@MOLECULE n,n'-bis(4-azidobenzoyl)-l-cystine 54 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 SG -1.6677 3.7058 0.5875 S.3 1 CYS1 0.0245 2 SG -0.3923 2.1901 0.4623 S.3 1 CYS1 -0.0186 3 O -2.7840 2.8055 -2.6008 O.3 1 CYS1 -0.5506 4 O -0.2803 -1.4709 0.4834 O.3 1 CYS1 -0.5630 5 O -5.2868 0.2476 0.2787 O.2 0 UNK0 -0.5110 6 O 2.9775 0.8133 2.9174 O.2 0 UNK0 -0.5190 7 OXT -4.1391 4.4581 -1.9594 O.2 1 CYS1 -0.4871 8 OXT -1.7286 -0.8712 2.0706 O.2 1 CYS1 -0.5019 9 N -3.4799 1.1300 -0.7524 N.am 1 CYS1 -0.6023 10 N 1.6914 -0.0248 1.2646 N.am 1 CYS1 -0.6019 11 N -1.8781 -5.0239 -1.1092 N.2 0 UNK0 -0.4277 12 N 7.3874 -0.5409 -1.5543 N.2 0 UNK0 -0.4272 13 N -1.7708 -5.9413 -0.2644 N.2 0 UNK0 0.4288 14 N 8.3020 0.2656 -1.8313 N.2 0 UNK0 0.4308 15 N -1.5882 -6.8982 0.3149 N.2 0 UNK0 -0.1507 16 N 9.2192 0.8055 -2.2222 N.2 0 UNK0 -0.1600 17 CA -3.9651 2.4861 -0.5456 C.3 1 CYS1 0.0380 18 CA 0.4889 0.1300 2.0757 C.3 1 CYS1 0.0474 19 CB -3.3906 3.1303 0.7239 C.3 1 CYS1 -0.3839 20 CB -0.0025 1.5818 2.1446 C.3 1 CYS1 -0.3791 21 C -4.2238 0.0617 -0.2760 C.2 0 UNK0 0.5979 22 C 2.9133 0.3541 1.7954 C.2 0 UNK0 0.5966 23 C -3.6649 3.3758 -1.7456 C.2 1 CYS1 0.6102 24 C -0.6394 -0.7615 1.5749 C.2 1 CYS1 0.6173 25 C -3.6218 -1.2766 -0.4966 C.ar 0 UNK0 -0.1841 26 C 4.0832 0.1395 0.9091 C.ar 0 UNK0 -0.1737 27 C -3.6238 -2.1756 0.5699 C.ar 0 UNK0 0.0008 28 C 4.9847 1.1867 0.7317 C.ar 0 UNK0 -0.0340 29 C -3.0882 -1.6401 -1.7353 C.ar 0 UNK0 -0.0656 30 C 4.2988 -1.0993 0.2982 C.ar 0 UNK0 -0.0699 31 C -3.0570 -3.4385 0.4146 C.ar 0 UNK0 -0.3017 32 C 6.1015 1.0133 -0.0817 C.ar 0 UNK0 -0.2738 33 C -2.5199 -2.8942 -1.9053 C.ar 0 UNK0 -0.2136 34 C 5.4085 -1.2907 -0.5105 C.ar 0 UNK0 -0.1944 35 C -2.5012 -3.7925 -0.8221 C.ar 0 UNK0 0.1993 36 C 6.3083 -0.2252 -0.7034 C.ar 0 UNK0 0.2180 37 HA -5.1013 2.4470 -0.4356 H 1 CYS1 0.2104 38 HA 0.7327 -0.2022 3.1394 H 1 CYS1 0.2029 39 HB1 -3.5201 2.4342 1.5792 H 1 CYS1 0.1904 40 HB2 -3.9801 4.0378 0.9866 H 1 CYS1 0.1917 41 HB1 0.7930 2.2175 2.5951 H 1 CYS1 0.1989 42 HB2 -0.8756 1.6550 2.8218 H 1 CYS1 0.1811 43 H -2.5589 1.0094 -1.1489 H 1 CYS1 0.3352 44 H 1.5815 -0.3249 0.3058 H 1 CYS1 0.3386 45 H -4.0622 -1.8808 1.5313 H 0 UNK0 0.1883 46 H 4.8162 2.1422 1.2371 H 0 UNK0 0.1730 47 H -3.1230 -0.9429 -2.5767 H 0 UNK0 0.1708 48 H 3.6001 -1.9227 0.4640 H 0 UNK0 0.1667 49 H -3.0649 -4.1330 1.2504 H 0 UNK0 0.1710 50 H 6.7994 1.8343 -0.2191 H 0 UNK0 0.1656 51 H -2.0992 -3.1949 -2.8662 H 0 UNK0 0.1865 52 H 5.5937 -2.2508 -0.9945 H 0 UNK0 0.1840 53 H -2.5539 3.3839 -3.3720 H 1 CYS1 0.3607 54 H -0.9713 -2.1059 0.1567 H 1 CYS1 0.3691 @BOND 1 53 3 1 2 51 33 1 3 3 23 1 4 47 29 1 5 16 14 2 6 7 23 2 7 33 29 ar 8 33 35 ar 9 14 12 2 10 23 17 1 11 29 25 ar 12 12 36 1 13 43 9 1 14 11 35 1 15 11 13 2 16 52 34 1 17 35 31 ar 18 9 17 1 19 9 21 am 20 36 34 ar 21 36 32 ar 22 17 37 1 23 17 19 1 24 34 30 ar 25 25 21 1 26 25 27 ar 27 21 5 2 28 13 15 2 29 50 32 1 30 32 28 ar 31 54 4 1 32 30 48 1 33 30 26 ar 34 44 10 1 35 31 27 ar 36 31 49 1 37 2 1 1 38 2 20 1 39 4 24 1 40 27 45 1 41 1 19 1 42 19 40 1 43 19 39 1 44 28 26 ar 45 28 46 1 46 26 22 1 47 10 22 am 48 10 18 1 49 24 8 2 50 24 18 1 51 22 6 2 52 18 20 1 53 18 38 1 54 20 41 1 55 20 42 1