@MOLECULE 17-hydroxyestra-4,9,11-trien-3-one 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.7514 0.2276 0.8942 O.3 1 UNL111111111 -0.5537 2 O 5.3193 0.6163 0.8952 O.2 1 UNL111111111 -0.4682 3 C -1.8314 -0.8204 0.2815 C.3 1 UNL111111111 -0.1257 4 C -2.7305 0.1794 -0.4899 C.3 1 UNL111111111 -0.0122 5 C -0.5633 -1.1765 -0.5177 C.3 1 UNL111111111 -0.1332 6 C -3.5415 0.8948 0.6344 C.3 1 UNL111111111 0.1534 7 C -1.5297 -0.1417 1.6364 C.3 1 UNL111111111 -0.2815 8 C -2.6425 0.8884 1.8828 C.3 1 UNL111111111 -0.3341 9 C 0.2130 0.0756 -0.8360 C.2 1 UNL111111111 0.0197 10 C 0.2600 -2.2295 0.2416 C.3 1 UNL111111111 -0.2720 11 C -1.9324 1.2080 -1.2330 C.2 1 UNL111111111 -0.1296 12 C -3.6524 -0.5269 -1.4833 C.3 1 UNL111111111 -0.4435 13 C -0.6021 1.1564 -1.3803 C.2 1 UNL111111111 -0.1966 14 C 1.5476 0.1643 -0.6623 C.2 1 UNL111111111 -0.0928 15 C 1.6785 -2.3173 -0.3306 C.3 1 UNL111111111 -0.2977 16 C 2.3321 -0.9782 -0.1873 C.2 1 UNL111111111 0.1211 17 C 2.3483 1.3996 -0.9470 C.3 1 UNL111111111 -0.2557 18 C 3.5595 -0.8366 0.3410 C.2 1 UNL111111111 -0.3571 19 C 3.3264 1.6908 0.1948 C.3 1 UNL111111111 -0.3739 20 C 4.1831 0.4838 0.5050 C.2 1 UNL111111111 0.4924 21 H -2.4040 -1.7580 0.4648 H 1 UNL111111111 0.1352 22 H -0.8825 -1.6218 -1.4989 H 1 UNL111111111 0.1544 23 H -3.8926 1.9042 0.3417 H 1 UNL111111111 0.1407 24 H -0.5427 0.3560 1.6097 H 1 UNL111111111 0.1537 25 H -1.4753 -0.8819 2.4491 H 1 UNL111111111 0.1364 26 H -3.2352 0.6460 2.7818 H 1 UNL111111111 0.1557 27 H -2.2196 1.8904 2.0642 H 1 UNL111111111 0.1502 28 H -0.2405 -3.2133 0.1869 H 1 UNL111111111 0.1415 29 H 0.3147 -1.9762 1.3188 H 1 UNL111111111 0.1517 30 H -2.5210 2.0158 -1.6682 H 1 UNL111111111 0.1490 31 H -4.2286 -1.3293 -1.0084 H 1 UNL111111111 0.1510 32 H -3.0859 -0.9663 -2.3119 H 1 UNL111111111 0.1473 33 H -4.3857 0.1713 -1.9080 H 1 UNL111111111 0.1584 34 H -0.0739 1.9299 -1.9402 H 1 UNL111111111 0.1559 35 H 1.6505 -2.6091 -1.4019 H 1 UNL111111111 0.1612 36 H 2.2515 -3.1156 0.1808 H 1 UNL111111111 0.1562 37 H -4.5937 -0.6855 1.2039 H 1 UNL111111111 0.3147 38 H 2.9066 1.2616 -1.8993 H 1 UNL111111111 0.1572 39 H 1.7025 2.2859 -1.1071 H 1 UNL111111111 0.1495 40 H 4.1594 -1.6784 0.6786 H 1 UNL111111111 0.1784 41 H 2.7758 1.9773 1.1151 H 1 UNL111111111 0.1711 42 H 3.9680 2.5605 -0.0505 H 1 UNL111111111 0.1715 @BOND 1 32 12 1 2 34 13 1 3 33 12 1 4 38 17 1 5 30 11 1 6 22 5 1 7 12 31 1 8 12 4 1 9 35 15 1 10 13 11 2 11 13 9 1 12 11 4 1 13 39 17 1 14 17 14 1 15 17 19 1 16 9 14 2 17 9 5 1 18 14 16 1 19 5 10 1 20 5 3 1 21 4 3 1 22 4 6 1 23 15 16 1 24 15 36 1 25 15 10 1 26 16 18 2 27 42 19 1 28 28 10 1 29 19 20 1 30 19 41 1 31 10 29 1 32 3 21 1 33 3 7 1 34 18 20 1 35 18 40 1 36 23 6 1 37 20 2 2 38 6 1 1 39 6 8 1 40 1 37 1 41 24 7 1 42 7 8 1 43 7 25 1 44 8 27 1 45 8 26 1