@MOLECULE DB02421 60 62 1 SMALL USER_CHARGES @ATOM 1 P1 -4.1551 -1.3641 -4.2408 P 1 noname 0.0747 2 O1 -5.0299 -0.7094 -5.2303 O.2 1 noname -0.1837 3 O2 -5.0938 -2.1785 -3.2235 O.3 1 noname -0.0256 4 O3 -3.2847 -0.1825 -3.6025 O.3 1 noname -0.1242 5 O4 -3.1815 -2.3297 -5.0342 O.3 1 noname -0.1563 6 P2 -4.5483 -3.4252 -2.3621 P 1 noname 0.0674 7 C1 -3.0606 -0.1422 -2.1917 C.3 1 noname 0.2010 8 O5 -5.7345 -4.2202 -2.0180 O.2 1 noname -0.1856 9 O6 -3.8745 -2.8466 -1.0428 O.3 1 noname -0.1456 10 O7 -3.5555 -4.3094 -3.2120 O.3 1 noname -0.1575 11 O8 -1.9812 0.8495 -2.1078 O.3 1 noname -0.3405 12 C2 -4.3679 0.2493 -1.4107 C.3 1 noname 0.1342 13 C3 -2.8030 -3.5301 -0.4059 C.3 1 noname 0.0915 14 C4 -1.7000 1.4874 -0.8372 C.3 1 noname 0.1124 15 O9 -4.5941 -0.5978 -0.2940 O.3 1 noname -0.3849 16 C5 -4.3570 1.6807 -0.8565 C.3 1 noname 0.1134 17 C6 -2.0800 -2.5390 0.5567 C.3 1 noname 0.1127 18 C7 -3.0104 1.9973 -0.1326 C.3 1 noname 0.1112 19 C8 -0.7350 0.5757 -0.0389 C.3 1 noname 0.0722 20 O10 -5.4329 1.7741 0.0917 O.3 1 noname -0.3873 21 O11 -2.9497 -1.7527 1.3972 O.3 1 noname -0.3508 22 C9 -1.1411 -3.2360 1.5529 C.3 1 noname 0.1124 23 O12 -3.0015 3.4095 0.0459 O.3 1 noname -0.3874 24 O13 -0.0093 1.1276 1.0746 O.3 1 noname -0.3934 25 C10 -2.1052 -1.1420 2.3798 C.3 1 noname 0.1514 26 O14 0.1792 -3.3113 0.9948 O.3 1 noname -0.3873 27 C11 -1.2673 -2.3645 2.8407 C.3 1 noname 0.1230 28 N1 -2.7833 -0.2392 3.3149 N.3 1 noname 0.0573 29 O15 0.0040 -1.9742 3.3646 O.3 1 noname -0.3860 30 C12 -2.6893 1.1523 3.2803 C.2 1 noname 0.1091 31 C13 -3.5932 -0.7961 4.2761 C.2 1 noname -0.0431 32 O16 -1.9892 1.8577 2.5259 O.2 1 noname -0.2474 33 N2 -3.3930 1.9202 4.1537 N.2 1 noname -0.1286 34 C14 -4.3319 -0.0497 5.2211 C.2 1 noname 0.0228 35 C15 -4.1854 1.3539 5.1093 C.2 1 noname 0.0411 36 O17 -4.8095 2.2472 5.9035 O.3 1 noname -0.2572 37 H1 -2.6630 -2.8439 -4.4111 H 1 noname 0.2283 38 H2 -2.7362 -1.1061 -1.7998 H 1 noname 0.0960 39 H3 -2.9901 -4.8130 -2.6218 H 1 noname 0.2283 40 H4 -5.2051 0.1014 -2.0929 H 1 noname 0.0683 41 H5 -3.2735 -4.3109 0.1916 H 1 noname 0.0605 42 H6 -2.1145 -3.7976 -1.2075 H 1 noname 0.0605 43 H7 -1.1473 2.4042 -1.0421 H 1 noname 0.0657 44 H8 -4.5378 -1.5151 -0.5716 H 1 noname 0.2108 45 H9 -4.5414 2.4054 -1.6496 H 1 noname 0.0658 46 H10 -1.5766 -1.8448 -0.1162 H 1 noname 0.0657 47 H11 -2.9888 1.5350 0.8543 H 1 noname 0.0657 48 H12 -1.3547 -0.1905 0.4267 H 1 noname 0.0591 49 H13 0.0569 0.2898 -0.7313 H 1 noname 0.0591 50 H14 -5.0775 1.7432 0.9829 H 1 noname 0.2106 51 H15 -1.3220 -4.2942 1.7417 H 1 noname 0.0657 52 H16 -3.0002 3.6135 0.9840 H 1 noname 0.2106 53 H17 0.3416 0.4145 1.6130 H 1 noname 0.2101 54 H18 -1.4967 -0.3156 2.0126 H 1 noname 0.0816 55 H19 0.8249 -3.3481 1.7043 H 1 noname 0.2106 56 H20 -1.6643 -2.8901 3.7091 H 1 noname 0.0671 57 H21 -0.0285 -1.9842 4.3240 H 1 noname 0.2107 58 H22 -3.6526 -1.8844 4.2896 H 1 noname 0.0759 59 H23 -4.9638 -0.5187 5.9754 H 1 noname 0.0677 60 H24 -4.6523 2.0222 6.8235 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 23 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 27 56 1 59 29 57 1 60 31 58 1 61 34 59 1 62 36 60 1 @SUBSTRUCTURE 1 noname 1