@MOLECULE 4-(5-{[(2s)-1-carboxy-3-oxo-2-propanyl]carbamoyl}-3-pyridinyl)benzoic acid 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2377 0.1064 -0.0007 C.ar 0 UNK0 -0.0206 2 C -1.3039 0.6838 0.6904 C.ar 0 UNK0 -0.2340 3 C -1.0166 1.5794 1.7370 C.ar 0 UNK0 0.2506 4 N 0.2388 1.9041 2.0904 N.ar 0 UNK0 -0.5452 5 C 1.2644 1.3494 1.4207 C.ar 0 UNK0 0.2567 6 C 1.0636 0.4340 0.3774 C.ar 0 UNK0 -0.2446 7 C 2.2015 -0.1525 -0.3703 C.2 0 UNK0 0.1142 8 O 2.2598 -0.1946 -1.5808 O.2 0 UNK0 -0.3106 9 N 3.2209 -0.6659 0.4123 N.am 1 ASP1 -0.2680 10 CA 4.4223 -1.2089 -0.2048 C.3 1 ASP1 -0.0307 11 CB 5.6159 -0.2409 -0.0410 C.3 1 ASP1 -0.5114 12 C 4.8029 -2.5234 0.4921 C.2 1 ASP1 -0.0675 13 O 4.4318 -2.7613 1.6106 O.2 1 ASP1 -0.1779 14 CG 5.5341 0.8421 -1.0762 C.2 1 ASP1 0.2905 15 OD1 5.8908 0.7929 -2.2217 O.2 1 ASP1 -0.3471 16 OD2 5.0081 1.9716 -0.5415 O.3 1 ASP1 -0.4002 17 C -4.4493 -1.2465 0.0044 C.ar 0 UNK0 -0.3490 18 C -3.1254 -0.9540 0.3197 C.ar 0 UNK0 -0.1401 19 C -2.6914 0.3747 0.3425 C.ar 0 UNK0 -0.0095 20 C -3.5793 1.4124 0.0408 C.ar 0 UNK0 -0.1441 21 C -4.9010 1.1216 -0.2783 C.ar 0 UNK0 -0.3898 22 C -5.3337 -0.2077 -0.2918 C.ar 0 UNK0 0.3740 23 C -6.7416 -0.4670 -0.6241 C.2 0 UNK0 0.1345 24 O -7.0279 -1.7972 -0.6129 O.3 0 UNK0 -0.4177 25 O -7.6021 0.3356 -0.8838 O.2 0 UNK0 -0.3397 26 H -0.4154 -0.5796 -0.8346 H 0 UNK0 0.2277 27 H -1.8161 2.0564 2.3194 H 0 UNK0 0.1802 28 H 2.2684 1.6664 1.7334 H 0 UNK0 0.1703 29 H 3.1647 -0.7054 1.4207 H 1 ASP1 0.3305 30 HA 4.2301 -1.4004 -1.3036 H 1 ASP1 0.2385 31 HB1 6.5814 -0.7775 -0.1600 H 1 ASP1 0.2671 32 HB2 5.6264 0.1932 0.9841 H 1 ASP1 0.2844 33 H 5.4316 -3.2165 -0.0762 H 1 ASP1 0.2036 34 HD2 4.8864 2.7014 -1.2012 H 1 ASP1 0.3266 35 H -4.7947 -2.2839 -0.0104 H 0 UNK0 0.2874 36 H -2.4314 -1.7595 0.5564 H 0 UNK0 0.2207 37 H -3.2340 2.4456 0.0467 H 0 UNK0 0.1792 38 H -5.6037 1.9255 -0.5186 H 0 UNK0 0.2467 39 H -7.9732 -1.9925 -0.8332 H 0 UNK0 0.3643 @BOND 1 1 2 ar 2 1 6 ar 3 1 26 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 5 6 ar 10 5 28 1 11 6 7 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 29 1 16 10 11 1 17 10 12 1 18 10 30 1 19 11 14 1 20 11 31 1 21 11 32 1 22 12 13 2 23 12 33 1 24 14 15 2 25 14 16 1 26 16 34 1 27 17 18 ar 28 17 22 ar 29 17 35 1 30 18 19 ar 31 18 36 1 32 19 20 ar 33 20 21 ar 34 20 37 1 35 21 22 ar 36 21 38 1 37 22 23 1 38 23 24 1 39 23 25 2 40 24 39 1