@MOLECULE (8xi,9xi,14xi,17beta)-estra-1,3,5(10)-triene-2,3,17-triol 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7119 -1.5548 0.5647 O.3 1 UNL1111111111 -0.5655 2 O 4.3499 -2.3065 -0.1815 O.3 1 UNL1111111111 -0.4512 3 O 5.5647 0.1094 0.1951 O.3 1 UNL1111111111 -0.4928 4 C -2.8818 0.1096 0.5621 C.3 1 UNL1111111111 0.0168 5 C -2.2855 0.8592 -0.6590 C.3 1 UNL1111111111 -0.1343 6 C -0.7558 0.9961 -0.6952 C.3 1 UNL1111111111 -0.1145 7 C -0.0434 -0.3128 -0.3064 C.3 1 UNL1111111111 -0.1094 8 C -4.2895 -0.3146 0.0342 C.3 1 UNL1111111111 0.1322 9 C -2.0730 -1.1443 0.9239 C.3 1 UNL1111111111 -0.2779 10 C -2.8116 0.0872 -1.8945 C.3 1 UNL1111111111 -0.2807 11 C -0.5752 -0.8592 1.0313 C.3 1 UNL1111111111 -0.2672 12 C -4.1556 -0.5317 -1.4822 C.3 1 UNL1111111111 -0.3026 13 C -0.2686 2.1430 0.2041 C.3 1 UNL1111111111 -0.2760 14 C -3.0400 1.0221 1.7786 C.3 1 UNL1111111111 -0.4694 15 C 1.4455 -0.1259 -0.2000 C.ar 1 UNL1111111111 -0.0202 16 C 1.2241 2.3929 -0.0363 C.3 1 UNL1111111111 -0.2739 17 C 2.0303 1.1308 -0.0310 C.ar 1 UNL1111111111 0.0039 18 C 2.2458 -1.2746 -0.2543 C.ar 1 UNL1111111111 -0.2180 19 C 3.4208 1.2466 0.1122 C.ar 1 UNL1111111111 -0.2649 20 C 3.6227 -1.1612 -0.1199 C.ar 1 UNL1111111111 0.1969 21 C 4.2053 0.1057 0.0713 C.ar 1 UNL1111111111 0.1396 22 H -2.7238 1.8847 -0.6806 H 1 UNL1111111111 0.1335 23 H -0.4645 1.2446 -1.7487 H 1 UNL1111111111 0.1391 24 H -0.2586 -1.0702 -1.1047 H 1 UNL1111111111 0.1475 25 H -5.0660 0.4365 0.2836 H 1 UNL1111111111 0.1117 26 H -2.2517 -1.9274 0.1573 H 1 UNL1111111111 0.1582 27 H -2.4421 -1.5760 1.8724 H 1 UNL1111111111 0.1332 28 H -2.1003 -0.6996 -2.1980 H 1 UNL1111111111 0.1438 29 H -2.9193 0.7565 -2.7612 H 1 UNL1111111111 0.1339 30 H -0.3681 -0.1430 1.8470 H 1 UNL1111111111 0.1418 31 H -0.0327 -1.7850 1.3031 H 1 UNL1111111111 0.1421 32 H -5.0001 -0.0821 -2.0255 H 1 UNL1111111111 0.1396 33 H -4.1907 -1.6148 -1.7087 H 1 UNL1111111111 0.1643 34 H -0.4430 1.8956 1.2680 H 1 UNL1111111111 0.1458 35 H -0.8440 3.0643 0.0067 H 1 UNL1111111111 0.1322 36 H -2.0646 1.2959 2.1995 H 1 UNL1111111111 0.1544 37 H -3.5577 1.9541 1.5275 H 1 UNL1111111111 0.1437 38 H -3.6071 0.5320 2.5769 H 1 UNL1111111111 0.1419 39 H 1.6066 3.1020 0.7265 H 1 UNL1111111111 0.1453 40 H 1.3663 2.9021 -1.0150 H 1 UNL1111111111 0.1516 41 H -4.7147 -1.5320 1.5396 H 1 UNL1111111111 0.3128 42 H 1.8036 -2.2596 -0.3977 H 1 UNL1111111111 0.1793 43 H 3.8748 2.2231 0.2498 H 1 UNL1111111111 0.1592 44 H 5.3164 -2.1154 -0.0553 H 1 UNL1111111111 0.3387 45 H 5.9070 1.0088 0.4100 H 1 UNL1111111111 0.3356 @BOND 1 1 8 1 2 1 41 1 3 2 20 1 4 2 44 1 5 3 21 1 6 3 45 1 7 4 5 1 8 4 8 1 9 4 9 1 10 4 14 1 11 5 6 1 12 5 10 1 13 5 22 1 14 6 7 1 15 6 13 1 16 6 23 1 17 7 11 1 18 7 15 1 19 7 24 1 20 8 12 1 21 8 25 1 22 9 11 1 23 9 26 1 24 9 27 1 25 10 12 1 26 10 28 1 27 10 29 1 28 11 30 1 29 11 31 1 30 12 32 1 31 12 33 1 32 13 16 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1 38 15 17 ar 39 15 18 ar 40 16 17 1 41 16 39 1 42 16 40 1 43 17 19 ar 44 18 20 ar 45 18 42 1 46 19 21 ar 47 19 43 1 48 20 21 ar