@MOLECULE 16-ketoestradiol 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5566 1.4218 0.4978 O.3 1 UNL1111111111 -0.5248 2 O 5.0984 -1.3447 0.0627 O.2 1 UNL1111111111 -0.4453 3 O -6.0920 0.0936 0.5129 O.3 1 UNL1111111111 -0.4736 4 C 2.2581 0.7781 0.0876 C.3 1 UNL1111111111 0.0570 5 C 1.6683 -0.5558 -0.4801 C.3 1 UNL1111111111 -0.1447 6 C 0.2206 -0.7109 -0.0288 C.3 1 UNL1111111111 -0.1094 7 C -0.5910 0.4415 -0.6828 C.3 1 UNL1111111111 -0.1091 8 C 1.5037 1.9299 -0.5747 C.3 1 UNL1111111111 -0.2868 9 C 3.7473 0.6232 -0.3238 C.3 1 UNL1111111111 0.0070 10 C -0.0042 1.8135 -0.2845 C.3 1 UNL1111111111 -0.2730 11 C 2.6938 -1.6273 -0.0790 C.3 1 UNL1111111111 -0.3962 12 C -0.3875 -2.0450 -0.4701 C.3 1 UNL1111111111 -0.2790 13 C 4.0059 -0.8787 -0.0991 C.2 1 UNL1111111111 0.4310 14 C 2.1898 0.8947 1.6117 C.3 1 UNL1111111111 -0.4481 15 C -2.0507 0.3150 -0.3346 C.ar 1 UNL1111111111 -0.1050 16 C -1.7858 -2.1758 0.1401 C.3 1 UNL1111111111 -0.2897 17 C -2.6002 -0.9215 0.0277 C.ar 1 UNL1111111111 0.0806 18 C -2.8888 1.4334 -0.4280 C.ar 1 UNL1111111111 -0.0975 19 C -3.9638 -1.0265 0.3233 C.ar 1 UNL1111111111 -0.3463 20 C -4.2438 1.3534 -0.1405 C.ar 1 UNL1111111111 -0.2552 21 C -4.7607 0.1114 0.2389 C.ar 1 UNL1111111111 0.2957 22 H 1.6698 -0.4941 -1.5992 H 1 UNL1111111111 0.1423 23 H 0.1503 -0.6306 1.0813 H 1 UNL1111111111 0.1520 24 H -0.5057 0.3408 -1.7971 H 1 UNL1111111111 0.1460 25 H 1.6800 1.9397 -1.6656 H 1 UNL1111111111 0.1371 26 H 1.8849 2.9002 -0.2013 H 1 UNL1111111111 0.1526 27 H 3.9386 0.9165 -1.3765 H 1 UNL1111111111 0.1440 28 H -0.1987 1.9990 0.7889 H 1 UNL1111111111 0.1483 29 H -0.5299 2.6196 -0.8309 H 1 UNL1111111111 0.1360 30 H 2.7002 -2.4943 -0.7597 H 1 UNL1111111111 0.1727 31 H 2.4970 -2.0402 0.9280 H 1 UNL1111111111 0.1810 32 H 0.2481 -2.8911 -0.1521 H 1 UNL1111111111 0.1403 33 H -0.4412 -2.1021 -1.5731 H 1 UNL1111111111 0.1431 34 H 2.7176 1.8005 1.9474 H 1 UNL1111111111 0.1681 35 H 1.1613 0.9600 1.9797 H 1 UNL1111111111 0.1486 36 H 2.6701 0.0478 2.1120 H 1 UNL1111111111 0.1452 37 H -1.6990 -2.4484 1.2154 H 1 UNL1111111111 0.1569 38 H -2.3218 -3.0225 -0.3376 H 1 UNL1111111111 0.1527 39 H 5.4448 1.0057 0.5984 H 1 UNL1111111111 0.3296 40 H -2.4786 2.3958 -0.7376 H 1 UNL1111111111 0.1535 41 H -4.3904 -1.9804 0.6114 H 1 UNL1111111111 0.1608 42 H -4.8966 2.2190 -0.2052 H 1 UNL1111111111 0.1759 43 H -6.4066 -0.8042 0.7745 H 1 UNL1111111111 0.3254 @BOND 1 1 9 1 2 1 39 1 3 2 13 2 4 3 21 1 5 3 43 1 6 4 5 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 6 1 11 5 11 1 12 5 22 1 13 6 7 1 14 6 12 1 15 6 23 1 16 7 10 1 17 7 15 1 18 7 24 1 19 8 10 1 20 8 25 1 21 8 26 1 22 9 13 1 23 9 27 1 24 10 28 1 25 10 29 1 26 11 13 1 27 11 30 1 28 11 31 1 29 12 16 1 30 12 32 1 31 12 33 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 17 ar 36 15 18 ar 37 16 17 1 38 16 37 1 39 16 38 1 40 17 19 ar 41 18 20 ar 42 18 40 1 43 19 21 ar 44 19 41 1 45 20 21 ar 46 20 42 1