@MOLECULE 16-ketoestrone 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5440 -1.5035 0.3196 O.2 1 UNL1111111111 -0.3508 2 O 5.1491 1.3546 -0.0721 O.2 1 UNL1111111111 -0.3620 3 O -6.0721 -0.0507 -0.4014 O.3 1 UNL1111111111 -0.4722 4 C 1.7177 0.5199 0.3906 C.3 1 UNL1111111111 -0.1287 5 C 0.2576 0.7020 -0.0093 C.3 1 UNL1111111111 -0.1102 6 C 2.2770 -0.7813 -0.2623 C.3 1 UNL1111111111 -0.0378 7 C -0.5400 -0.4815 0.6047 C.3 1 UNL1111111111 -0.1092 8 C 1.5442 -1.9671 0.3544 C.3 1 UNL1111111111 -0.2704 9 C 0.0287 -1.8320 0.1163 C.3 1 UNL1111111111 -0.2742 10 C 2.7405 1.6085 0.0271 C.3 1 UNL1111111111 -0.3992 11 C -0.3299 2.0120 0.5226 C.3 1 UNL1111111111 -0.2792 12 C 3.7595 -0.6458 0.0567 C.2 1 UNL1111111111 0.3317 13 C -2.0084 -0.3312 0.3095 C.ar 1 UNL1111111111 -0.1079 14 C 2.1926 -0.8174 -1.7925 C.3 1 UNL1111111111 -0.4500 15 C -1.7446 2.1801 -0.0394 C.3 1 UNL1111111111 -0.2907 16 C 4.0610 0.8693 0.0023 C.2 1 UNL1111111111 0.3597 17 C -2.5622 0.9248 0.0304 C.ar 1 UNL1111111111 0.0801 18 C -2.8497 -1.4501 0.3706 C.ar 1 UNL1111111111 -0.0970 19 C -3.9337 1.0504 -0.2171 C.ar 1 UNL1111111111 -0.3455 20 C -4.2123 -1.3495 0.1302 C.ar 1 UNL1111111111 -0.2539 21 C -4.7339 -0.0874 -0.1681 C.ar 1 UNL1111111111 0.2966 22 H 1.7495 0.3949 1.5057 H 1 UNL1111111111 0.1479 23 H 0.1536 0.6829 -1.1189 H 1 UNL1111111111 0.1499 24 H -0.4215 -0.4425 1.7202 H 1 UNL1111111111 0.1485 25 H 1.7569 -2.0349 1.4384 H 1 UNL1111111111 0.1463 26 H 1.9117 -2.9189 -0.0758 H 1 UNL1111111111 0.1529 27 H -0.2007 -1.9608 -0.9583 H 1 UNL1111111111 0.1462 28 H -0.4835 -2.6647 0.6356 H 1 UNL1111111111 0.1390 29 H 2.7512 2.4403 0.7518 H 1 UNL1111111111 0.1761 30 H 2.5313 2.0731 -0.9536 H 1 UNL1111111111 0.1793 31 H 0.3002 2.8725 0.2340 H 1 UNL1111111111 0.1406 32 H -0.3525 2.0082 1.6285 H 1 UNL1111111111 0.1452 33 H 2.6303 0.0721 -2.2584 H 1 UNL1111111111 0.1487 34 H 2.7168 -1.6961 -2.1921 H 1 UNL1111111111 0.1590 35 H 1.1535 -0.8819 -2.1398 H 1 UNL1111111111 0.1625 36 H -1.6880 2.5101 -1.1003 H 1 UNL1111111111 0.1562 37 H -2.2614 3.0023 0.4992 H 1 UNL1111111111 0.1545 38 H -2.4354 -2.4285 0.6181 H 1 UNL1111111111 0.1538 39 H -4.3636 2.0200 -0.4412 H 1 UNL1111111111 0.1614 40 H -4.8678 -2.2146 0.1708 H 1 UNL1111111111 0.1768 41 H -6.3911 0.8613 -0.6025 H 1 UNL1111111111 0.3258 @BOND 1 1 12 2 2 2 16 2 3 3 21 1 4 3 41 1 5 4 5 1 6 4 6 1 7 4 10 1 8 4 22 1 9 5 7 1 10 5 11 1 11 5 23 1 12 6 8 1 13 6 12 1 14 6 14 1 15 7 9 1 16 7 13 1 17 7 24 1 18 8 9 1 19 8 25 1 20 8 26 1 21 9 27 1 22 9 28 1 23 10 16 1 24 10 29 1 25 10 30 1 26 11 15 1 27 11 31 1 28 11 32 1 29 12 16 1 30 13 17 ar 31 13 18 ar 32 14 33 1 33 14 34 1 34 14 35 1 35 15 17 1 36 15 36 1 37 15 37 1 38 17 19 ar 39 18 20 ar 40 18 38 1 41 19 21 ar 42 19 39 1 43 20 21 ar 44 20 40 1