@MOLECULE (2r,3r,4s,5r)-6-[(4-aminobutyl)amino]-2-(hydroxymethyl)-2,3,4,5-tetrahydro-3,4,5-pyridinetriol 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 C1 -3.7653 0.7595 -0.1302 C.3 1 <1> -0.2802 2 C2 2.0749 1.4403 -0.1282 C.3 1 <1> 0.0859 3 C3 2.9851 0.2297 -0.3967 C.3 1 <1> 0.0784 4 C4 2.3340 -1.0191 0.2254 C.3 1 <1> 0.0758 5 C5 0.9921 -1.3238 -0.4753 C.3 1 <1> -0.0079 6 C6 0.0484 -2.0428 0.5169 C.3 1 <1> -0.0455 7 O1 2.1709 1.6726 1.2636 O.3 1 <1> -0.5700 8 O2 4.2606 0.4073 0.1606 O.3 1 <1> -0.5438 9 O3 3.1276 -2.1630 -0.0096 O.3 1 <1> -0.5596 10 N1 0.3404 -0.1227 -1.0317 N.pl3 1 <1> -0.5749 11 O4 -1.1970 -2.2678 -0.1109 O.3 1 <1> -0.5579 12 N2 -5.7169 -0.7169 0.0912 N.3 1 <1> -0.6429 13 C7 -4.3415 -0.4758 0.5857 C.3 1 <1> -0.1052 14 C8 -1.6316 2.0505 -0.5336 C.3 1 <1> -0.0983 15 C9 -2.3630 1.0637 0.3989 C.3 1 <1> -0.3140 16 N3 -0.2015 2.1192 -0.2909 N.2 1 <1> -0.5089 17 C10 0.6138 1.1375 -0.4667 C.2 1 <1> 0.3063 18 H1 -3.7452 0.5832 -1.2213 H 1 <1> 0.1352 19 H2 -4.4405 1.6251 0.0213 H 1 <1> 0.1609 20 H3 -3.6683 -1.3493 0.4394 H 1 <1> 0.1186 21 H4 -4.4015 -0.2889 1.6803 H 1 <1> 0.1419 22 H5 -2.4171 1.4879 1.4197 H 1 <1> 0.1522 23 H6 -1.7879 0.1242 0.5087 H 1 <1> 0.1501 24 H7 2.4265 2.3513 -0.6669 H 1 <1> 0.1620 25 H8 3.1909 0.0946 -1.4841 H 1 <1> 0.1705 26 H9 1.5521 2.3977 1.5227 H 1 <1> 0.3540 27 H10 2.2309 -0.9074 1.3286 H 1 <1> 0.1484 28 H11 4.1924 0.8216 1.0539 H 1 <1> 0.3415 29 H12 1.1989 -2.0018 -1.3535 H 1 <1> 0.1773 30 H13 4.0815 -1.9188 0.0421 H 1 <1> 0.3430 31 H14 0.4829 -2.9932 0.8731 H 1 <1> 0.1428 32 H15 -0.2175 -1.4087 1.3835 H 1 <1> 0.1507 33 H16 -1.1277 -2.9815 -0.7772 H 1 <1> 0.3217 34 H17 -5.7327 -0.8773 -0.9021 H 1 <1> 0.2435 35 H18 -6.1421 -1.5043 0.5510 H 1 <1> 0.2446 36 H19 -1.8452 1.8175 -1.6010 H 1 <1> 0.1342 37 H20 -2.0206 3.0843 -0.3607 H 1 <1> 0.1588 38 H21 -0.6496 -0.3075 -1.2299 H 1 <1> 0.3108 @BOND 1 1 13 1 2 1 15 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 7 1 7 2 17 1 8 2 24 1 9 3 4 1 10 3 8 1 11 3 25 1 12 4 5 1 13 4 9 1 14 4 27 1 15 5 6 1 16 5 10 1 17 5 29 1 18 6 11 1 19 6 31 1 20 6 32 1 21 7 26 1 22 8 28 1 23 9 30 1 24 10 17 1 25 10 38 1 26 11 33 1 27 12 13 1 28 12 34 1 29 12 35 1 30 13 20 1 31 13 21 1 32 14 15 1 33 14 16 1 34 14 36 1 35 14 37 1 36 15 22 1 37 15 23 1 38 16 17 2