@MOLECULE (5s,6r,7s,8r)-5-acetamido-4,4,6,7,8,9-hexahydroxynonanoic acid 42 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9483 -0.3587 -0.2706 C.2 1 UNL111111111 0.6435 2 O 5.0652 0.6865 -0.8542 O.2 1 UNL111111111 -0.5129 3 O 6.0403 -1.0663 0.1158 O.3 1 UNL111111111 -0.5604 4 C 3.6993 -1.0877 0.1080 C.3 1 UNL111111111 -0.3323 5 C 2.5415 -0.1109 0.2925 C.3 1 UNL111111111 -0.3538 6 C 1.2083 -0.7588 -0.0811 C.3 1 UNL111111111 0.5048 7 C -0.0489 0.0340 0.4082 C.3 1 UNL111111111 -0.0218 8 N -0.0621 1.3183 -0.2852 N.am 1 UNL111111111 -0.6175 9 C 0.5234 2.4310 0.2970 C.2 1 UNL111111111 0.6167 10 C 0.4559 3.6950 -0.5076 C.3 1 UNL111111111 -0.5275 11 O 1.0592 2.3399 1.3819 O.2 1 UNL111111111 -0.5382 12 O -1.4527 -1.8935 0.9088 O.3 1 UNL111111111 -0.5877 13 C -1.3561 -0.7395 0.0965 C.3 1 UNL111111111 0.0781 14 C -2.6236 0.0779 0.4410 C.3 1 UNL111111111 0.0990 15 O -2.9393 0.0182 1.8074 O.3 1 UNL111111111 -0.5482 16 C -3.8156 -0.4805 -0.3713 C.3 1 UNL111111111 0.0902 17 O -3.5299 -0.0779 -1.7007 O.3 1 UNL111111111 -0.5822 18 C -5.1366 0.1387 0.1003 C.3 1 UNL111111111 -0.0492 19 O -6.1225 -0.5070 -0.6941 O.3 1 UNL111111111 -0.5718 20 O 1.1824 -2.0500 0.4949 O.3 1 UNL111111111 -0.6146 21 O 1.0518 -0.9251 -1.4653 O.3 1 UNL111111111 -0.6097 22 H 6.8983 -0.6372 -0.1248 H 1 UNL111111111 0.3575 23 H 3.8517 -1.6885 1.0358 H 1 UNL111111111 0.2001 24 H 3.4791 -1.8508 -0.6707 H 1 UNL111111111 0.1764 25 H 2.6893 0.8192 -0.3005 H 1 UNL111111111 0.1867 26 H 2.5017 0.2538 1.3444 H 1 UNL111111111 0.1982 27 H 0.0325 0.1909 1.5219 H 1 UNL111111111 0.1985 28 H -0.4654 1.3280 -1.2101 H 1 UNL111111111 0.3272 29 H 0.7378 4.5571 0.1207 H 1 UNL111111111 0.1895 30 H 1.1626 3.6708 -1.3500 H 1 UNL111111111 0.1792 31 H -0.5459 3.8941 -0.9075 H 1 UNL111111111 0.1741 32 H -0.5512 -2.2646 1.0612 H 1 UNL111111111 0.3542 33 H -1.3739 -1.0787 -0.9685 H 1 UNL111111111 0.1659 34 H -2.4921 1.1659 0.2455 H 1 UNL111111111 0.1590 35 H -2.6742 -0.8600 2.1759 H 1 UNL111111111 0.3442 36 H -3.8622 -1.5919 -0.3493 H 1 UNL111111111 0.1510 37 H -4.3296 -0.2012 -2.2574 H 1 UNL111111111 0.3426 38 H -5.3144 -0.0555 1.1730 H 1 UNL111111111 0.1406 39 H -5.1828 1.2223 -0.1018 H 1 UNL111111111 0.1301 40 H -7.0111 -0.3660 -0.3230 H 1 UNL111111111 0.3204 41 H 1.0974 -2.7419 -0.2010 H 1 UNL111111111 0.3533 42 H 1.8706 -0.7700 -1.9752 H 1 UNL111111111 0.3468 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 22 1 5 4 5 1 6 4 23 1 7 4 24 1 8 5 6 1 9 5 25 1 10 5 26 1 11 6 7 1 12 6 20 1 13 6 21 1 14 7 8 1 15 7 13 1 16 7 27 1 17 8 9 am 18 8 28 1 19 9 10 1 20 9 11 2 21 10 29 1 22 10 30 1 23 10 31 1 24 12 13 1 25 12 32 1 26 13 14 1 27 13 33 1 28 14 15 1 29 14 16 1 30 14 34 1 31 15 35 1 32 16 17 1 33 16 18 1 34 16 36 1 35 17 37 1 36 18 19 1 37 18 38 1 38 18 39 1 39 19 40 1 40 20 41 1 41 21 42 1