@MOLECULE estra-4,9,11-triene-3,17-dione 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5224 -1.3641 0.5379 O.2 1 UNL1111111111 -0.4462 2 O 5.3245 -0.7781 0.7219 O.2 1 UNL1111111111 -0.4637 3 C -1.8458 1.0023 0.3092 C.3 1 UNL1111111111 -0.1222 4 C -2.7819 0.0133 -0.4339 C.3 1 UNL1111111111 -0.0619 5 C -0.5514 1.2678 -0.4806 C.3 1 UNL1111111111 -0.1288 6 C -1.6067 0.3691 1.7006 C.3 1 UNL1111111111 -0.2740 7 C 0.1579 -0.0260 -0.7856 C.2 1 UNL1111111111 0.0094 8 C 0.3281 2.2770 0.2752 C.3 1 UNL1111111111 -0.2725 9 C -2.8682 -0.4408 2.0222 C.3 1 UNL1111111111 -0.3833 10 C -3.5393 -0.6983 0.6982 C.2 1 UNL1111111111 0.4758 11 C -2.0436 -1.0433 -1.1942 C.2 1 UNL1111111111 -0.1266 12 C -3.7612 0.7310 -1.3576 C.3 1 UNL1111111111 -0.4423 13 C 1.4868 -0.1843 -0.6151 C.2 1 UNL1111111111 -0.0823 14 C 1.7440 2.2938 -0.3077 C.3 1 UNL1111111111 -0.2991 15 C -0.7117 -1.0622 -1.3327 C.2 1 UNL1111111111 -0.1894 16 C 2.3375 0.9255 -0.1758 C.2 1 UNL1111111111 0.1150 17 C 2.2100 -1.4701 -0.8853 C.3 1 UNL1111111111 -0.2569 18 C 3.5809 0.7379 0.2975 C.2 1 UNL1111111111 -0.3532 19 C 3.2326 -1.7745 0.2135 C.3 1 UNL1111111111 -0.3743 20 C 4.1644 -0.6046 0.4311 C.2 1 UNL1111111111 0.4902 21 H -2.3767 1.9736 0.4454 H 1 UNL1111111111 0.1437 22 H -0.8367 1.7232 -1.4687 H 1 UNL1111111111 0.1556 23 H -1.4065 1.1363 2.4642 H 1 UNL1111111111 0.1430 24 H -0.7154 -0.2857 1.6777 H 1 UNL1111111111 0.1567 25 H 0.3795 2.0191 1.3513 H 1 UNL1111111111 0.1513 26 H -0.1225 3.2849 0.2262 H 1 UNL1111111111 0.1415 27 H -3.5531 0.1049 2.6986 H 1 UNL1111111111 0.1737 28 H -2.6375 -1.3902 2.5398 H 1 UNL1111111111 0.1764 29 H -2.6800 -1.8134 -1.6348 H 1 UNL1111111111 0.1623 30 H -4.3311 1.5032 -0.8278 H 1 UNL1111111111 0.1514 31 H -3.2412 1.2121 -2.1941 H 1 UNL1111111111 0.1528 32 H -4.4946 0.0284 -1.7806 H 1 UNL1111111111 0.1675 33 H 2.3599 3.0622 0.2003 H 1 UNL1111111111 0.1568 34 H 1.7228 2.5894 -1.3780 H 1 UNL1111111111 0.1618 35 H -0.2237 -1.8595 -1.8966 H 1 UNL1111111111 0.1590 36 H 1.5112 -2.3264 -0.9743 H 1 UNL1111111111 0.1522 37 H 2.7228 -1.3996 -1.8703 H 1 UNL1111111111 0.1580 38 H 3.8146 -2.6847 -0.0351 H 1 UNL1111111111 0.1727 39 H 2.7195 -2.0014 1.1712 H 1 UNL1111111111 0.1713 40 H 4.2277 1.5574 0.6029 H 1 UNL1111111111 0.1786 @BOND 1 1 10 2 2 2 20 2 3 3 4 1 4 3 5 1 5 3 6 1 6 3 21 1 7 4 10 1 8 4 11 1 9 4 12 1 10 5 7 1 11 5 8 1 12 5 22 1 13 6 9 1 14 6 23 1 15 6 24 1 16 7 13 2 17 7 15 1 18 8 14 1 19 8 25 1 20 8 26 1 21 9 10 1 22 9 27 1 23 9 28 1 24 11 15 2 25 11 29 1 26 12 30 1 27 12 31 1 28 12 32 1 29 13 16 1 30 13 17 1 31 14 16 1 32 14 33 1 33 14 34 1 34 15 35 1 35 16 18 2 36 17 19 1 37 17 36 1 38 17 37 1 39 18 20 1 40 18 40 1 41 19 20 1 42 19 38 1 43 19 39 1