@MOLECULE n-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-[(3-nitro-2-pyridinyl)disulfanyl]-l-alanine 41 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.6023 1.7898 0.4362 C.3 1 UNK1 0.0592 2 C 4.3232 -0.4943 -1.1789 C.ar 1 UNK1 -0.0243 3 C 4.9828 -1.5576 -0.5823 C.ar 1 UNK1 -0.2571 4 C 4.3855 -2.1714 0.5329 C.ar 1 UNK1 0.1079 5 C -0.2217 2.4361 0.5816 C.3 1 UNK1 -0.3796 6 C -4.4051 -2.4829 -0.6399 C.3 0 UNK0 -0.5143 7 C -2.6510 -3.3229 0.9961 C.3 0 UNK0 -0.5135 8 C -2.3536 -3.7022 -1.4908 C.3 0 UNK0 -0.4855 9 H -0.8997 0.4049 -1.0210 H 1 UNK1 0.3465 10 C 3.0948 -0.0696 -0.6470 C.ar 1 UNK1 -0.1764 11 C 2.5919 -0.6882 0.5077 C.ar 1 UNK1 0.1130 12 O 1.2023 0.8757 -1.5445 O.2 1 UNK1 -0.4212 13 O -3.1617 -0.4239 1.0793 O.2 0 UNK0 -0.5829 14 O -2.9871 2.5156 -1.4811 O.2 1 UNK1 -0.4613 15 O -2.6059 3.9097 0.2199 O.3 1 UNK1 -0.5778 16 C -2.3699 -0.5148 0.1649 C.2 0 UNK0 0.7558 17 C -2.4718 2.7177 -0.4201 C.2 1 UNK1 0.5861 18 O -2.1537 -1.5890 -0.6274 O.3 0 UNK0 -0.4566 19 H -3.1803 4.5573 -0.2570 H 1 UNK1 0.3605 20 N -1.5030 0.4950 -0.2138 N.am 1 UNK1 -0.6007 21 O 3.0614 1.9313 -1.7552 O.2 1 UNK1 -0.3703 22 C -2.9327 -2.7910 -0.4029 C.3 0 UNK0 0.3838 23 N 2.4031 0.9888 -1.3541 N.pl3 1 UNK1 0.6412 24 S 1.1163 -0.3361 1.4477 S.3 1 UNK1 0.1553 25 S 0.8655 1.5873 1.7686 S.3 1 UNK1 0.0474 26 N 3.2356 -1.7331 1.0655 N.ar 1 UNK1 -0.3657 27 H -2.1155 1.6758 1.4435 H 1 UNK1 0.2109 28 H 4.7447 0.0094 -2.0565 H 1 UNK1 0.1872 29 H 0.2690 2.5588 -0.4066 H 1 UNK1 0.1916 30 H -0.3293 3.4718 0.9850 H 1 UNK1 0.1996 31 H 5.9363 -1.9151 -0.9645 H 1 UNK1 0.1813 32 H 4.8427 -3.0369 1.0326 H 1 UNK1 0.1807 33 H -4.5551 -1.9642 -1.5950 H 0 UNK0 0.1647 34 H -5.0100 -3.3943 -0.6509 H 0 UNK0 0.1541 35 H -4.8105 -1.8272 0.1465 H 0 UNK0 0.1825 36 H -3.0719 -2.6619 1.7697 H 0 UNK0 0.1820 37 H -3.0856 -4.3159 1.1408 H 0 UNK0 0.1519 38 H -1.5730 -3.3915 1.1878 H 0 UNK0 0.1640 39 H -1.2885 -3.8987 -1.3181 H 0 UNK0 0.1613 40 H -2.8795 -4.6602 -1.5208 H 0 UNK0 0.1539 41 H -2.4359 -3.2350 -2.4807 H 0 UNK0 0.1648 @BOND 1 41 8 1 2 28 2 1 3 21 23 2 4 33 6 1 5 12 23 2 6 40 8 1 7 8 39 1 8 8 22 1 9 14 17 2 10 23 10 1 11 2 10 ar 12 2 3 ar 13 9 20 1 14 31 3 1 15 34 6 1 16 10 11 ar 17 6 22 1 18 6 35 1 19 18 22 1 20 18 16 1 21 3 4 ar 22 17 15 1 23 17 1 1 24 29 5 1 25 22 7 1 26 19 15 1 27 20 16 am 28 20 1 1 29 16 13 2 30 1 5 1 31 1 27 1 32 11 26 ar 33 11 24 1 34 4 32 1 35 4 26 ar 36 5 30 1 37 5 25 1 38 7 37 1 39 7 38 1 40 7 36 1 41 24 25 1