@MOLECULE 6-{4-[(2s)-2-amino-2-carboxyethyl]-3-[(3s)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridiniumyl}-l-norleucine 58 58 0 0 0 SMALL GASTEIGER @ATOM 1 O1 -1.1118 -2.8341 1.3234 O.3 1 <1> -0.4583 2 O2 -3.4609 -3.4515 -1.1834 O.3 1 <1> -0.5420 3 O3 -5.0640 2.5655 -1.1818 O.3 1 <1> -0.5475 4 O4 7.6445 -1.0163 1.2732 O.3 1 <1> -0.5561 5 O5 -4.6677 -3.5508 0.6871 O.2 1 <1> -0.5187 6 O6 -4.9865 2.0800 0.9950 O.2 1 <1> -0.5375 7 O7 7.8610 -0.6023 -0.9086 O.2 1 <1> -0.5160 8 N1 1.0060 -0.8314 -0.8662 N.ar 1 <1> -0.2076 9 N2 -5.3844 -0.8319 0.0289 N.3 1 <1> -0.6569 10 N3 -3.3091 4.4566 1.0609 N.3 1 <1> -0.6366 11 N4 7.1196 2.1158 -0.4938 N.3 1 <1> -0.6233 12 C1 -1.1419 0.2396 -0.5785 C.ar 1 <1> 0.0239 13 C2 2.4352 -0.6562 -1.1429 C.3 1 <1> -0.0968 14 C3 -1.6065 -0.8221 0.2338 C.ar 1 <1> -0.1796 15 C4 3.1600 0.0614 0.0122 C.3 1 <1> -0.3002 16 C5 -2.0251 1.3974 -0.9333 C.3 1 <1> -0.2768 17 C6 4.6432 0.2266 -0.3294 C.3 1 <1> -0.2722 18 C7 0.1470 0.2399 -1.0724 C.ar 1 <1> -0.1343 19 C8 -2.9730 -0.8835 0.8180 C.3 1 <1> -0.2910 20 C9 -2.0636 2.4145 0.2153 C.3 1 <1> -0.3174 21 C10 5.3813 0.9262 0.8167 C.3 1 <1> -0.2788 22 C11 -0.6771 -1.8436 0.5016 C.ar 1 <1> 0.2922 23 C12 0.6170 -1.8525 -0.0053 C.ar 1 <1> -0.2707 24 C13 -4.0261 -1.3661 -0.2106 C.3 1 <1> -0.0002 25 C14 -3.2078 3.4328 0.0118 C.3 1 <1> -0.0093 26 C15 6.8879 1.1122 0.5500 C.3 1 <1> -0.0020 27 C16 -4.1122 -2.8814 -0.1437 C.2 1 <1> 0.6316 28 C17 -4.5046 2.6414 0.0442 C.2 1 <1> 0.6467 29 C18 7.5039 -0.2331 0.1785 C.2 1 <1> 0.5796 30 H1 2.8914 -1.6565 -1.3263 H 1 <1> 0.1545 31 H2 2.5528 -0.0845 -2.0907 H 1 <1> 0.1493 32 H3 3.0362 -0.5126 0.9509 H 1 <1> 0.1546 33 H4 2.6909 1.0452 0.2031 H 1 <1> 0.1505 34 H5 -1.6814 1.8925 -1.8639 H 1 <1> 0.1504 35 H6 -3.0443 1.0264 -1.1784 H 1 <1> 0.1691 36 H7 4.7515 0.8068 -1.2661 H 1 <1> 0.1424 37 H8 5.0970 -0.7640 -0.5324 H 1 <1> 0.1465 38 H9 0.5315 1.0569 -1.6784 H 1 <1> 0.1594 39 H10 -3.2719 0.1150 1.2080 H 1 <1> 0.1619 40 H11 -2.9885 -1.5423 1.7174 H 1 <1> 0.1798 41 H12 -1.0947 2.9432 0.2861 H 1 <1> 0.1500 42 H13 -2.1828 1.8909 1.1858 H 1 <1> 0.1664 43 H14 4.9330 1.9263 1.0001 H 1 <1> 0.1670 44 H15 5.2505 0.3534 1.7577 H 1 <1> 0.1581 45 H16 1.3289 -2.6373 0.2043 H 1 <1> 0.1675 46 H17 -3.7234 -1.0513 -1.2481 H 1 <1> 0.1819 47 H18 -3.0916 3.9594 -0.9752 H 1 <1> 0.1801 48 H19 7.3809 1.4848 1.4945 H 1 <1> 0.1786 49 H20 -5.9175 -1.4113 0.6665 H 1 <1> 0.2685 50 H21 -5.3547 0.1032 0.4101 H 1 <1> 0.2696 51 H22 -3.5484 4.0666 1.9626 H 1 <1> 0.2678 52 H23 -2.4632 4.9974 1.1475 H 1 <1> 0.2598 53 H24 -0.4354 -3.5438 1.4441 H 1 <1> 0.3248 54 H25 8.1002 2.2277 -0.7095 H 1 <1> 0.2623 55 H26 6.6231 1.9061 -1.3475 H 1 <1> 0.2613 56 H27 -3.4835 -4.4410 -1.1592 H 1 <1> 0.3496 57 H28 -5.8432 1.9485 -1.2298 H 1 <1> 0.3664 58 H29 8.0521 -1.8983 1.0873 H 1 <1> 0.3574 @BOND 1 1 22 1 2 1 53 1 3 2 27 1 4 2 56 1 5 3 28 1 6 3 57 1 7 4 29 1 8 4 58 1 9 5 27 2 10 6 28 2 11 7 29 2 12 8 13 1 13 8 18 ar 14 8 23 ar 15 9 24 1 16 9 49 1 17 9 50 1 18 10 25 1 19 10 51 1 20 10 52 1 21 11 26 1 22 11 54 1 23 11 55 1 24 12 14 ar 25 12 16 1 26 12 18 ar 27 13 15 1 28 13 30 1 29 13 31 1 30 14 19 1 31 14 22 ar 32 15 17 1 33 15 32 1 34 15 33 1 35 16 20 1 36 16 34 1 37 16 35 1 38 17 21 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 24 1 43 19 39 1 44 19 40 1 45 20 25 1 46 20 41 1 47 20 42 1 48 21 26 1 49 21 43 1 50 21 44 1 51 22 23 ar 52 23 45 1 53 24 27 1 54 24 46 1 55 25 28 1 56 25 47 1 57 26 29 1 58 26 48 1