@MOLECULE (3s)-4-oxo-3-{[(2r)-6-{[4-(2-quinoxalinyloxy)benzoyl]amino}-2-(2-thienyl)hexanoyl]amino}butanoic acid 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.9359 1.4146 3.1159 O.2 1 ASP1111111111 -0.4345 2 C -7.9618 1.1318 2.4701 C.2 1 ASP1111111111 0.3399 3 CA -7.6686 1.8871 1.1614 C.3 1 ASP1111111111 0.0005 4 CB -8.9917 2.2355 0.4647 C.3 1 ASP1111111111 -0.3725 5 CG -8.7467 2.9780 -0.8102 C.2 1 ASP1111111111 0.6463 6 OD1 -8.7194 4.1594 -1.0128 O.2 1 ASP1111111111 -0.4759 7 OD2 -8.5321 2.0908 -1.8250 O.3 1 ASP1111111111 -0.5897 8 N -6.8260 1.0711 0.2844 N.am 1 ASP1111111111 -0.6233 9 C -5.5150 0.8281 0.6430 C.2 0 UNK0 0.5760 10 O -5.0957 1.2220 1.7115 O.2 0 UNK0 -0.5322 11 C -4.6696 0.0749 -0.3799 C.3 0 UNK0 -0.1874 12 C -5.3243 -1.1859 -0.7909 C.ar 0 UNK0 -0.1538 13 S -5.8542 -2.4039 0.3481 S.2 0 UNK0 0.2359 14 C -5.6019 -1.5837 -2.0686 C.ar 0 UNK0 -0.1929 15 C -6.2452 -2.8652 -2.1387 C.ar 0 UNK0 -0.1626 16 C -6.4534 -3.4316 -0.9161 C.ar 0 UNK0 -0.2745 17 C -3.2673 -0.1576 0.2166 C.3 0 UNK0 -0.2546 18 C -2.3156 -0.7520 -0.8254 C.3 0 UNK0 -0.2746 19 C -0.8884 -0.8001 -0.2732 C.3 0 UNK0 -0.2986 20 C 0.0766 -1.3423 -1.3450 C.3 0 UNK0 -0.0644 21 N 1.4666 -1.2006 -0.9057 N.am 0 UNK0 -0.6075 22 C 2.1737 -2.2910 -0.4374 C.2 0 UNK0 0.5787 23 O 1.7077 -3.4099 -0.4565 O.2 0 UNK0 -0.5084 24 C 3.5422 -1.9664 0.0572 C.ar 0 UNK0 -0.1504 25 C 4.6360 -2.1578 -0.7867 C.ar 0 UNK0 -0.0779 26 C 5.9178 -1.8571 -0.3327 C.ar 0 UNK0 -0.1863 27 C 6.0523 -1.3794 0.9678 C.ar 0 UNK0 0.2317 28 C 4.9756 -1.1917 1.8327 C.ar 0 UNK0 -0.1979 29 C 3.7021 -1.4979 1.3613 C.ar 0 UNK0 -0.0925 30 O 7.3094 -1.1840 1.5350 O.3 0 UNK0 -0.2940 31 C 8.1013 -0.2276 1.0023 C.ar 0 UNK0 0.3168 32 C 9.3992 -0.0999 1.6444 C.ar 0 UNK0 -0.0362 33 N 10.2420 0.8106 1.2241 N.ar 0 UNK0 -0.2762 34 N 7.7059 0.5289 -0.0027 N.ar 0 UNK0 -0.4376 35 C 8.5938 1.4881 -0.4466 C.ar 0 UNK0 0.1383 36 C 9.8682 1.6279 0.1747 C.ar 0 UNK0 0.0185 37 C 10.7674 2.6216 -0.2922 C.ar 0 UNK0 -0.0999 38 C 10.3960 3.4321 -1.3363 C.ar 0 UNK0 -0.1664 39 C 9.1285 3.2892 -1.9531 C.ar 0 UNK0 -0.1125 40 C 8.2356 2.3380 -1.5243 C.ar 0 UNK0 -0.1586 41 H -7.2440 0.3644 2.7786 H 1 ASP1 0.1468 42 HA -7.1109 2.8301 1.4443 H 1 ASP1 0.1861 43 HB1 -9.6186 2.8564 1.1523 H 1 ASP1 0.2112 44 HB2 -9.5917 1.3158 0.2764 H 1 ASP1 0.1949 45 HD2 -8.3758 2.5150 -2.7033 H 1 ASP1 0.3621 46 H -7.2178 0.7915 -0.6055 H 1 ASP1 0.3393 47 H -4.5529 0.7486 -1.2763 H 0 UNK0 0.1762 48 H -5.3722 -1.0173 -2.9581 H 0 UNK0 0.1633 49 H -6.5249 -3.3093 -3.0829 H 0 UNK0 0.1648 50 H -6.9154 -4.3802 -0.7068 H 0 UNK0 0.1789 51 H -2.8715 0.8081 0.5972 H 0 UNK0 0.1620 52 H -3.3241 -0.8083 1.1107 H 0 UNK0 0.1607 53 H -2.6500 -1.7695 -1.1096 H 0 UNK0 0.1501 54 H -2.3453 -0.1544 -1.7559 H 0 UNK0 0.1364 55 H -0.5697 0.2061 0.0574 H 0 UNK0 0.1416 56 H -0.8452 -1.4424 0.6282 H 0 UNK0 0.1556 57 H -0.1441 -2.4180 -1.5515 H 0 UNK0 0.1705 58 H -0.0527 -0.7954 -2.3053 H 0 UNK0 0.1327 59 H 1.8401 -0.2692 -0.8425 H 0 UNK0 0.3117 60 H 4.4892 -2.5422 -1.7971 H 0 UNK0 0.1655 61 H 6.7880 -1.9757 -0.9751 H 0 UNK0 0.1788 62 H 5.1344 -0.8179 2.8417 H 0 UNK0 0.1767 63 H 2.8351 -1.3716 2.0104 H 0 UNK0 0.1617 64 H 9.6795 -0.7557 2.4751 H 0 UNK0 0.2062 65 H 11.7390 2.7152 0.1969 H 0 UNK0 0.1771 66 H 11.0745 4.2006 -1.7064 H 0 UNK0 0.1614 67 H 8.8712 3.9525 -2.7802 H 0 UNK0 0.1592 68 H 7.2544 2.2122 -1.9839 H 0 UNK0 0.1797 @BOND 1 1 2 2 2 2 3 1 3 2 41 1 4 3 4 1 5 3 8 1 6 3 42 1 7 4 5 1 8 4 43 1 9 4 44 1 10 5 6 2 11 5 7 1 12 7 45 1 13 8 9 am 14 8 46 1 15 9 10 2 16 9 11 1 17 11 12 1 18 11 17 1 19 11 47 1 20 12 13 ar 21 12 14 ar 22 13 16 ar 23 14 15 ar 24 14 48 1 25 15 16 ar 26 15 49 1 27 16 50 1 28 17 18 1 29 17 51 1 30 17 52 1 31 18 19 1 32 18 53 1 33 18 54 1 34 19 20 1 35 19 55 1 36 19 56 1 37 20 21 1 38 20 57 1 39 20 58 1 40 21 22 am 41 21 59 1 42 22 23 2 43 22 24 1 44 24 25 ar 45 24 29 ar 46 25 26 ar 47 25 60 1 48 26 27 ar 49 26 61 1 50 27 28 ar 51 27 30 1 52 28 29 ar 53 28 62 1 54 29 63 1 55 30 31 1 56 31 32 ar 57 31 34 ar 58 32 33 ar 59 32 64 1 60 33 36 ar 61 34 35 ar 62 35 36 ar 63 35 40 ar 64 36 37 ar 65 37 38 ar 66 37 65 1 67 38 39 ar 68 38 66 1 69 39 40 ar 70 39 67 1 71 40 68 1