@MOLECULE 4-hydroxy-3-methoxyestra-1,3,5(10)-trien-17-one 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4586 -0.8575 -0.6749 O.2 1 UNL111111111 -0.4542 2 O 3.8376 1.8489 -0.2016 O.3 1 UNL111111111 -0.4593 3 O 5.2947 -0.4416 0.2899 O.3 1 UNL111111111 -0.3410 4 C -2.5198 0.8455 0.4714 C.3 1 UNL111111111 -0.1319 5 C -3.1445 -0.0868 -0.6019 C.3 1 UNL111111111 -0.0302 6 C -0.9884 0.8505 0.5927 C.3 1 UNL111111111 -0.1116 7 C -0.3695 -0.5528 0.4635 C.3 1 UNL111111111 -0.1150 8 C -2.4267 -1.4406 -0.6953 C.3 1 UNL111111111 -0.2761 9 C -3.2134 0.4251 1.7897 C.3 1 UNL111111111 -0.2767 10 C -0.9067 -1.2867 -0.7772 C.3 1 UNL111111111 -0.2624 11 C -0.3626 1.8067 -0.4413 C.3 1 UNL111111111 -0.2751 12 C -4.5623 -0.3510 -0.0593 C.2 1 UNL111111111 0.4607 13 C -4.6596 0.1173 1.3759 C.3 1 UNL111111111 -0.3913 14 C -3.2505 0.5817 -1.9671 C.3 1 UNL111111111 -0.4527 15 C 1.1338 -0.4897 0.3922 C.ar 1 UNL111111111 0.0112 16 C 1.1209 2.0038 -0.1325 C.3 1 UNL111111111 -0.2589 17 C 1.8073 0.6992 0.1030 C.ar 1 UNL111111111 -0.0717 18 C 1.8519 -1.6680 0.6370 C.ar 1 UNL111111111 -0.2146 19 C 3.2073 0.6752 0.0616 C.ar 1 UNL111111111 0.1911 20 C 3.2416 -1.6881 0.5801 C.ar 1 UNL111111111 -0.1487 21 C 3.9181 -0.5093 0.2824 C.ar 1 UNL111111111 0.0409 22 C 5.8535 -0.7972 -0.9736 C.3 1 UNL111111111 -0.2024 23 H -2.8420 1.8918 0.2423 H 1 UNL111111111 0.1402 24 H -0.7261 1.2438 1.6095 H 1 UNL111111111 0.1414 25 H -0.6533 -1.1410 1.3752 H 1 UNL111111111 0.1454 26 H -2.7924 -1.9942 -1.5832 H 1 UNL111111111 0.1505 27 H -2.6873 -2.0710 0.1782 H 1 UNL111111111 0.1409 28 H -3.1571 1.2169 2.5509 H 1 UNL111111111 0.1419 29 H -2.7282 -0.4665 2.2256 H 1 UNL111111111 0.1454 30 H -0.4359 -2.2859 -0.8574 H 1 UNL111111111 0.1396 31 H -0.6123 -0.7429 -1.6943 H 1 UNL111111111 0.1475 32 H -0.8848 2.7794 -0.4367 H 1 UNL111111111 0.1355 33 H -0.4914 1.3959 -1.4596 H 1 UNL111111111 0.1458 34 H -5.3019 1.0179 1.4333 H 1 UNL111111111 0.1711 35 H -5.1413 -0.6417 2.0173 H 1 UNL111111111 0.1704 36 H -2.2615 0.7173 -2.4206 H 1 UNL111111111 0.1532 37 H -3.8515 -0.0307 -2.6570 H 1 UNL111111111 0.1636 38 H -3.7331 1.5636 -1.9098 H 1 UNL111111111 0.1460 39 H 1.2582 2.6509 0.7625 H 1 UNL111111111 0.1574 40 H 1.6213 2.5655 -0.9525 H 1 UNL111111111 0.1614 41 H 1.3150 -2.5827 0.8778 H 1 UNL111111111 0.1590 42 H 3.8010 -2.6023 0.7684 H 1 UNL111111111 0.1653 43 H 4.8206 1.7333 -0.0991 H 1 UNL111111111 0.3383 44 H 6.9325 -0.7191 -0.7939 H 1 UNL111111111 0.1480 45 H 5.5324 -0.0943 -1.7477 H 1 UNL111111111 0.1291 46 H 5.5845 -1.8220 -1.2445 H 1 UNL111111111 0.1333 @BOND 1 1 12 2 2 2 19 1 3 2 43 1 4 3 21 1 5 3 22 1 6 4 5 1 7 4 6 1 8 4 9 1 9 4 23 1 10 5 8 1 11 5 12 1 12 5 14 1 13 6 7 1 14 6 11 1 15 6 24 1 16 7 10 1 17 7 15 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 13 1 23 9 28 1 24 9 29 1 25 10 30 1 26 10 31 1 27 11 16 1 28 11 32 1 29 11 33 1 30 12 13 1 31 13 34 1 32 13 35 1 33 14 36 1 34 14 37 1 35 14 38 1 36 15 17 ar 37 15 18 ar 38 16 17 1 39 16 39 1 40 16 40 1 41 17 19 ar 42 18 20 ar 43 18 41 1 44 19 21 ar 45 20 21 ar 46 20 42 1 47 22 44 1 48 22 45 1 49 22 46 1