@MOLECULE n-acetyl-d-alpha-aspartyl-l-glutamic acid 37 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5925 -0.8766 -1.8768 O.2 1 ASP1111111111 -0.5095 2 O 3.0152 -3.0844 0.6589 O.3 1 ASP1111111111 -0.5420 3 OXT 1.7170 -2.0338 2.1442 O.2 1 ASP1111111111 -0.4992 4 OD1 -1.8847 3.7039 0.8450 O.3 1 ASP1111111111 -0.5711 5 OE1 4.5367 2.3666 0.3985 O.3 1 ASP1111111111 -0.5692 6 OD2 -3.5377 2.2368 1.1642 O.2 1 ASP1111111111 -0.4690 7 OE2 4.5510 1.3733 -1.5962 O.2 1 ASP1111111111 -0.5008 8 O -3.4299 -1.8354 0.7241 O.2 0 UNK0 -0.5270 9 N 0.3534 -0.7114 0.1773 N.am 1 ASP1 -0.6105 10 N -3.1055 -0.2418 -0.8357 N.am 1 ASP1 -0.6058 11 CA 1.5433 -1.4633 -0.2270 C.3 1 ASP1 0.0327 12 CB 2.6483 -0.5527 -0.7931 C.3 1 ASP1 -0.2783 13 CA -1.9062 0.2083 -0.1463 C.3 1 ASP1 0.0308 14 C -0.6771 -0.5282 -0.7220 C.2 1 ASP1 0.5461 15 CB -1.6716 1.7149 -0.3333 C.3 1 ASP1 -0.3794 16 CG 3.0973 0.5368 0.1798 C.3 1 ASP1 -0.3421 17 C 2.0603 -2.1938 1.0027 C.2 1 ASP1 0.6000 18 CG -2.5015 2.5103 0.6274 C.2 1 ASP1 0.6395 19 CD 4.1138 1.4163 -0.4774 C.2 1 ASP1 0.6425 20 C -3.8235 -1.3052 -0.2923 C.2 0 UNK0 0.6233 21 C -5.0968 -1.6701 -0.9938 C.3 0 UNK0 -0.5238 22 HA 1.2541 -2.2228 -1.0193 H 1 ASP1 0.2006 23 HB1 3.5156 -1.1768 -1.1024 H 1 ASP1 0.1752 24 HB2 2.2848 -0.0897 -1.7382 H 1 ASP1 0.1828 25 HA -2.0264 -0.0327 0.9559 H 1 ASP1 0.2019 26 H 0.2468 -0.5268 1.1711 H 1 ASP1 0.3364 27 HB1 -0.5926 1.9693 -0.2006 H 1 ASP1 0.2003 28 HB2 -1.8984 2.0314 -1.3781 H 1 ASP1 0.1951 29 HG1 3.5250 0.1000 1.1106 H 1 ASP1 0.1852 30 HG2 2.2340 1.1538 0.5180 H 1 ASP1 0.1897 31 H -3.2752 0.1062 -1.7631 H 1 ASP1 0.3187 32 H -4.9544 -1.8784 -2.0605 H 0 UNK0 0.1728 33 H -5.5371 -2.5744 -0.5369 H 0 UNK0 0.1907 34 H -5.8452 -0.8679 -0.8912 H 0 UNK0 0.1832 35 H 3.3866 -3.5867 1.4311 H 1 ASP1 0.3628 36 HD1 -2.3618 4.3006 1.4692 H 1 ASP1 0.3587 37 HE1 5.2194 2.9780 0.0274 H 1 ASP1 0.3584 @BOND 1 1 14 2 2 2 17 1 3 2 35 1 4 3 17 2 5 4 18 1 6 4 36 1 7 5 19 1 8 5 37 1 9 6 18 2 10 7 19 2 11 8 20 2 12 9 11 1 13 9 14 am 14 9 26 1 15 10 13 1 16 10 20 am 17 10 31 1 18 11 12 1 19 11 17 1 20 11 22 1 21 12 16 1 22 12 23 1 23 12 24 1 24 13 14 1 25 13 15 1 26 13 25 1 27 15 18 1 28 15 27 1 29 15 28 1 30 16 19 1 31 16 29 1 32 16 30 1 33 20 21 1 34 21 32 1 35 21 33 1 36 21 34 1