@MOLECULE estr-4-ene-3,17-dione 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8346 1.1676 0.6868 O.2 1 UNL1111111111 -0.4476 2 O 5.6900 0.0661 0.6673 O.2 1 UNL1111111111 -0.4638 3 C -1.9071 -0.6976 0.3363 C.3 1 UNL1111111111 -0.1402 4 C -0.5190 -0.7979 -0.2885 C.3 1 UNL1111111111 -0.1223 5 C -2.6394 0.5688 -0.1836 C.3 1 UNL1111111111 -0.0396 6 C 0.2914 0.4350 0.1912 C.3 1 UNL1111111111 -0.1153 7 C -1.8941 1.7894 0.3434 C.3 1 UNL1111111111 -0.2738 8 C -0.4338 1.7560 -0.1438 C.3 1 UNL1111111111 -0.2808 9 C 1.7044 0.4175 -0.4448 C.3 1 UNL1111111111 -0.1547 10 C -2.9236 -1.8329 0.1155 C.3 1 UNL1111111111 -0.2718 11 C 0.1999 -2.0742 0.1621 C.3 1 UNL1111111111 -0.2761 12 C -4.0438 0.3265 0.3680 C.2 1 UNL1111111111 0.4636 13 C -4.2792 -1.1730 0.4496 C.3 1 UNL1111111111 -0.3867 14 C 1.5787 -2.1424 -0.4989 C.3 1 UNL1111111111 -0.3053 15 C 2.3886 -0.9087 -0.2401 C.2 1 UNL1111111111 0.1195 16 C -2.8088 0.6398 -1.7056 C.3 1 UNL1111111111 -0.4473 17 C 2.5391 1.5757 0.1405 C.3 1 UNL1111111111 -0.2633 18 C 4.0107 1.4712 -0.2516 C.3 1 UNL1111111111 -0.3844 19 C 3.6883 -1.0146 0.0771 C.2 1 UNL1111111111 -0.3760 20 C 4.5699 0.1509 0.2236 C.2 1 UNL1111111111 0.4942 21 H -1.7701 -0.5921 1.4452 H 1 UNL1111111111 0.1458 22 H -0.5941 -0.7920 -1.3989 H 1 UNL1111111111 0.1429 23 H 0.4030 0.3674 1.3005 H 1 UNL1111111111 0.1446 24 H -1.9309 1.8188 1.4490 H 1 UNL1111111111 0.1463 25 H -2.3873 2.7228 0.0101 H 1 UNL1111111111 0.1536 26 H -0.4033 1.9325 -1.2351 H 1 UNL1111111111 0.1397 27 H 0.1084 2.6048 0.3156 H 1 UNL1111111111 0.1409 28 H 1.6019 0.5699 -1.5504 H 1 UNL1111111111 0.1546 29 H -2.7186 -2.6998 0.7608 H 1 UNL1111111111 0.1422 30 H -2.8978 -2.2032 -0.9214 H 1 UNL1111111111 0.1429 31 H -0.3952 -2.9669 -0.1055 H 1 UNL1111111111 0.1412 32 H 0.3007 -2.0966 1.2640 H 1 UNL1111111111 0.1478 33 H -4.6349 -1.4502 1.4574 H 1 UNL1111111111 0.1717 34 H -5.0785 -1.4803 -0.2452 H 1 UNL1111111111 0.1698 35 H 1.4669 -2.2732 -1.5971 H 1 UNL1111111111 0.1579 36 H 2.1116 -3.0526 -0.1512 H 1 UNL1111111111 0.1575 37 H -3.4298 1.5014 -1.9857 H 1 UNL1111111111 0.1573 38 H -1.8467 0.7541 -2.2172 H 1 UNL1111111111 0.1541 39 H -3.2852 -0.2600 -2.1102 H 1 UNL1111111111 0.1481 40 H 2.4483 1.5809 1.2457 H 1 UNL1111111111 0.1506 41 H 2.1330 2.5463 -0.2029 H 1 UNL1111111111 0.1439 42 H 4.5940 2.3123 0.1740 H 1 UNL1111111111 0.1724 43 H 4.1409 1.5468 -1.3494 H 1 UNL1111111111 0.1671 44 H 4.1774 -1.9747 0.2343 H 1 UNL1111111111 0.1788 @BOND 1 1 12 2 2 2 20 2 3 3 4 1 4 3 5 1 5 3 10 1 6 3 21 1 7 4 6 1 8 4 11 1 9 4 22 1 10 5 7 1 11 5 12 1 12 5 16 1 13 6 8 1 14 6 9 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 15 1 22 9 17 1 23 9 28 1 24 10 13 1 25 10 29 1 26 10 30 1 27 11 14 1 28 11 31 1 29 11 32 1 30 12 13 1 31 13 33 1 32 13 34 1 33 14 15 1 34 14 35 1 35 14 36 1 36 15 19 2 37 16 37 1 38 16 38 1 39 16 39 1 40 17 18 1 41 17 40 1 42 17 41 1 43 18 20 1 44 18 42 1 45 18 43 1 46 19 20 1 47 19 44 1