@MOLECULE (3S,4S,5R)-4,5-dihydroxy-6-oxo-3-[[(3S,4S,5R,6S)-4,5,6-trihydroxy-2-methylene-tetrahydropyran-3-yl]amino]cyclohexene-1-carbaldehyde 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1748 -1.1475 -0.0785 C.3 1 UNL111111111 -0.2342 2 O 3.0247 -2.2745 0.7445 O.3 1 UNL111111111 -0.3633 3 C 3.3614 0.0604 0.8663 C.3 1 UNL111111111 -0.1268 4 O 2.5381 -0.0425 2.0100 O.3 1 UNL111111111 -0.4403 5 C 2.9563 1.3886 0.1960 C.3 1 UNL111111111 -0.4232 6 O 4.0028 1.6346 -0.7175 O.3 1 UNL111111111 -0.3406 7 C 1.6136 1.2741 -0.5734 C.3 1 UNL111111111 -0.1737 8 N 0.5304 1.2350 0.4326 N.3 1 UNL111111111 -0.7836 9 C 1.6584 0.0646 -1.4698 C.2 1 UNL111111111 0.3026 10 O 1.9880 -1.1169 -0.8623 O.2 1 UNL111111111 -0.0894 11 C 1.3035 0.0065 -2.7534 C.2 1 UNL111111111 -0.7107 12 C -0.7852 0.8574 -0.1126 C.3 1 UNL111111111 0.3219 13 C -1.8458 1.6559 0.6989 C.3 1 UNL111111111 -0.4401 14 O -1.7809 1.3252 2.0680 O.3 1 UNL111111111 -0.3713 15 C -3.2817 1.2744 0.2945 C.3 1 UNL111111111 0.1519 16 O -3.5545 2.0788 -0.8335 O.3 1 UNL111111111 -0.4311 17 C -3.4804 -0.1905 -0.1060 C.2 1 UNL111111111 -0.1339 18 O -4.5743 -0.5484 -0.4725 O.2 1 UNL111111111 -0.2427 19 C -2.3243 -1.0911 -0.0416 C.2 1 UNL111111111 0.4831 20 C -1.0698 -0.6134 -0.0382 C.2 1 UNL111111111 -0.5000 21 C -2.5881 -2.5460 0.0067 C.2 1 UNL111111111 -0.1243 22 O -1.6833 -3.3355 0.1422 O.2 1 UNL111111111 -0.2648 23 H 4.0292 -1.3247 -0.7670 H 1 UNL111111111 0.2995 24 H 2.2369 -2.8086 0.4771 H 1 UNL111111111 0.3491 25 H 4.4208 0.1070 1.2187 H 1 UNL111111111 0.2627 26 H 2.5068 -0.9873 2.3052 H 1 UNL111111111 0.3346 27 H 2.9113 2.2088 0.9505 H 1 UNL111111111 0.3137 28 H 3.8864 2.4980 -1.1628 H 1 UNL111111111 0.3394 29 H 1.4585 2.1996 -1.1920 H 1 UNL111111111 0.2583 30 H 0.8056 0.6258 1.2145 H 1 UNL111111111 0.5465 31 H 0.9256 0.8439 -3.3139 H 1 UNL111111111 0.2556 32 H 1.3651 -0.9015 -3.3372 H 1 UNL111111111 0.2911 33 H -0.8706 1.1892 -1.1894 H 1 UNL111111111 0.1894 34 H -1.6786 2.7518 0.5780 H 1 UNL111111111 0.2695 35 H -0.8889 1.5325 2.4221 H 1 UNL111111111 0.2934 36 H -3.9872 1.5321 1.1240 H 1 UNL111111111 0.1685 37 H -4.4532 1.8757 -1.1852 H 1 UNL111111111 0.3266 38 H -0.2028 -1.2870 0.0041 H 1 UNL111111111 0.2367 39 H -3.6314 -2.8791 -0.0860 H 1 UNL111111111 0.1998 @BOND 1 1 2 1 2 1 23 1 3 2 24 1 4 3 1 1 5 3 4 1 6 3 25 1 7 4 26 1 8 5 3 1 9 5 27 1 10 6 5 1 11 6 28 1 12 7 5 1 13 7 9 1 14 7 29 1 15 8 7 1 16 8 30 1 17 9 10 1 18 10 1 1 19 11 9 2 20 11 31 1 21 11 32 1 22 12 8 1 23 12 20 1 24 12 33 1 25 13 12 1 26 13 15 1 27 13 34 1 28 14 13 1 29 14 35 1 30 15 17 1 31 15 36 1 32 16 15 1 33 16 37 1 34 17 19 1 35 18 17 2 36 19 20 2 37 19 21 1 38 20 38 1 39 21 39 1 40 22 21 2