HMDB0247925 RDKit 3D N-Acetyl-Asp-Glu-Val-Asp-CHO 67 66 0 0 0 0 0 0 0 0999 V2000 8.3962 -0.4665 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1936 -0.1938 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 -0.3647 2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 0.2389 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 0.5127 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 2.0246 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 2.7124 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 2.5177 2.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 3.5666 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -0.2323 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -0.9292 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -0.1150 1.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -0.7427 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 -1.9393 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -2.9411 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -4.1267 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -4.1683 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -5.1611 0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 0.0867 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 1.3284 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -0.4863 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 0.2475 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 0.2238 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -0.3958 1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 0.8885 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 0.8748 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 2.2702 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4596 3.2227 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 2.9401 -1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7157 4.5376 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 0.2807 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 -0.1004 -1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3137 0.1349 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5205 0.4949 1.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -0.3038 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -0.2727 -2.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -1.7259 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8954 -1.3704 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0692 0.4074 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.7795 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 0.3951 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 0.3204 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 2.3207 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 2.2177 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 3.2315 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.5340 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -1.2126 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -2.4613 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -1.6499 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -3.4184 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -2.5704 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -4.9993 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -1.4950 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 1.2958 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7418 1.3910 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 0.2797 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 2.2999 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 2.5969 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 5.2159 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1185 -0.2909 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 0.3177 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 0.7185 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -0.3799 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -1.0141 -3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -2.4455 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 -1.8618 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -2.0316 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 26 31 1 0 31 32 2 0 31 33 1 0 33 34 2 0 22 35 1 0 35 36 1 0 35 37 1 0 1 38 1 0 1 39 1 0 1 40 1 0 4 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 9 45 1 0 12 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 15 51 1 0 18 52 1 0 21 53 1 0 22 54 1 0 25 55 1 0 26 56 1 0 27 57 1 0 27 58 1 0 30 59 1 0 33 60 1 0 35 61 1 0 36 62 1 0 36 63 1 0 36 64 1 0 37 65 1 0 37 66 1 0 37 67 1 0 M END