@MOLECULE (16alpha,17beta)-3,16-dihydroxyestra-1(10),2,4-trien-17-yl beta-d-glucopyranosiduronic acid 33 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.9867 -1.0613 -0.2486 O.2 1 UNL1 -0.3132 2 O 1.7708 1.2260 0.0063 O.2 1 UNL1 -0.2751 3 O 3.2974 0.0570 1.2586 O.3 1 UNL1 -0.3087 4 O 3.7726 -0.2051 -2.1762 O.2 1 UNL1 -0.2543 5 O 4.8780 2.5111 -1.3447 O.2 1 UNL1 -0.2518 6 O -9.3282 -1.0298 -0.0695 O.2 1 UNL1 -0.2691 7 O 6.5014 1.3585 0.8279 O.2 1 UNL1 -0.2743 8 O 7.7315 -2.4549 0.5488 O.2 1 UNL1 -0.2799 9 O 5.7247 -1.3002 0.2346 O.2 1 UNL1 -0.4102 10 C -0.3058 -1.8087 -0.2321 C.2 1 UNL1 -0.5125 11 C -1.8481 1.6262 0.2031 C.1 1 UNL1 -0.0991 12 C -3.2332 1.5093 0.2196 C.ar 1 UNL1 0.2491 13 C 0.6422 -0.7360 -0.1403 C.2 1 UNL1 0.2538 14 C -3.7454 0.1173 0.0705 C.ar 1 UNL1 -0.0634 15 C -0.6624 1.3351 0.1369 C.1 1 UNL1 0.0501 16 C -1.6474 -1.4039 -0.1476 C.1 1 UNL1 -0.0123 17 C 0.5110 0.6188 0.0162 C.2 1 UNL1 0.0269 18 C -2.7156 -0.8249 -0.0558 C.1 1 UNL1 -0.0631 19 C -4.2936 2.3381 0.3314 C.ar 1 UNL1 -0.1782 20 C 0.0044 -3.1075 -0.3958 C.2 1 UNL1 0.6126 21 C -5.1003 -0.1648 0.0563 C.ar 1 UNL1 0.1561 22 C -5.5309 2.0637 0.3188 C.ar 1 UNL1 0.1679 23 C -6.1971 0.8876 0.1901 C.ar 1 UNL1 -0.2758 24 C 2.6933 0.1552 -0.0584 C.3 1 UNL1 0.3707 25 C -5.8021 -1.3715 -0.0750 C.2 1 UNL1 -0.1412 26 C -7.6003 0.6737 0.1867 C.3 1 UNL1 0.2003 27 C 3.7374 0.4157 -1.1623 C.2 1 UNL1 0.2785 28 C -7.0072 -1.6332 -0.0970 C.2 1 UNL1 -0.1365 29 C 4.7106 1.5018 -0.7334 C.2 1 UNL1 0.2313 30 C -8.1643 -0.7751 -0.0091 C.2 1 UNL1 0.3210 31 C 4.4002 0.4930 1.6452 C.3 1 UNL1 0.3542 32 C 5.3405 1.1632 0.6200 C.2 1 UNL1 0.1514 33 C 6.7344 -1.8759 0.3948 C.1 1 UNL1 0.6948 @BOND 1 4 27 2 2 5 29 2 3 27 29 1 4 27 24 1 5 29 32 1 6 20 10 2 7 1 13 1 8 1 24 1 9 10 16 1 10 10 13 1 11 16 18 3 12 13 17 2 13 28 25 2 14 28 30 1 15 25 21 1 16 6 30 2 17 24 2 1 18 24 3 1 19 18 14 1 20 30 26 1 21 2 17 1 22 17 15 1 23 21 14 ar 24 21 23 ar 25 14 12 ar 26 15 11 3 27 26 23 1 28 23 22 ar 29 11 12 1 30 12 19 ar 31 9 33 2 32 22 19 ar 33 33 8 2 34 32 7 2 35 32 31 1 36 3 31 1