HMDB0260142 RDKit 3D (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-nitropheny... 47 48 0 0 0 0 0 0 0 0999 V2000 5.5781 0.6682 -1.8955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9705 0.4713 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -0.8506 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -1.0098 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -1.5479 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -1.6828 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -1.2943 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 -1.4546 -0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -0.3998 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.6569 -0.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -0.4977 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -1.7741 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 0.6529 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 0.6780 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 0.0001 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 0.0444 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1348 0.7429 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5253 0.7869 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 1.4163 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 1.3767 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -0.7553 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -0.3501 2.2168 N 0 0 0 0 0 4 0 0 0 0 0 0 1.6049 0.5558 2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -0.8913 2.5509 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2900 -0.6232 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 1.5528 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 2.4639 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 1.6003 1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 1.6165 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 -0.1110 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0774 0.5375 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -1.6906 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -0.9477 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -1.8591 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -2.1112 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -0.3739 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -2.1552 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 -1.8702 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 0.6176 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 1.5842 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 -0.5544 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9855 -0.4979 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9639 1.5370 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 1.9762 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 1.9060 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -0.1942 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 2.0547 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 7 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 2 0 2 26 1 0 26 27 2 0 26 28 1 0 25 4 1 0 20 14 1 0 1 29 1 0 1 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 5 34 1 0 6 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 15 41 1 0 16 42 1 0 18 43 1 0 19 44 1 0 20 45 1 0 25 46 1 0 28 47 1 0 M CHG 2 22 1 24 -1 M END