@MOLECULE (2S)-2-amino-3-[1-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]imidazol-1-ium-3-id-4-yl]propanoic acid 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.6612 1.0527 0.0159 N.3 1 UNL111111111 -1.0262 2 CA 3.2897 0.6078 0.3078 C.3 1 UNL111111111 0.4035 3 C 3.2009 -0.8663 -0.0450 C.2 1 UNL111111111 0.2084 4 O 3.6254 -1.4080 -1.0333 O.2 1 UNL111111111 -0.3589 5 OXT 2.5222 -1.5511 0.9016 O.3 1 UNL111111111 -0.3849 6 C 2.2059 1.3608 -0.5057 C.3 1 UNL111111111 -0.8264 7 C 0.8477 0.9492 -0.0930 C.ar 1 UNL111111111 0.4081 8 N 0.4382 1.0146 1.2371 N.ar 1 UNL111111111 -0.4972 9 C -0.2010 0.4774 -0.8808 C.ar 1 UNL111111111 -0.6639 10 C -0.8283 0.5828 1.2829 C.ar 1 UNL111111111 0.0856 11 N -1.2618 0.2387 -0.0015 N.ar 1 UNL111111111 0.1071 12 O -3.7007 1.7456 0.4072 O.3 1 UNL111111111 -0.4055 13 O -2.4492 -0.8818 -1.6427 O.3 1 UNL111111111 -0.4671 14 O -2.3649 -2.2148 0.7586 O.3 1 UNL111111111 -0.3557 15 C -3.4831 1.0324 -0.7851 C.3 1 UNL111111111 -0.5670 16 C -2.5874 -0.1915 -0.4320 C.3 1 UNL111111111 0.5430 17 C -3.2548 -1.1249 0.6125 C.3 1 UNL111111111 -0.9175 18 H1 4.7470 2.0551 0.0595 H 1 UNL111111111 0.3782 19 H2 4.9919 0.7220 -0.8800 H 1 UNL111111111 0.4070 20 HA 3.0996 0.7578 1.4123 H 1 UNL111111111 0.2047 21 HXT 2.3958 -2.5080 0.6848 H 1 UNL111111111 0.3532 22 H 2.3558 1.2024 -1.5935 H 1 UNL111111111 0.2729 23 H 2.3232 2.4549 -0.3317 H 1 UNL111111111 0.2691 24 H -0.2713 0.3032 -1.9329 H 1 UNL111111111 0.3164 25 H -1.4373 0.5075 2.1657 H 1 UNL111111111 0.2336 26 H -4.5976 1.5885 0.7581 H 1 UNL111111111 0.3472 27 H -1.9099 -1.7028 -1.5120 H 1 UNL111111111 0.3500 28 H -2.8456 -3.0660 0.7179 H 1 UNL111111111 0.3646 29 H -2.9399 1.7402 -1.4445 H 1 UNL111111111 0.2734 30 H -4.4167 0.7179 -1.2752 H 1 UNL111111111 0.2520 31 H -3.3469 -0.6437 1.6035 H 1 UNL111111111 0.3563 32 H -4.2433 -1.4540 0.2526 H 1 UNL111111111 0.3361 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 2 3 1 5 2 6 1 6 2 20 1 7 3 4 2 8 3 5 1 9 5 21 1 10 6 7 1 11 6 22 1 12 6 23 1 13 7 8 ar 14 7 9 ar 15 8 10 ar 16 9 11 ar 17 9 24 1 18 10 11 ar 19 10 25 1 20 11 16 1 21 12 15 1 22 12 26 1 23 13 16 1 24 13 27 1 25 14 17 1 26 14 28 1 27 15 16 1 28 15 29 1 29 15 30 1 30 16 17 1 31 17 31 1 32 17 32 1