@MOLECULE estra-1,3,5(10),6-tetraen-3,17beta-diol 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9805 -1.0482 0.2875 O.3 1 UNL1111111111 -0.5571 2 O 5.8211 -0.0664 0.5004 O.3 1 UNL1111111111 -0.4749 3 C -2.5551 -0.5684 0.0601 C.3 1 UNL1111111111 0.0169 4 C -1.8633 0.7684 -0.3315 C.3 1 UNL1111111111 -0.1385 5 C -0.4064 0.7679 0.1200 C.3 1 UNL1111111111 -0.1360 6 C -4.0225 -0.2515 -0.3523 C.3 1 UNL1111111111 0.1397 7 C -1.8801 -1.6902 -0.7328 C.3 1 UNL1111111111 -0.2877 8 C -2.8115 1.8457 0.2148 C.3 1 UNL1111111111 -0.2784 9 C 0.3163 -0.3688 -0.6643 C.3 1 UNL1111111111 -0.1065 10 C -4.2178 1.2532 -0.0228 C.3 1 UNL1111111111 -0.3322 11 C -0.3704 -1.7270 -0.4277 C.3 1 UNL1111111111 -0.2741 12 C -2.5061 -0.8795 1.5591 C.3 1 UNL1111111111 -0.4570 13 C 0.2835 2.0717 -0.1359 C.2 1 UNL1111111111 -0.1254 14 C 1.7814 -0.3604 -0.3148 C.ar 1 UNL1111111111 -0.0850 15 C 2.4105 0.8938 -0.1555 C.ar 1 UNL1111111111 0.0516 16 C 1.6170 2.1161 -0.2601 C.2 1 UNL1111111111 -0.1987 17 C 2.5349 -1.5237 -0.2003 C.ar 1 UNL1111111111 -0.0989 18 C 3.7725 0.9710 0.1173 C.ar 1 UNL1111111111 -0.2528 19 C 3.9012 -1.4699 0.0793 C.ar 1 UNL1111111111 -0.3085 20 C 4.4964 -0.2200 0.2311 C.ar 1 UNL1111111111 0.2845 21 H -1.8694 0.8544 -1.4498 H 1 UNL1111111111 0.1430 22 H -0.3408 0.5563 1.2187 H 1 UNL1111111111 0.1622 23 H -4.2151 -0.4802 -1.4209 H 1 UNL1111111111 0.1389 24 H -2.0420 -1.5501 -1.8175 H 1 UNL1111111111 0.1387 25 H -2.3390 -2.6664 -0.4875 H 1 UNL1111111111 0.1476 26 H -2.6831 2.8088 -0.3007 H 1 UNL1111111111 0.1366 27 H -2.6286 2.0387 1.2835 H 1 UNL1111111111 0.1410 28 H 0.2381 -0.1311 -1.7600 H 1 UNL1111111111 0.1523 29 H -4.8636 1.3761 0.8600 H 1 UNL1111111111 0.1460 30 H -4.7350 1.7658 -0.8475 H 1 UNL1111111111 0.1447 31 H -0.2069 -2.0510 0.6173 H 1 UNL1111111111 0.1446 32 H 0.1022 -2.4973 -1.0668 H 1 UNL1111111111 0.1380 33 H -3.0202 -1.8238 1.7779 H 1 UNL1111111111 0.1499 34 H -1.4763 -0.9904 1.9201 H 1 UNL1111111111 0.1547 35 H -2.9691 -0.0866 2.1554 H 1 UNL1111111111 0.1429 36 H -0.3428 2.9568 -0.1866 H 1 UNL1111111111 0.1489 37 H -4.9514 -0.9473 1.2583 H 1 UNL1111111111 0.3154 38 H 2.1592 3.0434 -0.4293 H 1 UNL1111111111 0.1589 39 H 2.0688 -2.5002 -0.3276 H 1 UNL1111111111 0.1528 40 H 4.2776 1.9249 0.2444 H 1 UNL1111111111 0.1773 41 H 4.4792 -2.3818 0.1722 H 1 UNL1111111111 0.1593 42 H 6.2880 -0.9322 0.5723 H 1 UNL1111111111 0.3251 @BOND 1 1 6 1 2 1 37 1 3 2 20 1 4 2 42 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 12 1 9 4 5 1 10 4 8 1 11 4 21 1 12 5 9 1 13 5 13 1 14 5 22 1 15 6 10 1 16 6 23 1 17 7 11 1 18 7 24 1 19 7 25 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 11 1 24 9 14 1 25 9 28 1 26 10 29 1 27 10 30 1 28 11 31 1 29 11 32 1 30 12 33 1 31 12 34 1 32 12 35 1 33 13 16 2 34 13 36 1 35 14 15 ar 36 14 17 ar 37 15 16 1 38 15 18 ar 39 16 38 1 40 17 19 ar 41 17 39 1 42 18 20 ar 43 18 40 1 44 19 20 ar 45 19 41 1