@MOLECULE 4-hydroxyhippuryl-histidyl-leucine 59 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4315 -0.2639 1.5493 O.2 1 HIS1111111111 -0.5912 2 O -1.2258 3.5618 0.2480 O.3 1 HIS1111111111 -0.5561 3 OXT -3.0376 4.4023 1.2359 O.2 1 HIS1111111111 -0.4894 4 O 0.6592 0.4525 -0.1394 O.2 0 UNK0 -0.5547 5 O 4.1040 -1.4510 1.7780 O.2 0 UNK0 -0.5484 6 O 8.7135 0.3261 -2.1224 O.3 0 UNK0 -0.4658 7 N -2.1589 1.0972 0.2655 N.am 1 HIS1 -0.5684 8 N -0.1935 -0.9240 1.4371 N.am 1 HIS1 -0.5956 9 ND1 -4.4022 -2.5099 0.3820 N.ar 1 HIS1 -0.3403 10 NE2 -4.4666 -3.6583 -1.5465 N.ar 1 HIS1 -0.3751 11 N 3.1523 0.4536 1.0543 N.am 0 UNK0 -0.5703 12 CB -3.7891 2.3276 -1.1318 C.3 1 HIS1 -0.3121 13 CG -4.5502 1.0559 -1.5590 C.3 1 HIS1 -0.0460 14 CA -3.1538 2.1639 0.2651 C.3 1 HIS1 0.0224 15 CA -1.3798 -1.2050 0.6305 C.3 1 HIS1 0.0177 16 CB -1.9664 -2.5833 0.9953 C.3 1 HIS1 -0.2771 17 C -2.4270 -0.0944 0.8813 C.2 1 HIS1 0.5649 18 CD1 -4.9004 1.1416 -3.0483 C.3 1 HIS1 -0.4550 19 CD2 -5.8192 0.8659 -0.7236 C.3 1 HIS1 -0.4594 20 C -2.5153 3.4889 0.6581 C.2 1 HIS1 0.6011 21 CG -3.0938 -2.9153 0.1025 C.ar 1 HIS1 -0.0296 22 C 0.7766 -0.0749 0.9502 C.2 0 UNK0 0.5697 23 CD2 -3.1585 -3.6359 -1.0952 C.ar 1 HIS1 -0.0764 24 C 1.9703 0.1855 1.8636 C.3 0 UNK0 -0.1509 25 CE1 -5.2054 -2.9684 -0.6569 C.ar 1 HIS1 0.0708 26 C 4.1686 -0.4920 1.0282 C.2 0 UNK0 0.5980 27 C 5.3427 -0.2420 0.1633 C.ar 0 UNK0 -0.2200 28 C 6.5000 -0.9660 0.4766 C.ar 0 UNK0 0.0053 29 C 5.3392 0.6468 -0.9172 C.ar 0 UNK0 -0.0379 30 C 7.6620 -0.7955 -0.2660 C.ar 0 UNK0 -0.3349 31 C 6.4862 0.8311 -1.6758 C.ar 0 UNK0 -0.2651 32 C 7.6342 0.1023 -1.3364 C.ar 0 UNK0 0.3328 33 HB1 -4.4780 3.1944 -1.1277 H 1 HIS1 0.1608 34 HB2 -3.0057 2.5610 -1.8791 H 1 HIS1 0.1574 35 HG -3.8874 0.1678 -1.4082 H 1 HIS1 0.1365 36 HA -3.9616 1.9301 1.0267 H 1 HIS1 0.2063 37 HA -1.0998 -1.2007 -0.4650 H 1 HIS1 0.1906 38 H -1.2893 1.2523 -0.2472 H 1 HIS1 0.3572 39 HB1 -1.1713 -3.3597 0.9160 H 1 HIS1 0.1768 40 HB2 -2.2936 -2.5917 2.0605 H 1 HIS1 0.1743 41 HD11 -5.4346 0.2423 -3.3789 H 1 HIS1 0.1500 42 HD12 -4.0007 1.2240 -3.6680 H 1 HIS1 0.1445 43 HD13 -5.5400 2.0022 -3.2672 H 1 HIS1 0.1441 44 HD21 -5.5823 0.7141 0.3371 H 1 HIS1 0.1517 45 HD22 -6.3828 -0.0119 -1.0585 H 1 HIS1 0.1425 46 HD23 -6.4871 1.7300 -0.7968 H 1 HIS1 0.1481 47 H -0.1385 -1.3487 2.3485 H 1 HIS1 0.3237 48 HD1 -4.6413 -1.8703 1.1188 H 1 HIS1 0.3422 49 HD2 -2.3764 -4.1262 -1.6397 H 1 HIS1 0.1791 50 H 2.1635 -0.6711 2.5605 H 0 UNK0 0.1971 51 H 1.7488 1.0772 2.5022 H 0 UNK0 0.1725 52 H -0.7762 4.4074 0.4962 H 1 HIS1 0.3581 53 HE1 -6.2657 -2.8011 -0.7137 H 1 HIS1 0.1857 54 H 3.0504 1.1675 0.3480 H 0 UNK0 0.3241 55 H 6.4803 -1.6722 1.3153 H 0 UNK0 0.1778 56 H 4.4353 1.1970 -1.1837 H 0 UNK0 0.1528 57 H 8.5614 -1.3478 -0.0198 H 0 UNK0 0.1679 58 H 6.5114 1.5174 -2.5187 H 0 UNK0 0.1824 59 H 9.4869 -0.2385 -1.8746 H 0 UNK0 0.3323 @BOND 1 1 17 2 2 2 20 1 3 2 52 1 4 3 20 2 5 4 22 2 6 5 26 2 7 6 32 1 8 6 59 1 9 7 14 1 10 7 17 am 11 7 38 1 12 8 15 1 13 8 22 am 14 8 47 1 15 9 21 ar 16 9 25 ar 17 9 48 1 18 10 23 ar 19 10 25 ar 20 11 24 1 21 11 26 am 22 11 54 1 23 12 13 1 24 12 14 1 25 12 33 1 26 12 34 1 27 13 18 1 28 13 19 1 29 13 35 1 30 14 20 1 31 14 36 1 32 15 16 1 33 15 17 1 34 15 37 1 35 16 21 1 36 16 39 1 37 16 40 1 38 18 41 1 39 18 42 1 40 18 43 1 41 19 44 1 42 19 45 1 43 19 46 1 44 21 23 ar 45 22 24 1 46 23 49 1 47 24 50 1 48 24 51 1 49 25 53 1 50 26 27 1 51 27 28 ar 52 27 29 ar 53 28 30 ar 54 28 55 1 55 29 31 ar 56 29 56 1 57 30 32 ar 58 30 57 1 59 31 32 ar 60 31 58 1