@MOLECULE (16alpha,17beta)-17-hydroxy-16-iodoestra-4,9-dien-3-one 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.5818 1.1719 -0.3220 I 1 UNL111111 -0.0744 2 O -2.8862 -2.6220 -0.5367 O.3 1 UNL111111 -0.5383 3 O 6.5610 1.9988 -1.0125 O.2 1 UNL111111 -0.4658 4 C -0.5792 -1.8677 -0.0054 C.3 1 UNL111111 0.0087 5 C -0.1186 -0.4955 0.5512 C.3 1 UNL111111 -0.1403 6 C 1.2554 -0.6006 1.2147 C.3 1 UNL111111 -0.1285 7 C -2.0293 -1.5211 -0.4566 C.3 1 UNL111111 0.1224 8 C -1.3064 -0.0342 1.4074 C.3 1 UNL111111 -0.2998 9 C 0.3730 -2.2242 -1.1467 C.3 1 UNL111111 -0.2789 10 C -2.5374 -0.4967 0.6041 C.3 1 UNL111111 -0.1815 11 C 2.2450 -1.0640 0.1669 C.2 1 UNL111111 0.0267 12 C 1.8274 -2.2611 -0.6403 C.3 1 UNL111111 -0.2850 13 C 1.6281 0.7537 1.8388 C.3 1 UNL111111 -0.2693 14 C -0.6134 -2.9888 1.0348 C.3 1 UNL111111 -0.4580 15 C 3.4536 -0.4854 0.0284 C.2 1 UNL111111 -0.1118 16 C 3.1238 0.7981 2.1607 C.3 1 UNL111111 -0.2998 17 C 3.8801 0.6302 0.8803 C.2 1 UNL111111 0.1242 18 C 4.4892 -0.9196 -0.9676 C.3 1 UNL111111 -0.2537 19 C 4.8823 1.4570 0.5376 C.2 1 UNL111111 -0.3597 20 C 5.0766 0.2854 -1.7073 C.3 1 UNL111111 -0.3758 21 C 5.6041 1.3149 -0.7341 C.2 1 UNL111111 0.4920 22 H -0.0174 0.2213 -0.3075 H 1 UNL111111 0.1555 23 H 1.2343 -1.3691 2.0282 H 1 UNL111111 0.1531 24 H -2.0472 -1.1482 -1.5040 H 1 UNL111111 0.1602 25 H -1.2932 -0.5142 2.4027 H 1 UNL111111 0.1505 26 H -1.2679 1.0469 1.6123 H 1 UNL111111 0.1591 27 H 0.2849 -1.4884 -1.9695 H 1 UNL111111 0.1467 28 H 0.1021 -3.2011 -1.5902 H 1 UNL111111 0.1520 29 H -3.2955 -0.9682 1.2576 H 1 UNL111111 0.1580 30 H 2.4915 -2.4037 -1.5202 H 1 UNL111111 0.1520 31 H 1.9800 -3.1695 -0.0165 H 1 UNL111111 0.1539 32 H 1.0304 0.9264 2.7521 H 1 UNL111111 0.1416 33 H 1.3728 1.5804 1.1457 H 1 UNL111111 0.1532 34 H -1.2707 -2.7521 1.8777 H 1 UNL111111 0.1423 35 H -0.9534 -3.9307 0.5832 H 1 UNL111111 0.1555 36 H 0.3812 -3.1861 1.4534 H 1 UNL111111 0.1562 37 H 3.3978 -0.0098 2.8712 H 1 UNL111111 0.1595 38 H 3.3812 1.7454 2.6745 H 1 UNL111111 0.1574 39 H -2.9381 -3.1203 0.3036 H 1 UNL111111 0.3157 40 H 5.2971 -1.4693 -0.4363 H 1 UNL111111 0.1556 41 H 4.0837 -1.6390 -1.7079 H 1 UNL111111 0.1460 42 H 5.2157 2.2763 1.1705 H 1 UNL111111 0.1790 43 H 4.3050 0.7659 -2.3445 H 1 UNL111111 0.1721 44 H 5.8804 -0.0315 -2.4010 H 1 UNL111111 0.1712 @BOND 1 44 20 1 2 43 20 1 3 27 9 1 4 41 18 1 5 20 18 1 6 20 21 1 7 28 9 1 8 30 12 1 9 24 7 1 10 9 12 1 11 9 4 1 12 3 21 2 13 18 40 1 14 18 15 1 15 21 19 1 16 12 31 1 17 12 11 1 18 2 7 1 19 2 39 1 20 7 4 1 21 7 10 1 22 1 10 1 23 22 5 1 24 4 5 1 25 4 14 1 26 15 11 2 27 15 17 1 28 11 6 1 29 19 17 2 30 19 42 1 31 5 6 1 32 5 8 1 33 35 14 1 34 10 29 1 35 10 8 1 36 17 16 1 37 14 36 1 38 14 34 1 39 33 13 1 40 6 13 1 41 6 23 1 42 8 26 1 43 8 25 1 44 13 16 1 45 13 32 1 46 16 38 1 47 16 37 1