@MOLECULE n-(4-{[({(2r)-3-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-d-valine 69 71 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9380 -2.9234 -0.0164 C.2 1 VAL1111111111 0.6195 2 N -5.7066 -2.1185 -0.1588 N.pl3 1 VAL1111111111 -0.5340 3 O -7.7099 -4.0190 0.4182 O.2 1 VAL1111111111 -0.4952 4 CA -7.0751 -1.6667 0.0697 C.3 1 VAL1111111111 -0.0043 5 CB -7.3471 -1.0073 1.4549 C.3 1 VAL1111111111 -0.0965 6 C 0.3061 3.7307 -0.2496 C.3 0 UNK0 -0.0622 7 N 0.9034 2.7496 0.6539 N.am 0 UNK0 -0.5497 8 C 2.1551 2.2376 0.3185 C.2 0 UNK0 0.5770 9 O 2.6436 2.5552 -0.7461 O.2 0 UNK0 -0.5069 10 C 2.7809 1.2382 1.2532 C.3 0 UNK0 -0.4432 11 C 3.8916 0.4427 0.4980 C.3 0 UNK0 0.1168 12 N 3.3943 -0.2640 -0.6853 N.3 0 UNK0 -0.6472 13 C 4.5193 -0.5665 1.4923 C.3 0 UNK0 -0.2992 14 C 5.6736 -1.2652 0.8514 C.ar 0 UNK0 -0.0130 15 C 6.9065 -0.6134 0.7519 C.ar 0 UNK0 -0.1752 16 C 7.9751 -1.2597 0.1389 C.ar 0 UNK0 0.0981 17 F 9.1462 -0.6542 0.0492 F 0 UNK0 -0.1351 18 C 7.8346 -2.5495 -0.3863 C.ar 0 UNK0 0.1421 19 F 8.8715 -3.1289 -0.9617 F 0 UNK0 -0.1325 20 C 6.6203 -3.2219 -0.3049 C.ar 0 UNK0 -0.2434 21 C 5.5641 -2.5561 0.3189 C.ar 0 UNK0 0.1930 22 F 4.4113 -3.1990 0.4126 F 0 UNK0 -0.1609 23 C -0.4760 3.0904 -1.4087 C.2 0 UNK0 0.5613 24 O -0.7865 3.7562 -2.3749 O.2 0 UNK0 -0.5155 25 N -0.7804 1.7574 -1.3126 N.am 0 UNK0 -0.5804 26 C -1.5529 1.0888 -2.3689 C.3 0 UNK0 -0.0559 27 C -3.9825 0.7063 -1.8479 C.ar 0 UNK0 -0.0618 28 C -2.6590 0.2765 -1.7574 C.ar 0 UNK0 -0.1301 29 C -2.3664 -0.9190 -1.0971 C.ar 0 UNK0 -0.0760 30 C -3.3783 -1.6784 -0.5305 C.ar 0 UNK0 -0.2888 31 C -4.7214 -1.2546 -0.6409 C.ar 0 UNK0 0.2586 32 C 0.3768 2.7101 2.0322 C.3 0 UNK0 -0.0552 33 C -0.9227 3.5086 2.1128 C.3 0 UNK0 -0.3604 34 S -0.8702 4.7357 0.7513 S.3 0 UNK0 0.0615 35 C -5.0134 -0.0488 -1.3018 C.ar 0 UNK0 -0.2881 36 CG1 -6.7554 -1.8271 2.6010 C.3 1 VAL1 -0.4628 37 CG2 -6.7919 0.4169 1.4744 C.3 1 VAL1 -0.4548 38 OXT -9.0958 -2.6368 -0.6583 O.3 1 VAL1 -0.5579 39 H -5.4020 -2.8543 0.4760 H 1 VAL1 0.3123 40 HA -7.3823 -0.9514 -0.7451 H 1 VAL1 0.1861 41 HB -8.4594 -0.9550 1.5848 H 1 VAL1 0.1497 42 H 1.0946 4.3998 -0.7038 H 0 UNK0 0.2100 43 H 3.2225 1.7625 2.1228 H 0 UNK0 0.1747 44 H 2.0298 0.5366 1.6604 H 0 UNK0 0.1672 45 H 4.6748 1.1686 0.1445 H 0 UNK0 0.1657 46 H 2.6700 -0.9279 -0.4781 H 0 UNK0 0.2498 47 H 3.0700 0.3865 -1.3903 H 0 UNK0 0.2803 48 H 4.8553 -0.0298 2.4041 H 0 UNK0 0.1526 49 H 3.7489 -1.2776 1.8491 H 0 UNK0 0.1583 50 H 7.0250 0.3975 1.1453 H 0 UNK0 0.1815 51 H 6.4965 -4.2241 -0.7177 H 0 UNK0 0.1969 52 H -0.5372 1.2161 -0.5044 H 0 UNK0 0.3113 53 H -1.9501 1.8540 -3.0839 H 0 UNK0 0.1801 54 H -0.8651 0.4411 -2.9660 H 0 UNK0 0.1481 55 H -4.2151 1.6452 -2.3544 H 0 UNK0 0.1569 56 H -1.3347 -1.2648 -1.0315 H 0 UNK0 0.1466 57 H -3.1411 -2.6081 -0.0222 H 0 UNK0 0.1586 58 H 0.2004 1.6461 2.3159 H 0 UNK0 0.1436 59 H 1.1363 3.1193 2.7402 H 0 UNK0 0.1426 60 H -1.8128 2.8624 2.0033 H 0 UNK0 0.1721 61 H -1.0275 4.0361 3.0767 H 0 UNK0 0.1730 62 H -6.0379 0.2962 -1.4008 H 0 UNK0 0.1601 63 HG11 -5.6607 -1.7842 2.6147 H 1 VAL1 0.1484 64 HG12 -7.1010 -1.4521 3.5720 H 1 VAL1 0.1526 65 HG13 -7.0466 -2.8850 2.5433 H 1 VAL1 0.1629 66 HG21 -7.2693 1.0521 0.7197 H 1 VAL1 0.1485 67 HG22 -6.9577 0.8909 2.4492 H 1 VAL1 0.1512 68 HG23 -5.7105 0.4365 1.2862 H 1 VAL1 0.1577 69 HXT -9.7041 -3.4123 -0.7529 H 1 VAL1 0.3591 @BOND 1 1 3 2 2 1 4 1 3 1 38 1 4 2 4 1 5 2 31 1 6 2 39 1 7 4 5 1 8 4 40 1 9 5 36 1 10 5 37 1 11 5 41 1 12 6 7 1 13 6 23 1 14 6 34 1 15 6 42 1 16 7 8 am 17 7 32 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 43 1 22 10 44 1 23 11 12 1 24 11 13 1 25 11 45 1 26 12 46 1 27 12 47 1 28 13 14 1 29 13 48 1 30 13 49 1 31 14 15 ar 32 14 21 ar 33 15 16 ar 34 15 50 1 35 16 17 1 36 16 18 ar 37 18 19 1 38 18 20 ar 39 20 21 ar 40 20 51 1 41 21 22 1 42 23 24 2 43 23 25 am 44 25 26 1 45 25 52 1 46 26 28 1 47 26 53 1 48 26 54 1 49 27 28 ar 50 27 35 ar 51 27 55 1 52 28 29 ar 53 29 30 ar 54 29 56 1 55 30 31 ar 56 30 57 1 57 31 35 ar 58 32 33 1 59 32 58 1 60 32 59 1 61 33 34 1 62 33 60 1 63 33 61 1 64 35 62 1 65 36 63 1 66 36 64 1 67 36 65 1 68 37 66 1 69 37 67 1 70 37 68 1 71 38 69 1