@MOLECULE 7-{[(2r)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1s)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoic acid 50 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.8478 0.6803 1.0675 S.3 1 UNK1111111111 -0.0143 2 O 3.8963 0.2886 1.2761 O.2 0 UNK0 -0.4944 3 O 1.6052 1.6331 1.7336 O.3 1 UNK1 -0.5296 4 O 3.0416 2.9386 0.6105 O.2 1 UNK1 -0.4823 5 O -3.7452 -2.3087 -0.7087 O.3 1 UNK1 -0.5549 6 O -5.1837 -2.8234 0.9210 O.2 1 UNK1 -0.4995 7 N 2.6420 -0.1569 -0.5515 N.am 1 UNK1 -0.5607 8 N -7.0118 -1.1826 -0.7602 N.3 1 UNK1 -0.6341 9 C 5.7040 -1.8809 -0.2997 C.3 0 UNK0 0.1036 10 C 4.2488 -1.8243 0.1983 C.3 0 UNK0 -0.3300 11 C 5.3767 -2.2094 1.1359 C.3 0 UNK0 -0.3034 12 C 6.0599 -3.0023 -1.2417 C.3 0 UNK0 -0.4531 13 C 6.4198 -0.5934 -0.6082 C.3 0 UNK0 -0.4597 14 C 3.6189 -0.4942 0.3934 C.2 0 UNK0 0.6106 15 C 1.9641 1.0764 -0.5034 C.2 1 UNK1 0.0899 16 C 1.0582 1.4294 -1.4312 C.2 1 UNK1 -0.2105 17 C 0.3268 2.7284 -1.4198 C.3 1 UNK1 -0.2627 18 C 2.3220 1.9775 0.6364 C.2 1 UNK1 0.6572 19 C -1.1899 2.5074 -1.5252 C.3 1 UNK1 -0.2633 20 C -1.7298 1.7975 -0.2734 C.3 1 UNK1 -0.2594 21 C -3.2268 1.5498 -0.4294 C.3 1 UNK1 -0.3227 22 C -5.5530 0.2407 0.5816 C.3 1 UNK1 -0.3475 23 C -5.6050 -0.8582 -0.4869 C.3 1 UNK1 0.0055 24 C -4.8554 -2.0849 0.0327 C.2 1 UNK1 0.5857 25 H 3.5569 -2.6069 -0.1279 H 0 UNK0 0.1769 26 H 5.6596 -1.5119 1.9274 H 0 UNK0 0.1834 27 H 5.4440 -3.2302 1.4990 H 0 UNK0 0.1602 28 H 5.8122 -2.7457 -2.2800 H 0 UNK0 0.1539 29 H 5.5410 -3.9382 -1.0024 H 0 UNK0 0.1500 30 H 7.1376 -3.2157 -1.2071 H 0 UNK0 0.1589 31 H 6.1776 -0.2241 -1.6129 H 0 UNK0 0.1554 32 H 7.5090 -0.7232 -0.5565 H 0 UNK0 0.1585 33 H 6.1643 0.2114 0.1005 H 0 UNK0 0.1760 34 H 2.4113 -0.7881 -1.3052 H 1 UNK1 0.3164 35 H 0.8068 0.7712 -2.2615 H 1 UNK1 0.1579 36 H 0.5541 3.3324 -0.5162 H 1 UNK1 0.1572 37 H 0.6750 3.3527 -2.2727 H 1 UNK1 0.1545 38 H -1.6973 3.4817 -1.6565 H 1 UNK1 0.1366 39 H -1.4252 1.9166 -2.4300 H 1 UNK1 0.1363 40 H -1.5124 2.4097 0.6253 H 1 UNK1 0.1544 41 H -1.1783 0.8453 -0.1216 H 1 UNK1 0.1612 42 H -3.7723 2.5012 -0.5574 H 1 UNK1 0.1512 43 H -3.4249 0.9395 -1.3284 H 1 UNK1 0.1510 44 H 1.8959 2.1144 2.5500 H 1 UNK1 0.3545 45 H -6.1113 1.1294 0.2264 H 1 UNK1 0.1797 46 H -6.0683 -0.0837 1.5106 H 1 UNK1 0.1831 47 H -5.1386 -0.5046 -1.4488 H 1 UNK1 0.1753 48 H -7.4898 -1.5524 0.0491 H 1 UNK1 0.2687 49 H -7.1219 -1.8163 -1.5353 H 1 UNK1 0.2620 50 H -3.1900 -3.0601 -0.3826 H 1 UNK1 0.3565 @BOND 1 1 21 1 2 1 22 1 3 2 14 2 4 3 18 1 5 3 44 1 6 4 18 2 7 5 24 1 8 5 50 1 9 6 24 2 10 7 14 am 11 7 15 1 12 7 34 1 13 8 23 1 14 8 48 1 15 8 49 1 16 9 10 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 14 1 22 10 25 1 23 11 26 1 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 15 16 2 32 15 18 1 33 16 17 1 34 16 35 1 35 17 19 1 36 17 36 1 37 17 37 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 1 50 23 47 1