HMDB0013220 RDKit 3D Beta-Citryl-L-glutamic acid 37 36 0 0 0 0 0 0 0 0999 V2000 4.6717 0.6146 1.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -0.1862 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 -0.7710 3.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -0.4599 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.3322 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 0.0971 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 0.4771 -0.6926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -0.4280 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -1.6311 -0.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 0.0221 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 1.3488 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 -0.2526 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 0.4820 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 0.3614 -3.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 1.3071 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -0.8797 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 -0.6283 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 0.3035 1.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 -1.4295 3.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 0.9112 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 1.8212 -2.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 0.6786 -3.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 -0.2772 3.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -0.1265 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -1.5521 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 1.4056 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 0.0274 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -0.9884 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 1.4619 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.5951 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -1.3383 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 0.0539 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 2.2839 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -1.9328 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -0.8805 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -1.7753 3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.0475 -3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 7 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 15 33 1 0 16 34 1 0 16 35 1 0 19 36 1 0 22 37 1 0 M END