@MOLECULE (2r,4r,5r,6r,7r)-2,4,5,6,7-pentahydroxy-2,8-bis(phosphonooxy)octanoic acid 43 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.8098 -0.5387 -0.9066 O.3 1 UNL1111111111 -0.3987 2 P 4.5241 -1.4023 -0.5331 P.3 1 UNL1111111111 0.3975 3 O 4.1036 -2.4403 -1.4444 O.2 1 UNL1111111111 -0.2087 4 O 4.8568 -1.7645 0.9821 O.3 1 UNL1111111111 -0.3532 5 O 3.3254 -0.3674 -0.3667 O.3 1 UNL1111111111 -0.2932 6 C 3.1399 0.5849 0.6463 C.3 1 UNL1111111111 0.4705 7 C 4.3246 1.5706 0.7982 C.2 1 UNL1111111111 0.5553 8 O 4.2984 2.4918 -0.1916 O.3 1 UNL1111111111 -0.5494 9 O 5.1507 1.5916 1.6669 O.2 1 UNL1111111111 -0.4808 10 O 2.9289 -0.0014 1.8950 O.3 1 UNL1111111111 -0.5911 11 C 1.8299 1.2932 0.2688 C.3 1 UNL1111111111 -0.3636 12 C 0.6975 0.2973 -0.0064 C.3 1 UNL1111111111 0.1648 13 O 0.3821 -0.4530 1.1545 O.3 1 UNL1111111111 -0.6200 14 C -0.6128 1.0474 -0.3558 C.3 1 UNL1111111111 0.0683 15 O -0.3300 1.6159 -1.6170 O.3 1 UNL1111111111 -0.5763 16 C -1.8493 0.1119 -0.3610 C.3 1 UNL1111111111 0.0604 17 O -1.5238 -1.2509 -0.5565 O.3 1 UNL1111111111 -0.5806 18 C -2.8156 0.3972 -1.5350 C.3 1 UNL1111111111 0.1106 19 O -3.0127 1.7877 -1.6787 O.3 1 UNL1111111111 -0.5886 20 C -4.1654 -0.3193 -1.3422 C.3 1 UNL1111111111 -0.0725 21 O -4.6177 0.2543 -0.0945 O.3 1 UNL1111111111 -0.2780 22 P -5.8801 -0.2819 0.7134 P.3 1 UNL1111111111 0.3575 23 O -5.6375 -1.8304 1.0244 O.3 1 UNL1111111111 -0.3988 24 O -7.0152 -0.3989 -0.3990 O.3 1 UNL1111111111 -0.3223 25 O -6.1009 0.5938 1.8470 O.2 1 UNL1111111111 -0.2421 26 H 5.7581 -0.2679 -1.8927 H 1 UNL1111111111 0.3332 27 H 5.8098 -2.1427 1.0376 H 1 UNL1111111111 0.3310 28 H 5.0450 3.1394 -0.1553 H 1 UNL1111111111 0.3536 29 H 3.7157 -0.4690 2.2650 H 1 UNL1111111111 0.3690 30 H 1.5469 1.9848 1.0885 H 1 UNL1111111111 0.1765 31 H 1.9881 1.9206 -0.6402 H 1 UNL1111111111 0.2047 32 H 0.9658 -0.4225 -0.8172 H 1 UNL1111111111 0.1628 33 H 1.2112 -0.6716 1.6408 H 1 UNL1111111111 0.3679 34 H -0.7958 1.8856 0.3554 H 1 UNL1111111111 0.1262 35 H -1.1399 2.0499 -1.9707 H 1 UNL1111111111 0.3488 36 H -2.3559 0.1897 0.6296 H 1 UNL1111111111 0.1470 37 H -0.8060 -1.5073 0.0698 H 1 UNL1111111111 0.3541 38 H -2.3479 0.0989 -2.5048 H 1 UNL1111111111 0.1641 39 H -3.6130 2.1313 -0.9807 H 1 UNL1111111111 0.3488 40 H -4.0135 -1.4169 -1.3034 H 1 UNL1111111111 0.1524 41 H -4.8667 -0.0632 -2.1611 H 1 UNL1111111111 0.1438 42 H -4.6865 -1.9513 1.3800 H 1 UNL1111111111 0.3298 43 H -7.8378 -0.8373 0.0362 H 1 UNL1111111111 0.3191 @BOND 1 1 2 1 2 1 26 1 3 2 3 2 4 2 5 1 5 2 4 1 6 4 27 1 7 5 6 1 8 6 10 1 9 6 7 1 10 6 11 1 11 7 9 2 12 7 8 1 13 8 28 1 14 10 29 1 15 11 12 1 16 11 30 1 17 11 31 1 18 12 13 1 19 12 14 1 20 12 32 1 21 13 33 1 22 14 16 1 23 14 15 1 24 14 34 1 25 15 35 1 26 16 17 1 27 16 18 1 28 16 36 1 29 17 37 1 30 18 20 1 31 18 19 1 32 18 38 1 33 19 39 1 34 20 21 1 35 20 40 1 36 20 41 1 37 21 22 1 38 22 25 2 39 22 24 1 40 22 23 1 41 23 42 1 42 24 43 1