@MOLECULE n-(3',6'-dihydroxy-3-oxo-3h-spiro[2-benzofuran-1,9'-xanthen]-5-yl)-2-iodoacetamide 44 48 0 0 0 SMALL USER_CHARGES @ATOM 1 I -6.0562 0.4593 0.3810 I 1 UNL111111 0.0262 2 O 2.5727 -0.1875 -2.0121 O.3 1 UNL111111 -0.3893 3 O 5.0175 0.5551 1.1027 O.3 1 UNL111111 -0.2730 4 O 0.9694 -0.6014 -3.5127 O.2 1 UNL111111 -0.4038 5 O 6.2189 -4.0035 1.2756 O.3 1 UNL111111 -0.4627 6 O 4.6455 5.1345 0.5089 O.3 1 UNL111111 -0.4627 7 O -3.4097 -1.7770 -1.3353 O.2 1 UNL111111 -0.4621 8 N -2.7712 -0.8617 0.6569 N.am 1 UNL111111 -0.5757 9 C 2.7079 -0.0280 -0.5699 C.3 1 UNL111111 0.3063 10 C 1.3024 -0.2336 -0.0411 C.ar 1 UNL111111 -0.0797 11 C 3.6556 -1.0757 -0.0935 C.ar 1 UNL111111 -0.2471 12 C 3.2062 1.3562 -0.3220 C.ar 1 UNL111111 -0.2453 13 C 0.4473 -0.4860 -1.1237 C.ar 1 UNL111111 -0.1374 14 C 4.7408 -0.7271 0.7083 C.ar 1 UNL111111 0.3063 15 C 4.3183 1.5658 0.4977 C.ar 1 UNL111111 0.2956 16 C 1.2604 -0.4519 -2.3632 C.2 1 UNL111111 0.5746 17 C 0.8192 -0.1976 1.2508 C.ar 1 UNL111111 -0.0914 18 C 3.4803 -2.4219 -0.4405 C.ar 1 UNL111111 0.0090 19 C 2.5824 2.4641 -0.9021 C.ar 1 UNL111111 0.0188 20 C -0.9022 -0.7085 -0.9591 C.ar 1 UNL111111 -0.1277 21 C -1.4010 -0.6738 0.3595 C.ar 1 UNL111111 0.2015 22 C 5.6416 -1.6702 1.2095 C.ar 1 UNL111111 -0.4014 23 C 4.8078 2.8373 0.7908 C.ar 1 UNL111111 -0.3385 24 C -0.5457 -0.4199 1.4473 C.ar 1 UNL111111 -0.2178 25 C 4.3515 -3.3924 0.0275 C.ar 1 UNL111111 -0.2990 26 C 3.0411 3.7504 -0.6470 C.ar 1 UNL111111 -0.3612 27 C 5.4185 -2.9987 0.8516 C.ar 1 UNL111111 0.3558 28 C 4.1445 3.9149 0.2019 C.ar 1 UNL111111 0.3542 29 C -3.7063 -1.3972 -0.2287 C.2 1 UNL111111 0.5809 30 C -5.1154 -1.4843 0.3062 C.3 1 UNL111111 -0.4171 31 H 1.4778 -0.0030 2.0963 H 1 UNL111111 0.1679 32 H 2.6466 -2.7016 -1.0908 H 1 UNL111111 0.1682 33 H 1.7279 2.3105 -1.5662 H 1 UNL111111 0.1656 34 H -1.5466 -0.9007 -1.8227 H 1 UNL111111 0.2111 35 H -0.9427 -0.3981 2.4603 H 1 UNL111111 0.1574 36 H 6.4706 -1.3647 1.8357 H 1 UNL111111 0.1843 37 H 5.6691 2.9858 1.4356 H 1 UNL111111 0.1980 38 H 4.2305 -4.4416 -0.2301 H 1 UNL111111 0.1845 39 H 2.5563 4.6079 -1.0998 H 1 UNL111111 0.1688 40 H -3.0665 -0.5943 1.5903 H 1 UNL111111 0.3150 41 H 6.9692 -3.6818 1.8346 H 1 UNL111111 0.3320 42 H 4.1634 5.8672 0.0514 H 1 UNL111111 0.3314 43 H -5.1686 -1.9251 1.3131 H 1 UNL111111 0.1781 44 H -5.7279 -2.1169 -0.3679 H 1 UNL111111 0.2014 @BOND 1 4 16 2 2 16 2 1 3 16 13 1 4 2 9 1 5 34 20 1 6 33 19 1 7 7 29 2 8 13 20 ar 9 13 10 ar 10 39 26 1 11 32 18 1 12 20 21 ar 13 19 26 ar 14 19 12 ar 15 26 28 ar 16 9 12 1 17 9 11 1 18 9 10 1 19 18 11 ar 20 18 25 ar 21 44 30 1 22 12 15 ar 23 38 25 1 24 29 30 1 25 29 8 am 26 11 14 ar 27 10 17 ar 28 25 27 ar 29 42 6 1 30 28 6 1 31 28 23 ar 32 30 1 1 33 30 43 1 34 21 8 1 35 21 24 ar 36 15 23 ar 37 15 3 1 38 8 40 1 39 14 3 1 40 14 22 ar 41 23 37 1 42 27 22 ar 43 27 5 1 44 22 36 1 45 17 24 ar 46 17 31 1 47 5 41 1 48 24 35 1