@MOLECULE 3-(2-hydroxyethyl)-l-histidine 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0665 -0.8396 0.3202 O.3 1 UNL1111111111 -0.3756 2 O 2.7091 1.1448 -0.8810 O.3 1 UNL1111111111 -0.4660 3 OXT 3.7931 -0.0967 0.6272 O.2 1 UNL1111111111 -0.2861 4 N -1.3960 0.3089 -0.3648 N.ar 1 UNL1111111111 -0.2310 5 N -1.2891 2.4938 0.1267 N.ar 1 UNL1111111111 -0.4288 6 N 2.0874 -2.2993 -0.2064 N.3 1 UNL1111111111 -0.9852 7 C 0.6424 -0.6046 0.8355 C.3 1 UNL1111111111 -0.8398 8 C -0.2647 0.4873 0.4397 C.ar 1 UNL1111111111 0.1681 9 CA 1.6682 -0.8955 -0.2880 C.3 1 UNL1111111111 0.5566 10 C -1.9274 -0.9644 -0.8148 C.3 1 UNL1111111111 -0.0276 11 C -0.2150 1.8551 0.7229 C.ar 1 UNL1111111111 -0.1660 12 C -2.0056 1.5550 -0.5132 C.ar 1 UNL1111111111 0.0199 13 C -2.8685 -1.5725 0.2486 C.3 1 UNL1111111111 -0.3776 14 C 2.8444 0.0568 -0.0951 C.2 1 UNL1111111111 0.0728 15 H 1.1611 -0.3545 1.7882 H 1 UNL1111111111 0.3112 16 H 0.0812 -1.5404 1.0644 H 1 UNL1111111111 0.3143 17 HA 1.1981 -0.7190 -1.2940 H 1 UNL1111111111 0.1076 18 H -2.4757 -0.8203 -1.7736 H 1 UNL1111111111 0.1323 19 H -1.0895 -1.6720 -1.0321 H 1 UNL1111111111 0.1429 20 H 0.5055 2.4051 1.2959 H 1 UNL1111111111 0.2480 21 H -2.9146 1.7173 -1.0621 H 1 UNL1111111111 0.2155 22 H -3.0794 -2.6354 0.0411 H 1 UNL1111111111 0.1691 23 H -2.4557 -1.4686 1.2735 H 1 UNL1111111111 0.2830 24 H1 2.5703 -2.5059 0.6579 H 1 UNL1111111111 0.4036 25 H2 2.6730 -2.5719 -0.9809 H 1 UNL1111111111 0.3708 26 H -4.6179 -0.9764 -0.4757 H 1 UNL1111111111 0.3034 27 H 3.4234 1.8233 -0.7628 H 1 UNL1111111111 0.3646 @BOND 1 1 13 1 2 1 26 1 3 2 14 1 4 2 27 1 5 3 14 2 6 4 8 ar 7 4 10 1 8 4 12 ar 9 5 11 ar 10 5 12 ar 11 6 9 1 12 6 24 1 13 6 25 1 14 7 8 1 15 7 9 1 16 7 15 1 17 7 16 1 18 8 11 ar 19 9 14 1 20 9 17 1 21 10 13 1 22 10 18 1 23 10 19 1 24 11 20 1 25 12 21 1 26 13 22 1 27 13 23 1