@MOLECULE 4-[(2r)-2-{[(2r)-2-hydroxy-2-phenylethyl]amino}propyl]benzoic acid 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9484 -1.8982 -0.4004 O.3 1 UNL1111111111 -0.5705 2 O 6.5636 0.2739 -0.8702 O.3 1 UNL1111111111 -0.5609 3 O 5.8734 2.3168 -0.3235 O.2 1 UNL1111111111 -0.5066 4 N -1.5704 -1.7647 0.4682 N.3 1 UNL1111111111 -0.5739 5 C -0.2157 -1.5095 -0.0642 C.3 1 UNL1111111111 0.1000 6 C 0.7412 -1.4562 1.1569 C.3 1 UNL1111111111 -0.3301 7 C -2.6371 -1.5849 -0.5377 C.3 1 UNL1111111111 -0.1269 8 C -3.9158 -1.1564 0.2272 C.3 1 UNL1111111111 0.1390 9 C 0.2537 -2.5717 -1.0708 C.3 1 UNL1111111111 -0.5067 10 C 2.0242 -0.7955 0.7703 C.ar 1 UNL1111111111 0.0794 11 C -4.1427 0.3242 0.1034 C.ar 1 UNL1111111111 -0.0705 12 C 2.0875 0.5997 0.6836 C.ar 1 UNL1111111111 -0.2131 13 C 3.1546 -1.5648 0.4816 C.ar 1 UNL1111111111 -0.2214 14 C -3.4541 1.1847 0.9610 C.ar 1 UNL1111111111 -0.1477 15 C -5.0009 0.8395 -0.8660 C.ar 1 UNL1111111111 -0.1547 16 C 3.2730 1.2200 0.3080 C.ar 1 UNL1111111111 -0.0598 17 C 4.3416 -0.9474 0.0984 C.ar 1 UNL1111111111 -0.0494 18 C 4.3987 0.4445 0.0117 C.ar 1 UNL1111111111 -0.1727 19 C -3.6367 2.5609 0.8553 C.ar 1 UNL1111111111 -0.1481 20 C -5.1869 2.2175 -0.9645 C.ar 1 UNL1111111111 -0.1484 21 C -4.5077 3.0775 -0.1036 C.ar 1 UNL1111111111 -0.1538 22 C 5.6302 1.1376 -0.3825 C.2 1 UNL1111111111 0.6451 23 H -0.2256 -0.5027 -0.5603 H 1 UNL1111111111 0.1459 24 H 0.9064 -2.4731 1.5591 H 1 UNL1111111111 0.1510 25 H 0.2432 -0.8971 1.9803 H 1 UNL1111111111 0.1753 26 H -2.3549 -0.8066 -1.2773 H 1 UNL1111111111 0.1520 27 H -2.8537 -2.5092 -1.1191 H 1 UNL1111111111 0.1457 28 H -1.6335 -2.6828 0.9029 H 1 UNL1111111111 0.2610 29 H -3.8778 -1.4763 1.2960 H 1 UNL1111111111 0.1399 30 H 1.2750 -2.3630 -1.4122 H 1 UNL1111111111 0.1604 31 H -0.3884 -2.5913 -1.9582 H 1 UNL1111111111 0.1538 32 H 0.2518 -3.5763 -0.6380 H 1 UNL1111111111 0.1481 33 H 1.2056 1.1978 0.9097 H 1 UNL1111111111 0.1666 34 H 3.1080 -2.6494 0.5533 H 1 UNL1111111111 0.1597 35 H -2.7647 0.7752 1.7003 H 1 UNL1111111111 0.1644 36 H -5.5151 0.1675 -1.5541 H 1 UNL1111111111 0.1630 37 H 3.3334 2.3098 0.2428 H 1 UNL1111111111 0.1716 38 H 5.2240 -1.5480 -0.1340 H 1 UNL1111111111 0.1710 39 H -5.8235 -1.6429 -0.0517 H 1 UNL1111111111 0.3213 40 H -3.1000 3.2329 1.5209 H 1 UNL1111111111 0.1480 41 H -5.8596 2.6212 -1.7176 H 1 UNL1111111111 0.1493 42 H -4.6543 4.1525 -0.1819 H 1 UNL1111111111 0.1478 43 H 7.4015 0.7233 -1.1433 H 1 UNL1111111111 0.3561 @BOND 1 1 8 1 2 1 39 1 3 2 22 1 4 2 43 1 5 3 22 2 6 4 5 1 7 4 7 1 8 4 28 1 9 5 6 1 10 5 9 1 11 5 23 1 12 6 10 1 13 6 24 1 14 6 25 1 15 7 8 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 29 1 20 9 30 1 21 9 31 1 22 9 32 1 23 10 12 ar 24 10 13 ar 25 11 14 ar 26 11 15 ar 27 12 16 ar 28 12 33 1 29 13 17 ar 30 13 34 1 31 14 19 ar 32 14 35 1 33 15 20 ar 34 15 36 1 35 16 18 ar 36 16 37 1 37 17 18 ar 38 17 38 1 39 18 22 1 40 19 21 ar 41 19 40 1 42 20 21 ar 43 20 41 1 44 21 42 1