HMDB0036613 RDKit 3D Rose bengal 37 40 0 0 0 0 0 0 0 0999 V2000 2.0078 -1.4552 -2.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.2541 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 0.7154 -2.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 0.0388 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 0.2482 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 0.1552 -1.2407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 0.5269 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 0.7956 1.7605 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.5860 2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 0.9409 3.9526 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 0.3759 1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 0.4625 3.1766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 0.0944 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.1280 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -1.4040 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -2.4894 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -3.7520 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -5.3564 1.3209 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -3.9104 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -5.0766 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -2.8930 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -3.1864 -0.5101 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.6112 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -0.5891 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 0.6263 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 1.6967 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 1.3887 -1.3468 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 2.9943 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 4.0495 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 3.2393 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 5.2183 -0.6809 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 2.1848 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.8906 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 0.9045 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -2.3206 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 3.8829 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 2.4107 0.0643 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 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 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 19 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 13 4 1 0 33 14 1 0 23 15 1 0 33 25 1 0 3 34 1 0 16 35 1 0 29 36 1 0 32 37 1 0 M END