@MOLECULE 2-(3,6-diacetoxy-2,7-dichloro-9h-xanthen-9-yl)benzoic acid 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 CL -5.1954 -0.6009 0.4266 Cl 1 UNL111111 -0.0446 2 CL 5.1393 -0.4365 0.3415 Cl 1 UNL111111 -0.0489 3 O -0.0689 2.1447 0.6254 O.3 1 UNL111111 -0.2389 4 O -4.7283 2.3346 0.5014 O.3 1 UNL111111 -0.4049 5 O 4.5813 2.4801 0.4311 O.3 1 UNL111111 -0.4014 6 O 1.2448 -3.1190 1.7749 O.3 1 UNL111111 -0.5673 7 O -0.1870 -4.7892 1.4545 O.2 1 UNL111111 -0.4928 8 O -5.2277 1.7894 -1.6625 O.2 1 UNL111111 -0.4215 9 O 5.0532 1.9680 -1.7469 O.2 1 UNL111111 -0.4167 10 C -0.0211 -0.7990 0.6633 C.3 1 UNL111111 -0.0850 11 C -1.2788 0.0184 0.6028 C.ar 1 UNL111111 -0.1277 12 C 1.2090 0.0573 0.5838 C.ar 1 UNL111111 -0.1159 13 C -0.0080 -1.7860 -0.4834 C.ar 1 UNL111111 0.0626 14 C -1.2269 1.4137 0.5806 C.ar 1 UNL111111 0.2383 15 C 1.1133 1.4498 0.5624 C.ar 1 UNL111111 0.2342 16 C -2.5254 -0.6095 0.5589 C.ar 1 UNL111111 -0.0917 17 C 2.4740 -0.5308 0.5214 C.ar 1 UNL111111 -0.0834 18 C 0.1389 -3.1605 -0.2922 C.ar 1 UNL111111 -0.1600 19 C -0.1610 -1.2931 -1.7843 C.ar 1 UNL111111 -0.1627 20 C -2.3754 2.2080 0.5085 C.ar 1 UNL111111 -0.2765 21 C 2.2329 2.2813 0.4728 C.ar 1 UNL111111 -0.2771 22 C -3.6770 0.1601 0.4835 C.ar 1 UNL111111 -0.1040 23 C 3.5988 0.2759 0.4253 C.ar 1 UNL111111 -0.1064 24 C -3.6026 1.5556 0.4617 C.ar 1 UNL111111 0.2700 25 C 3.4788 1.6677 0.4049 C.ar 1 UNL111111 0.2648 26 C 0.1054 -4.0353 -1.3856 C.ar 1 UNL111111 -0.0866 27 C -0.1779 -2.1596 -2.8708 C.ar 1 UNL111111 -0.0899 28 C -0.0505 -3.5356 -2.6724 C.ar 1 UNL111111 -0.1727 29 C 0.3279 -3.7904 1.0242 C.2 1 UNL111111 0.6423 30 C -5.5621 2.3098 -0.6138 C.2 1 UNL111111 0.2206 31 C 5.3897 2.4942 -0.7012 C.2 1 UNL111111 0.2172 32 C -6.7831 2.9904 -0.3444 C.3 1 UNL111111 0.4221 33 C 6.5921 3.2169 -0.4559 C.3 1 UNL111111 0.4262 34 H -0.0067 -1.3335 1.6587 H 1 UNL111111 0.1918 35 H -2.5876 -1.7023 0.5747 H 1 UNL111111 0.1869 36 H 2.5690 -1.6240 0.5454 H 1 UNL111111 0.2003 37 H -0.2677 -0.2183 -1.9430 H 1 UNL111111 0.1730 38 H -2.3111 3.2942 0.4820 H 1 UNL111111 0.1968 39 H 2.1339 3.3646 0.4501 H 1 UNL111111 0.1969 40 H 0.1989 -5.1108 -1.2214 H 1 UNL111111 0.1632 41 H -0.2942 -1.7652 -3.8799 H 1 UNL111111 0.1559 42 H -0.0737 -4.2139 -3.5230 H 1 UNL111111 0.1557 43 H 1.4244 -3.5410 2.6517 H 1 UNL111111 0.3577 @BOND 1 41 27 1 2 42 28 1 3 27 28 ar 4 27 19 ar 5 28 26 ar 6 37 19 1 7 19 13 ar 8 9 31 2 9 8 30 2 10 26 40 1 11 26 18 ar 12 31 33 1 13 31 5 1 14 30 32 1 15 30 4 1 16 13 18 ar 17 13 10 1 18 18 29 1 19 2 23 1 20 25 23 ar 21 25 5 1 22 25 21 ar 23 23 17 ar 24 1 22 1 25 39 21 1 26 24 22 ar 27 24 4 1 28 24 20 ar 29 21 15 ar 30 38 20 1 31 22 16 ar 32 20 14 ar 33 17 36 1 34 17 12 ar 35 16 35 1 36 16 11 ar 37 15 12 ar 38 15 3 1 39 14 11 ar 40 14 3 1 41 12 10 1 42 11 10 1 43 10 34 1 44 29 7 2 45 29 6 1 46 6 43 1