@MOLECULE 2-[5-amino-2-(3-methylphenyl)-6-oxo-1(6h)-pyrimidinyl]-n-[(2s)-5-[(diaminomethylene)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]acetamide 60 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 4.4479 -2.7619 0.4055 S.2 1 UNL1 0.3203 2 O 2.1612 -1.0760 1.6736 O.2 1 UNL1 -0.4259 3 O -1.1227 0.5170 -1.2903 O.2 1 UNL1 -0.5070 4 O -4.0885 2.6321 0.0564 O.2 1 UNL1 -0.5222 5 N 0.2592 0.4371 0.5045 N.am 1 UNL1 -0.5921 6 N -3.3814 0.4921 0.3492 N.ar 1 UNL1 -0.4236 7 N 2.5215 4.1307 0.0255 N.pl3 1 UNL1 -0.5738 8 N -4.7096 -1.3352 -0.3897 N.ar 1 UNL1 -0.4029 9 N 3.0022 -2.0475 -1.6095 N.ar 1 UNL1 -0.3241 10 N -6.5427 1.8177 -1.0196 N.pl3 1 UNL1 -0.5772 11 N 3.7272 6.2406 0.2451 N.pl3 1 UNL1 -0.6739 12 N 1.3766 6.1504 -0.0805 N.pl3 1 UNL1 -0.6236 13 C 1.4190 0.0662 -0.3030 C.3 1 UNL1 0.0211 14 C 2.3257 1.2734 -0.6097 C.3 1 UNL1 -0.2897 15 C 3.0165 1.8473 0.6299 C.3 1 UNL1 -0.2590 16 C 2.2230 -0.9746 0.4735 C.2 1 UNL1 0.4455 17 C 3.6247 3.2352 0.3206 C.3 1 UNL1 -0.0737 18 C -2.1022 0.9712 0.8738 C.3 1 UNL1 -0.1734 19 C -0.9656 0.6278 -0.0951 C.2 1 UNL1 0.5735 20 C -3.6059 -0.8805 0.1496 C.ar 1 UNL1 0.3416 21 C 3.1219 -1.8508 -0.3095 C.ar 1 UNL1 -0.1072 22 C -2.5527 -1.8336 0.5632 C.ar 1 UNL1 -0.0389 23 C -4.3177 1.4478 -0.0908 C.ar 1 UNL1 0.5519 24 C -5.5468 0.8987 -0.6920 C.ar 1 UNL1 0.0005 25 C -1.7211 -2.3786 -0.4120 C.ar 1 UNL1 -0.1351 26 C -2.4180 -2.1928 1.9051 C.ar 1 UNL1 -0.1545 27 C -5.6848 -0.4611 -0.8176 C.ar 1 UNL1 -0.0421 28 C -0.7351 -3.2988 -0.0436 C.ar 1 UNL1 0.0406 29 C -1.4239 -3.0971 2.2678 C.ar 1 UNL1 -0.1349 30 C -0.5851 -3.6484 1.2994 C.ar 1 UNL1 -0.1632 31 C 2.5878 5.4209 0.0753 C.cat 1 UNL1 0.5083 32 C 4.8355 -3.4079 -1.1440 C.ar 1 UNL1 -0.3487 33 C 3.9614 -2.9241 -2.0901 C.ar 1 UNL1 -0.0131 34 C 0.1325 -3.8954 -1.0961 C.3 1 UNL1 -0.4648 35 H 1.0612 -0.3755 -1.2852 H 1 UNL1 0.2096 36 H 1.6961 2.0689 -1.0784 H 1 UNL1 0.1977 37 H 3.0685 0.9954 -1.3798 H 1 UNL1 0.1481 38 H 3.8088 1.1700 0.9929 H 1 UNL1 0.1279 39 H 2.2880 1.9548 1.4583 H 1 UNL1 0.1558 40 H 0.4143 0.5433 1.4957 H 1 UNL1 0.3268 41 H 4.2420 3.5665 1.1833 H 1 UNL1 0.1092 42 H 4.3051 3.1672 -0.5586 H 1 UNL1 0.1374 43 H -1.9324 0.5392 1.8868 H 1 UNL1 0.1696 44 H -2.1357 2.0900 0.9986 H 1 UNL1 0.2131 45 H -1.8365 -2.0832 -1.4577 H 1 UNL1 0.1812 46 H -3.0912 -1.7809 2.6540 H 1 UNL1 0.1590 47 H -6.5624 -0.9410 -1.2572 H 1 UNL1 0.1854 48 H -1.3017 -3.3789 3.3119 H 1 UNL1 0.1502 49 H 0.1876 -4.3546 1.5951 H 1 UNL1 0.1508 50 H 5.6505 -4.0893 -1.3106 H 1 UNL1 0.1887 51 H 3.9491 -3.1528 -3.1506 H 1 UNL1 0.1857 52 H -0.4637 -4.4725 -1.8200 H 1 UNL1 0.1666 53 H 0.6607 -3.1169 -1.6723 H 1 UNL1 0.1768 54 H 0.8952 -4.5721 -0.6938 H 1 UNL1 0.1486 55 H -6.2643 2.7867 -1.0048 H 1 UNL1 0.3021 56 H -7.1505 1.5771 -1.7785 H 1 UNL1 0.2844 57 H 3.5732 7.1838 0.5572 H 1 UNL1 0.2940 58 H 4.5241 5.8151 0.6808 H 1 UNL1 0.2872 59 H 1.4107 6.8967 -0.7565 H 1 UNL1 0.2823 60 H 0.5692 5.5507 -0.2243 H 1 UNL1 0.3031 @BOND 1 51 33 1 2 33 9 ar 3 33 32 ar 4 52 34 1 5 56 10 1 6 53 34 1 7 9 21 ar 8 45 25 1 9 37 14 1 10 50 32 1 11 3 19 2 12 35 13 1 13 47 27 1 14 32 1 ar 15 34 54 1 16 34 28 1 17 36 14 1 18 10 55 1 19 10 24 1 20 27 24 ar 21 27 8 ar 22 59 12 1 23 24 23 ar 24 14 13 1 25 14 15 1 26 42 17 1 27 25 28 ar 28 25 22 ar 29 8 20 ar 30 21 1 ar 31 21 16 1 32 13 16 1 33 13 5 1 34 60 12 1 35 19 5 am 36 19 18 1 37 23 4 2 38 23 6 ar 39 12 31 1 40 28 30 ar 41 7 31 2 42 7 17 1 43 31 11 1 44 20 6 ar 45 20 22 1 46 11 57 1 47 11 58 1 48 17 15 1 49 17 41 1 50 6 18 1 51 16 2 2 52 5 40 1 53 22 26 ar 54 15 38 1 55 15 39 1 56 18 44 1 57 18 43 1 58 30 49 1 59 30 29 ar 60 26 29 ar 61 26 46 1 62 29 48 1