 28 25 28 1 29 25 27 1 30 27 29 1 31 28 30 1 32 28 31 1 33 30 32 2 34 30 33 1 35 31 34 2 36 33 35 2 37 34 35 1 38 35 36 1 39 5 37 1 40 7 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 22 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 27 55 1 58 29 56 1 59 31 57 1 60 34 58 1 61 36 59 1 @SUBSTRUCTURE 1 noname 1