@MOLECULE (2s)-2-({[(1s)-1-carboxy-2-(2-oxiranyl)ethyl]carbamoyl}amino)-6-[(4-iodobenzoyl)amino]hexanoic acid 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C -9.2872 0.3200 -1.5147 C.3 1 UNK111111 -0.1364 2 O -10.3298 -0.6611 -1.5029 O.3 1 UNK111111 -0.3406 3 C -9.3255 -0.7601 -0.4900 C.3 1 UNK111111 0.0297 4 C -8.4242 -1.9651 -0.6109 C.3 1 UNK111111 -0.3189 5 C -7.1101 -1.7241 0.1521 C.3 1 UNK111111 0.0421 6 C -6.3501 -3.0460 0.2340 C.2 1 UNK111111 0.5897 7 O -6.8996 -3.8382 1.1811 O.3 1 UNK111111 -0.5479 8 O -5.4065 -3.3939 -0.4226 O.2 1 UNK111111 -0.4999 9 N -6.2771 -0.7526 -0.5503 N.am 1 UNK111111 -0.6088 10 C -5.6571 0.2421 0.2101 C.2 0 UNK0 0.7149 11 O -5.9294 0.4322 1.3806 O.2 0 UNK0 -0.5534 12 N -4.6874 0.9852 -0.4718 N.am 1 UNK1 -0.6024 13 C -4.1208 2.1444 0.2191 C.3 1 UNK1 0.0263 14 C -4.7200 3.4141 -0.3735 C.2 1 UNK1 0.5894 15 O -4.4614 4.4728 0.4260 O.3 1 UNK1 -0.5472 16 O -5.3296 3.5265 -1.4031 O.2 1 UNK1 -0.5048 17 C -2.5926 2.1786 0.0205 C.3 1 UNK1 -0.2823 18 C -1.9355 1.0223 0.7825 C.3 1 UNK1 -0.2597 19 C -0.4485 0.9266 0.4364 C.3 1 UNK1 -0.3032 20 C 0.1877 -0.2556 1.1923 C.3 1 UNK1 -0.0615 21 N 1.5880 -0.4329 0.7982 N.am 1 UNK1 -0.6023 22 C 2.5929 0.1582 1.5398 C.2 1 UNK1 0.5768 23 O 2.3538 0.7480 2.5730 O.2 1 UNK1 -0.5075 24 C 3.9709 0.0066 0.9923 C.ar 1 UNK1 -0.1312 25 C 4.7712 1.1452 0.9046 C.ar 1 UNK1 -0.0860 26 C 6.0701 1.0437 0.4090 C.ar 1 UNK1 -0.1652 27 C 6.5478 -0.2049 0.0184 C.ar 1 UNK1 -0.0389 28 I 8.5163 -0.3663 -0.7404 I 1 UNK1 -0.0056 29 C 5.7629 -1.3508 0.1192 C.ar 1 UNK1 -0.1647 30 C 4.4637 -1.2401 0.6126 C.ar 1 UNK1 -0.1127 31 H -8.6116 0.2673 -2.3637 H 1 UNK1 0.1511 32 H -9.5997 1.3325 -1.2721 H 1 UNK1 0.1522 33 H -9.6825 -0.5430 0.5224 H 1 UNK1 0.1573 34 H -8.9427 -2.8599 -0.1992 H 1 UNK1 0.1775 35 H -8.2321 -2.2047 -1.6775 H 1 UNK1 0.1706 36 H -7.3335 -1.3573 1.2019 H 1 UNK1 0.2149 37 H -6.4468 -4.7130 1.2870 H 1 UNK1 0.3601 38 H -5.9086 -1.0364 -1.4482 H 1 UNK1 0.3234 39 H -4.6920 1.0350 -1.4840 H 1 UNK1 0.3211 40 H -4.3628 2.0968 1.3251 H 1 UNK1 0.2137 41 H -4.8344 5.3282 0.0928 H 1 UNK1 0.3597 42 H -2.3398 2.1217 -1.0556 H 1 UNK1 0.1501 43 H -2.1932 3.1489 0.3818 H 1 UNK1 0.1639 44 H -2.0682 1.1605 1.8739 H 1 UNK1 0.1489 45 H -2.4465 0.0689 0.5361 H 1 UNK1 0.1540 46 H -0.3107 0.8040 -0.6531 H 1 UNK1 0.1394 47 H 0.0748 1.8645 0.7070 H 1 UNK1 0.1544 48 H 0.1311 -0.0809 2.2948 H 1 UNK1 0.1702 49 H -0.3629 -1.2002 0.9841 H 1 UNK1 0.1388 50 H 1.7647 -0.8248 -0.1101 H 1 UNK1 0.3092 51 H 4.3811 2.1113 1.2355 H 1 UNK1 0.1754 52 H 6.6857 1.9415 0.3436 H 1 UNK1 0.1714 53 H 6.1378 -2.3318 -0.1740 H 1 UNK1 0.1699 54 H 3.8440 -2.1326 0.7122 H 1 UNK1 0.1651 @BOND 1 31 1 1 2 35 4 1 3 1 2 1 4 1 32 1 5 1 3 1 6 2 3 1 7 39 12 1 8 38 9 1 9 16 14 2 10 42 17 1 11 28 27 1 12 46 19 1 13 4 3 1 14 4 34 1 15 4 5 1 16 9 5 1 17 9 10 am 18 3 33 1 19 12 10 am 20 12 13 1 21 8 6 2 22 14 13 1 23 14 15 1 24 53 29 1 25 50 21 1 26 27 29 ar 27 27 26 ar 28 17 13 1 29 17 43 1 30 17 18 1 31 41 15 1 32 29 30 ar 33 5 6 1 34 5 36 1 35 10 11 2 36 13 40 1 37 6 7 1 38 52 26 1 39 26 25 ar 40 19 47 1 41 19 18 1 42 19 20 1 43 45 18 1 44 30 54 1 45 30 24 ar 46 18 44 1 47 21 20 1 48 21 22 am 49 25 24 ar 50 25 51 1 51 49 20 1 52 24 22 1 53 7 37 1 54 20 48 1 55 22 23 2