@MOLECULE 4-{4-[(2s)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 O -7.2709 -0.1715 -0.0133 O.3 1 UNL111111 -0.5439 2 C -6.3040 0.1500 0.9595 C.3 1 UNL111111 -0.0155 3 CA -4.8873 0.0694 0.3416 C.3 1 UNL111111 0.0179 4 N -4.8123 1.0825 -0.7262 N.3 1 UNL111111 -0.6515 5 C -3.8281 0.2483 1.4587 C.3 1 UNL111111 -0.3511 6 C -2.4525 0.1508 0.8837 C.ar 1 UNL111111 0.0167 7 C -1.7292 1.3141 0.6128 C.ar 1 UNL111111 -0.1790 8 C -0.4651 1.2279 0.0382 C.ar 1 UNL111111 -0.1092 9 I 0.5877 3.0226 -0.3348 I 1 UNL111111 0.0599 10 C 0.0744 -0.0234 -0.2730 C.ar 1 UNL111111 0.1538 11 C -0.6368 -1.1893 0.0299 C.ar 1 UNL111111 -0.1042 12 I 0.1633 -3.1099 -0.3463 I 1 UNL111111 0.0599 13 C -1.9026 -1.1018 0.5993 C.ar 1 UNL111111 -0.1673 14 O 1.2416 -0.1114 -1.0000 O.3 1 UNL111111 -0.2879 15 C 2.4131 -0.1240 -0.2705 C.ar 1 UNL111111 0.1598 16 C 3.5484 -0.1229 -1.0867 C.ar 1 UNL111111 -0.1455 17 C 4.8005 -0.1399 -0.4842 C.ar 1 UNL111111 -0.2481 18 C 4.8725 -0.1562 0.9116 C.ar 1 UNL111111 0.2395 19 O 6.0585 -0.1688 1.5801 O.3 1 UNL111111 -0.4724 20 C 3.7348 -0.1597 1.7252 C.ar 1 UNL111111 -0.1788 21 C 2.4828 -0.1433 1.1213 C.ar 1 UNL111111 -0.2004 22 H -7.0469 0.2896 -0.8577 H 1 UNL111111 0.3377 23 H1 -6.5276 1.1545 1.3586 H 1 UNL111111 0.1173 24 H2 -6.4579 -0.6093 1.7460 H 1 UNL111111 0.1366 25 HA -4.7608 -0.9382 -0.1372 H 1 UNL111111 0.1588 26 H1 -4.7975 2.0229 -0.3665 H 1 UNL111111 0.2507 27 H2 -4.0083 0.9487 -1.3202 H 1 UNL111111 0.2612 28 H -3.9827 1.2146 1.9788 H 1 UNL111111 0.1587 29 H -3.9805 -0.5229 2.2423 H 1 UNL111111 0.1673 30 H -2.1705 2.2811 0.8618 H 1 UNL111111 0.1728 31 H -2.4842 -1.9973 0.8308 H 1 UNL111111 0.1783 32 H 3.4396 -0.1081 -2.1702 H 1 UNL111111 0.1757 33 H 5.7018 -0.1387 -1.0891 H 1 UNL111111 0.1613 34 H 6.8304 -0.1604 0.9660 H 1 UNL111111 0.3251 35 H 3.8424 -0.1741 2.8080 H 1 UNL111111 0.1774 36 H 1.5820 -0.1453 1.7310 H 1 UNL111111 0.1687 @BOND 1 32 16 1 2 27 4 1 3 33 17 1 4 16 17 ar 5 16 15 ar 6 14 10 1 7 14 15 1 8 22 1 1 9 4 26 1 10 4 3 1 11 17 18 ar 12 12 11 1 13 9 8 1 14 10 11 ar 15 10 8 ar 16 15 21 ar 17 25 3 1 18 1 2 1 19 11 13 ar 20 8 7 ar 21 3 2 1 22 3 5 1 23 13 31 1 24 13 6 ar 25 7 30 1 26 7 6 ar 27 6 5 1 28 18 19 1 29 18 20 ar 30 2 23 1 31 2 24 1 32 34 19 1 33 21 20 ar 34 21 36 1 35 5 28 1 36 5 29 1 37 20 35 1