@MOLECULE (2S,4R)-4-[[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)thiazol-4-yl]-4-quinolyl]oxy]pyrrolidine-2-carboxylic acid 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 C1 -0.7528 6.8619 -0.1366 C.2 1 <1> 0.5962 2 O1 -1.9491 6.9824 -0.1385 O.2 1 <1> -0.5031 3 C2 0.0801 5.7834 0.5277 C.3 1 <1> -0.0139 4 C3 0.6830 4.8566 -0.5497 C.3 1 <1> -0.3235 5 C4 0.1482 3.4520 -0.2373 C.3 1 <1> 0.0981 6 C5 -0.5337 3.5481 1.1446 C.3 1 <1> -0.1544 7 N1 -0.7488 4.9790 1.4583 N.3 1 <1> -0.5225 8 O2 1.3365 2.6587 -0.1495 O.3 1 <1> -0.3457 9 C6 1.1972 1.3166 -0.1064 C.ar 1 <1> 0.3277 10 C7 0.0080 0.6284 -0.0816 C.ar 1 <1> -0.4067 11 C8 0.0596 -0.7931 -0.0352 C.ar 1 <1> 0.3005 12 N2 1.1985 -1.4832 -0.0167 N.ar 1 <1> -0.4339 13 C9 2.3867 -0.7970 -0.0409 C.ar 1 <1> 0.2612 14 C10 2.4475 0.6245 -0.0857 C.ar 1 <1> -0.2256 15 C11 3.7004 1.2768 -0.1116 C.ar 1 <1> -0.0152 16 C12 4.8687 0.5554 -0.0954 C.ar 1 <1> -0.3080 17 C13 4.8126 -0.8607 -0.0501 C.ar 1 <1> 0.2676 18 C14 3.5989 -1.5250 -0.0228 C.ar 1 <1> -0.1850 19 Br1 3.5301 -3.4011 0.0371 Br 1 <1> 0.0098 20 O3 5.8919 -1.6776 -0.0313 O.3 1 <1> -0.2709 21 C15 7.1764 -1.0668 -0.0492 C.3 1 <1> -0.2108 22 C16 -1.1817 -1.5763 -0.0134 C.ar 1 <1> 0.1011 23 C17 -1.2825 -2.9414 -0.0889 C.ar 1 <1> -0.3029 24 S1 -2.9417 -3.4446 -0.0470 S.2 1 <1> 0.2727 25 C18 -3.4234 -1.7240 0.0833 C.ar 1 <1> 0.2275 26 N3 -2.3966 -0.8857 0.0850 N.ar 1 <1> -0.4598 27 N4 -4.7185 -1.2427 0.1956 N.am 1 <1> -0.5586 28 C19 -5.8564 -2.0577 0.0595 C.2 1 <1> 0.5681 29 O4 -5.7275 -3.2428 -0.1253 O.2 1 <1> -0.4717 30 C20 -7.1816 -1.3210 0.1741 C.3 1 <1> -0.1429 31 C21 -7.4380 -0.5626 -1.1290 C.3 1 <1> -0.4450 32 C22 -8.2851 -2.3442 0.4385 C.3 1 <1> -0.4345 33 H1 0.8894 6.2642 1.1440 H 1 <1> 0.1872 34 H2 0.4350 5.1739 -1.5758 H 1 <1> 0.1633 35 H3 1.7921 4.8673 -0.5033 H 1 <1> 0.1817 36 H4 -0.5049 3.0472 -1.0346 H 1 <1> 0.1441 37 H5 -1.4776 2.9739 1.1972 H 1 <1> 0.1488 38 H6 0.1404 3.1314 1.9319 H 1 <1> 0.1769 39 H7 -0.9663 1.1087 -0.0926 H 1 <1> 0.2014 40 H8 3.7219 2.3694 -0.1453 H 1 <1> 0.1657 41 H9 5.8280 1.0629 -0.1180 H 1 <1> 0.1711 42 H10 7.3309 -0.4486 0.8401 H 1 <1> 0.1370 43 H11 7.8403 -1.9433 -0.0258 H 1 <1> 0.1577 44 H12 7.3295 -0.4981 -0.9711 H 1 <1> 0.1366 45 H13 -0.4519 -3.6314 -0.1635 H 1 <1> 0.2178 46 H14 -4.8123 -0.2333 0.3159 H 1 <1> 0.3329 47 H15 -7.1429 -0.5992 1.0284 H 1 <1> 0.1570 48 H16 -6.6768 0.2003 -1.3263 H 1 <1> 0.1485 49 H17 -7.4561 -1.2406 -1.9936 H 1 <1> 0.1629 50 H18 -8.4106 -0.0544 -1.1022 H 1 <1> 0.1587 51 H19 -8.1019 -2.9084 1.3623 H 1 <1> 0.1574 52 H20 -9.2654 -1.8640 0.5270 H 1 <1> 0.1487 53 H21 -8.3467 -3.0855 -0.3716 H 1 <1> 0.1667 54 H22 -1.7357 5.2381 1.3999 H 1 <1> 0.2765 55 O5 0.0481 7.7355 -0.7914 O.3 1 <1> -0.5544 56 H23 -0.4439 8.4669 -1.2435 H 1 <1> 0.3600 @BOND 1 1 3 1 2 1 55 1 3 2 1 2 4 3 4 1 5 3 33 1 6 4 34 1 7 4 35 1 8 5 4 1 9 5 8 1 10 5 36 1 11 6 5 1 12 6 37 1 13 6 38 1 14 7 6 1 15 7 3 1 16 7 54 1 17 8 9 1 18 9 10 ar 19 9 14 ar 20 10 11 ar 21 10 39 1 22 11 12 ar 23 11 22 1 24 13 12 ar 25 13 18 ar 26 14 13 ar 27 15 14 ar 28 15 16 ar 29 15 40 1 30 16 17 ar 31 16 41 1 32 17 18 ar 33 17 20 1 34 18 19 1 35 21 20 1 36 21 42 1 37 21 43 1 38 21 44 1 39 22 23 ar 40 23 24 ar 41 23 45 1 42 25 24 ar 43 26 22 ar 44 26 25 ar 45 27 25 1 46 27 28 am 47 27 46 1 48 28 29 2 49 30 28 1 50 30 32 1 51 30 47 1 52 31 30 1 53 31 48 1 54 31 49 1 55 31 50 1 56 32 51 1 57 32 52 1 58 32 53 1 59 55 56 1