HMDB0246648 RDKit 3D Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 49 52 0 0 0 0 0 0 0 0999 V2000 6.8074 2.9695 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 2.2757 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 2.2715 -0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 1.6054 1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 0.9700 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 1.6655 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 1.0216 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.2794 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -0.9583 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -0.3262 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -1.2082 0.4612 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -0.9111 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -2.1700 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -2.0674 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -3.1799 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -4.4321 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -4.5248 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -3.4065 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -3.6506 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -2.8103 -2.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -4.9784 -2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 0.0153 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 -0.4782 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 0.3123 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -0.2828 -1.2891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 1.6123 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 2.3999 -0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 3.2148 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2659 4.0513 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 3.2467 -2.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 2.1064 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 1.2960 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 1.7889 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 2.6694 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 4.0625 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 2.6781 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 2.6907 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -1.9786 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -1.0576 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -1.0836 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -3.1314 3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -5.3324 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -5.5063 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -5.5908 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -1.4964 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 4.9779 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0207 3.4779 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 4.3384 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 3.1228 0.4567 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 12 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 26 31 1 0 31 32 2 0 32 33 1 0 10 5 1 0 18 13 1 0 32 22 1 0 33 7 1 0 1 34 1 0 1 35 1 0 1 36 1 0 6 37 1 0 9 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 16 42 1 0 17 43 1 0 21 44 1 0 23 45 1 0 29 46 1 0 29 47 1 0 29 48 1 0 31 49 1 0 M END