@MOLECULE methyl (5r)-5-[(1s)-1-{[(4r)-1-methyl-4-propyl-l-prolyl]amino}-2-oxopropyl]-1-thio-beta-l-arabinopyranoside 59 60 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7026 -0.3184 -0.0214 C.3 1 UNL111111111 0.0700 2 C -4.9315 -1.2402 -0.1686 C.3 1 UNL111111111 -0.1324 3 C 3.4035 1.2836 0.5490 C.3 1 UNL111111111 0.0109 4 C 1.3425 3.1767 0.9719 C.3 1 UNL111111111 -0.4862 5 C -2.7183 -0.3850 -0.5160 C.3 1 UNL111111111 -0.0387 6 C 0.7961 -1.2874 0.7836 C.3 1 UNL111111111 -0.0308 7 C 1.2454 -1.3732 2.2533 C.2 1 UNL111111111 0.5152 8 C 2.5062 -2.1157 2.5195 C.3 1 UNL111111111 -0.5373 9 C -1.2802 -0.9035 -0.4497 C.2 1 UNL111111111 0.5898 10 C -3.2743 0.2928 0.7503 C.3 1 UNL111111111 -0.3001 11 C -4.7988 0.0615 0.6610 C.3 1 UNL111111111 -0.1170 12 N -0.5892 -0.8156 0.7367 N.am 1 UNL111111111 -0.6028 13 N -3.5934 -1.5671 -0.7350 N.3 1 UNL111111111 -0.3998 14 C 2.6249 -1.0728 -0.9909 C.3 1 UNL111111111 0.0725 15 C -7.6992 2.3607 -0.5257 C.3 1 UNL111111111 -0.4382 16 C -7.0261 1.1322 0.0860 C.3 1 UNL111111111 -0.2531 17 C -5.4994 1.2541 -0.0008 C.3 1 UNL111111111 -0.2905 18 C -3.6580 -1.9592 -2.1531 C.3 1 UNL111111111 -0.2881 19 O -0.7104 -1.3089 -1.4477 O.2 1 UNL111111111 -0.5691 20 O 0.5693 -0.8765 3.1197 O.2 1 UNL111111111 -0.4810 21 O 2.4336 0.3786 0.9804 O.3 1 UNL111111111 -0.4019 22 O 3.2446 -2.1005 -0.2444 O.3 1 UNL111111111 -0.5637 23 C 3.6879 -0.1086 -1.5529 C.3 1 UNL111111111 0.0775 24 O 4.6022 -0.9394 -2.2415 O.3 1 UNL111111111 -0.5669 25 C 4.4091 0.5952 -0.3873 C.3 1 UNL111111111 0.0506 26 O 5.2939 1.4962 -1.0137 O.3 1 UNL111111111 -0.5536 27 S 2.6428 2.7864 -0.2412 S.3 1 UNL111111111 -0.0563 28 H 1.0821 0.4148 -0.5934 H 1 UNL111111111 0.1672 29 H -5.2097 -2.0983 0.4803 H 1 UNL111111111 0.1481 30 H -5.7168 -1.1508 -0.9417 H 1 UNL111111111 0.1288 31 H 3.8722 1.5810 1.5169 H 1 UNL111111111 0.1594 32 H 0.5393 3.7235 0.4643 H 1 UNL111111111 0.1696 33 H 0.9077 2.2686 1.4135 H 1 UNL111111111 0.1837 34 H 1.7242 3.8000 1.7863 H 1 UNL111111111 0.1611 35 H -2.7518 0.3421 -1.3720 H 1 UNL111111111 0.1471 36 H 0.8555 -2.3141 0.3159 H 1 UNL111111111 0.1980 37 H 3.3643 -1.5967 2.0510 H 1 UNL111111111 0.2023 38 H 2.7132 -2.2043 3.5949 H 1 UNL111111111 0.1745 39 H 2.4968 -3.1233 2.0819 H 1 UNL111111111 0.1839 40 H -2.8937 -0.1785 1.6744 H 1 UNL111111111 0.1523 41 H -3.0061 1.3575 0.8007 H 1 UNL111111111 0.1477 42 H -5.2211 -0.0913 1.6781 H 1 UNL111111111 0.1428 43 H -0.9951 -0.5122 1.6122 H 1 UNL111111111 0.3365 44 H 2.0366 -1.5516 -1.8123 H 1 UNL111111111 0.1684 45 H -8.7900 2.2559 -0.5286 H 1 UNL111111111 0.1427 46 H -7.4587 3.2702 0.0361 H 1 UNL111111111 0.1430 47 H -7.3820 2.5199 -1.5622 H 1 UNL111111111 0.1432 48 H -7.3400 1.0164 1.1410 H 1 UNL111111111 0.1366 49 H -7.3686 0.2168 -0.4321 H 1 UNL111111111 0.1338 50 H -5.1788 2.1940 0.4902 H 1 UNL111111111 0.1423 51 H -5.1848 1.3464 -1.0565 H 1 UNL111111111 0.1410 52 H -2.6336 -2.2070 -2.4987 H 1 UNL111111111 0.1773 53 H -4.2617 -2.8773 -2.2395 H 1 UNL111111111 0.1471 54 H -4.0732 -1.1956 -2.8259 H 1 UNL111111111 0.1181 55 H 3.9892 -2.4759 -0.7710 H 1 UNL111111111 0.3426 56 H 3.2639 0.6156 -2.2840 H 1 UNL111111111 0.1575 57 H 5.3977 -0.4148 -2.4887 H 1 UNL111111111 0.3433 58 H 5.0201 -0.1425 0.1900 H 1 UNL111111111 0.1524 59 H 5.6961 2.1154 -0.3715 H 1 UNL111111111 0.3287 @BOND 1 1 6 1 2 1 14 1 3 1 28 1 4 2 11 1 5 2 29 1 6 2 30 1 7 3 25 1 8 3 21 1 9 3 31 1 10 4 27 1 11 4 32 1 12 4 33 1 13 4 34 1 14 5 10 1 15 5 13 1 16 5 35 1 17 6 12 1 18 6 36 1 19 7 8 1 20 7 6 1 21 8 37 1 22 8 38 1 23 8 39 1 24 9 5 1 25 9 19 2 26 10 11 1 27 10 40 1 28 10 41 1 29 11 42 1 30 12 9 am 31 12 43 1 32 13 2 1 33 14 22 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 15 47 1 39 16 48 1 40 16 49 1 41 17 11 1 42 17 16 1 43 17 50 1 44 17 51 1 45 18 13 1 46 18 52 1 47 18 53 1 48 18 54 1 49 20 7 2 50 21 1 1 51 22 55 1 52 23 14 1 53 23 24 1 54 23 56 1 55 24 57 1 56 25 23 1 57 25 58 1 58 26 25 1 59 26 59 1 60 27 3 1