@MOLECULE ((((17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-6-ylidene)amino)oxy)acetic acid 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.7924 1.2105 -0.5563 O.3 1 UNL1111111 -0.5580 2 O -2.6319 1.7658 1.1873 O.2 1 UNL1111111 -0.1442 3 O -3.3944 -4.1747 -0.8773 O.3 1 UNL1111111 -0.4677 4 O -5.2520 3.2749 -0.6962 O.3 1 UNL1111111 -0.5756 5 O -3.0902 3.0602 -1.2039 O.2 1 UNL1111111 -0.4804 6 N -2.6360 0.4191 0.8282 N.2 1 UNL1111111 -0.2585 7 C 3.5560 0.2387 -0.1070 C.3 1 UNL1111111 0.0222 8 C 2.2669 0.9497 0.3877 C.3 1 UNL1111111 -0.1413 9 C 1.0269 0.1267 0.0535 C.3 1 UNL1111111 -0.1065 10 C 1.1322 -1.2437 0.7808 C.3 1 UNL1111111 -0.1183 11 C 4.6145 1.3406 0.1899 C.3 1 UNL1111111 0.1357 12 C 3.7042 -1.0454 0.7110 C.3 1 UNL1111111 -0.2888 13 C 2.3824 2.3672 -0.1949 C.3 1 UNL1111111 -0.2735 14 C 2.4764 -1.9484 0.4999 C.3 1 UNL1111111 -0.2689 15 C 3.8918 2.6831 -0.1016 C.3 1 UNL1111111 -0.3304 16 C -0.2314 0.8603 0.5294 C.3 1 UNL1111111 -0.3300 17 C 3.5579 -0.0766 -1.6053 C.3 1 UNL1111111 -0.4563 18 C -0.0526 -2.0776 0.3685 C.ar 1 UNL1111111 -0.0538 19 C -1.4479 -0.0153 0.5343 C.2 1 UNL1111111 0.1545 20 C -1.3055 -1.4502 0.2225 C.ar 1 UNL1111111 0.0010 21 C 0.0501 -3.4469 0.1301 C.ar 1 UNL1111111 -0.1140 22 C -2.4158 -2.1730 -0.2048 C.ar 1 UNL1111111 -0.1965 23 C -1.0508 -4.1940 -0.2865 C.ar 1 UNL1111111 -0.2809 24 C -2.2676 -3.5393 -0.4589 C.ar 1 UNL1111111 0.2641 25 C -3.9371 2.2835 0.9643 C.3 1 UNL1111111 -0.1436 26 C -3.9780 2.8870 -0.4169 C.2 1 UNL1111111 0.6116 27 H 2.3254 1.0394 1.5039 H 1 UNL1111111 0.1400 28 H 0.9564 -0.0465 -1.0455 H 1 UNL1111111 0.1546 29 H 1.0657 -1.0611 1.8844 H 1 UNL1111111 0.1519 30 H 4.9985 1.2830 1.2293 H 1 UNL1111111 0.1375 31 H 3.8246 -0.8111 1.7845 H 1 UNL1111111 0.1383 32 H 4.6245 -1.5851 0.4193 H 1 UNL1111111 0.1456 33 H 1.7758 3.0952 0.3635 H 1 UNL1111111 0.1382 34 H 2.0256 2.4048 -1.2369 H 1 UNL1111111 0.1443 35 H 2.4830 -2.3347 -0.5380 H 1 UNL1111111 0.1452 36 H 2.5692 -2.8324 1.1605 H 1 UNL1111111 0.1355 37 H 4.2689 3.1330 -1.0325 H 1 UNL1111111 0.1457 38 H 4.1006 3.4159 0.6920 H 1 UNL1111111 0.1439 39 H -0.4189 1.7488 -0.1196 H 1 UNL1111111 0.1842 40 H -0.0749 1.2798 1.5472 H 1 UNL1111111 0.1676 41 H 2.7340 -0.7454 -1.8831 H 1 UNL1111111 0.1561 42 H 3.4488 0.8285 -2.2124 H 1 UNL1111111 0.1448 43 H 4.4882 -0.5798 -1.8965 H 1 UNL1111111 0.1472 44 H 5.6251 1.2676 -1.5170 H 1 UNL1111111 0.3158 45 H 1.0011 -3.9619 0.2666 H 1 UNL1111111 0.1562 46 H -3.3906 -1.6986 -0.3349 H 1 UNL1111111 0.1951 47 H -0.9546 -5.2581 -0.4715 H 1 UNL1111111 0.1586 48 H -3.2395 -5.1349 -1.0419 H 1 UNL1111111 0.3239 49 H -4.7312 1.5170 1.0982 H 1 UNL1111111 0.1961 50 H -4.0511 3.0571 1.7502 H 1 UNL1111111 0.1737 51 H -5.3613 3.6754 -1.5919 H 1 UNL1111111 0.3579 @BOND 1 1 11 1 2 1 44 1 3 2 6 1 4 2 25 1 5 3 24 1 6 3 48 1 7 4 26 1 8 4 51 1 9 5 26 2 10 6 19 2 11 7 8 1 12 7 11 1 13 7 12 1 14 7 17 1 15 8 9 1 16 8 13 1 17 8 27 1 18 9 10 1 19 9 16 1 20 9 28 1 21 10 14 1 22 10 18 1 23 10 29 1 24 11 15 1 25 11 30 1 26 12 14 1 27 12 31 1 28 12 32 1 29 13 15 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 15 37 1 35 15 38 1 36 16 19 1 37 16 39 1 38 16 40 1 39 17 41 1 40 17 42 1 41 17 43 1 42 18 20 ar 43 18 21 ar 44 19 20 1 45 20 22 ar 46 21 23 ar 47 21 45 1 48 22 24 ar 49 22 46 1 50 23 24 ar 51 23 47 1 52 25 26 1 53 25 49 1 54 25 50 1