@MOLECULE (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrrolidine-2-carboxamide 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7513 -1.9548 -0.9867 N.3 1 UNL1111 -0.6182 2 C 2.7644 -0.6442 -0.3202 C.3 1 UNL1111 0.0014 3 C 1.3511 -0.3168 0.1989 C.2 1 UNL1111 0.5121 4 O 0.5972 -1.2063 0.5553 O.2 1 UNL1111 -0.5653 5 C 3.7154 -0.6683 0.8975 C.3 1 UNL1111 -0.2961 6 C 5.1442 -0.5463 0.4623 C.ar 1 UNL1111 0.0205 7 C 5.8121 0.6752 0.5651 C.ar 1 UNL1111 -0.1795 8 C 5.8161 -1.6629 -0.0419 C.ar 1 UNL1111 -0.1383 9 C 7.1469 0.7752 0.1762 C.ar 1 UNL1111 -0.1483 10 C 7.1507 -1.5618 -0.4246 C.ar 1 UNL1111 -0.1479 11 C 7.8193 -0.3432 -0.3141 C.ar 1 UNL1111 -0.1648 12 N 0.9481 0.9900 0.3069 N.am 1 UNL1111 -0.4911 13 C -0.4448 1.3048 0.6537 C.3 1 UNL1111 0.0175 14 C -1.3826 0.7715 -0.4521 C.2 1 UNL1111 0.5465 15 O -1.3585 1.2085 -1.5862 O.2 1 UNL1111 -0.5507 16 C -0.5339 2.8464 0.6956 C.3 1 UNL1111 -0.2781 17 C 0.8595 3.3735 0.3004 C.3 1 UNL1111 -0.2699 18 C 1.6237 2.1615 -0.2723 C.3 1 UNL1111 -0.0559 19 C -3.2383 -0.7396 -1.0322 C.3 1 UNL1111 -0.0715 20 C -4.5888 -0.8452 -0.3732 C.ar 1 UNL1111 -0.0157 21 C -5.5195 0.1576 -0.5470 C.ar 1 UNL1111 -0.0944 22 C -7.8376 0.9504 -0.3781 C.3 1 UNL1111 -0.2587 23 C -7.0809 -1.0419 0.8352 C.ar 1 UNL1111 -0.1109 24 C -6.1538 -2.0457 1.0210 C.ar 1 UNL1111 -0.1221 25 C -4.8859 -1.9670 0.4241 C.ar 1 UNL1111 -0.2647 26 N -2.2819 -0.1839 -0.0646 N.am 1 UNL1111 -0.5644 27 N -6.7476 0.1038 0.1105 N.ar 1 UNL1111 -0.2407 28 H 2.3786 -2.6749 -0.3795 H 1 UNL1111 0.2667 29 H 2.1974 -1.9358 -1.8309 H 1 UNL1111 0.2573 30 H 3.1126 0.1189 -1.0624 H 1 UNL1111 0.1624 31 H 3.5662 -1.6109 1.4693 H 1 UNL1111 0.1709 32 H 3.4451 0.1416 1.6053 H 1 UNL1111 0.1543 33 H 5.2971 1.5509 0.9511 H 1 UNL1111 0.1453 34 H 5.2819 -2.6076 -0.1529 H 1 UNL1111 0.1694 35 H 7.6659 1.7270 0.2568 H 1 UNL1111 0.1425 36 H 7.6713 -2.4341 -0.8138 H 1 UNL1111 0.1468 37 H 8.8619 -0.2649 -0.6119 H 1 UNL1111 0.1459 38 H -0.6818 0.8467 1.6465 H 1 UNL1111 0.1631 39 H -1.3040 3.2185 -0.0066 H 1 UNL1111 0.1665 40 H -0.8277 3.1991 1.6966 H 1 UNL1111 0.1459 41 H 0.7859 4.1853 -0.4408 H 1 UNL1111 0.1476 42 H 1.3835 3.7894 1.1770 H 1 UNL1111 0.1431 43 H 1.5561 2.1410 -1.3837 H 1 UNL1111 0.1472 44 H 2.6937 2.1706 0.0148 H 1 UNL1111 0.1398 45 H -2.8851 -1.7422 -1.3759 H 1 UNL1111 0.1521 46 H -3.2712 -0.0946 -1.9454 H 1 UNL1111 0.1746 47 H -5.3270 1.0380 -1.1550 H 1 UNL1111 0.1640 48 H -8.3499 0.5011 -1.2475 H 1 UNL1111 0.1461 49 H -8.5834 1.1106 0.4208 H 1 UNL1111 0.1535 50 H -7.4538 1.9425 -0.6742 H 1 UNL1111 0.1556 51 H -8.0765 -1.0753 1.2649 H 1 UNL1111 0.1548 52 H -6.4088 -2.9097 1.6318 H 1 UNL1111 0.1517 53 H -4.1603 -2.7555 0.5644 H 1 UNL1111 0.1581 54 H -2.2376 -0.6386 0.8349 H 1 UNL1111 0.3241 @BOND 1 1 28 1 2 1 29 1 3 2 3 1 4 2 1 1 5 2 30 1 6 3 12 am 7 3 4 2 8 5 2 1 9 5 31 1 10 5 32 1 11 6 5 1 12 6 7 ar 13 6 8 ar 14 7 9 ar 15 7 33 1 16 8 34 1 17 9 11 ar 18 9 35 1 19 10 8 ar 20 10 36 1 21 11 10 ar 22 11 37 1 23 13 14 1 24 13 16 1 25 13 12 1 26 13 38 1 27 14 15 2 28 14 26 am 29 16 17 1 30 16 39 1 31 16 40 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 12 1 36 18 43 1 37 18 44 1 38 19 20 1 39 19 26 1 40 19 45 1 41 19 46 1 42 20 21 ar 43 20 25 ar 44 21 27 ar 45 21 47 1 46 22 27 1 47 22 48 1 48 22 49 1 49 22 50 1 50 23 24 ar 51 23 27 ar 52 23 51 1 53 24 25 ar 54 24 52 1 55 25 53 1 56 26 54 1