@MOLECULE 17-hydroxy-17-methylandrosta-1,4,6-trien-3-one 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.6681 0.3837 1.8938 O.3 1 UNL11111111 -0.5765 2 O 5.8036 0.1396 0.9321 O.2 1 UNL11111111 -0.4499 3 C -2.4630 0.4960 -0.2138 C.3 1 UNL11111111 0.0109 4 C -1.6867 -0.7937 0.1784 C.3 1 UNL11111111 -0.1319 5 C -0.3239 -0.8299 -0.5121 C.3 1 UNL11111111 -0.1498 6 C -3.8276 0.2141 0.4948 C.3 1 UNL11111111 0.3059 7 C 0.4854 0.3839 0.0244 C.3 1 UNL11111111 -0.1134 8 C -1.6759 1.7015 0.3052 C.3 1 UNL11111111 -0.2894 9 C -2.6928 -1.9230 -0.0934 C.3 1 UNL11111111 -0.2760 10 C -0.2505 1.7002 -0.2817 C.3 1 UNL11111111 -0.2779 11 C -4.0485 -1.3153 0.3355 C.3 1 UNL11111111 -0.3041 12 C 1.9394 0.3299 -0.5260 C.3 1 UNL11111111 0.0147 13 C -2.7013 0.6333 -1.7223 C.3 1 UNL11111111 -0.4573 14 C 0.4053 -2.1104 -0.2737 C.2 1 UNL11111111 -0.1019 15 C -5.0032 1.0653 0.0320 C.3 1 UNL11111111 -0.5115 16 C 2.5598 -0.9612 -0.0220 C.2 1 UNL11111111 0.0870 17 C 1.7313 -2.1605 -0.0875 C.2 1 UNL11111111 -0.2235 18 C 1.9958 0.3122 -2.0652 C.3 1 UNL11111111 -0.4436 19 C 2.7143 1.5441 -0.0881 C.2 1 UNL11111111 -0.0921 20 C 3.8043 -1.0120 0.4824 C.2 1 UNL11111111 -0.3344 21 C 3.9436 1.4864 0.4310 C.2 1 UNL11111111 -0.2916 22 C 4.6304 0.1942 0.6384 C.2 1 UNL11111111 0.4749 23 H -1.5128 -0.7681 1.2886 H 1 UNL11111111 0.1630 24 H -0.4638 -0.7223 -1.6197 H 1 UNL11111111 0.1594 25 H 0.5564 0.2853 1.1385 H 1 UNL11111111 0.1537 26 H -1.6168 1.6731 1.4111 H 1 UNL11111111 0.1477 27 H -2.1878 2.6447 0.0454 H 1 UNL11111111 0.1358 28 H -2.4579 -2.8293 0.4831 H 1 UNL11111111 0.1391 29 H -2.6995 -2.2164 -1.1540 H 1 UNL11111111 0.1349 30 H -0.2911 1.8739 -1.3721 H 1 UNL11111111 0.1410 31 H 0.3055 2.5569 0.1446 H 1 UNL11111111 0.1394 32 H -4.8402 -1.5337 -0.3929 H 1 UNL11111111 0.1398 33 H -4.3813 -1.7357 1.3029 H 1 UNL11111111 0.1648 34 H -3.3086 -0.1904 -2.1131 H 1 UNL11111111 0.1482 35 H -3.2163 1.5706 -1.9585 H 1 UNL11111111 0.1447 36 H -1.7617 0.6343 -2.2855 H 1 UNL11111111 0.1478 37 H -0.2083 -3.0099 -0.2855 H 1 UNL11111111 0.1500 38 H -4.7619 2.1331 0.0498 H 1 UNL11111111 0.1498 39 H -5.3162 0.8150 -0.9871 H 1 UNL11111111 0.1589 40 H -5.8704 0.9077 0.6879 H 1 UNL11111111 0.1643 41 H -3.6342 1.3253 2.1381 H 1 UNL11111111 0.3133 42 H 2.2487 -3.1100 0.0555 H 1 UNL11111111 0.1629 43 H 1.5639 -0.6090 -2.4734 H 1 UNL11111111 0.1565 44 H 1.4527 1.1583 -2.4973 H 1 UNL11111111 0.1488 45 H 3.0336 0.3641 -2.4202 H 1 UNL11111111 0.1601 46 H 2.2187 2.4995 -0.2644 H 1 UNL11111111 0.1510 47 H 4.2682 -1.9384 0.8183 H 1 UNL11111111 0.1803 48 H 4.5116 2.3688 0.7196 H 1 UNL11111111 0.1761 @BOND 1 44 18 1 2 43 18 1 3 45 18 1 4 36 13 1 5 34 13 1 6 18 12 1 7 35 13 1 8 13 3 1 9 24 5 1 10 30 10 1 11 29 9 1 12 39 15 1 13 12 19 1 14 12 16 1 15 12 7 1 16 5 14 1 17 5 7 1 18 5 4 1 19 32 11 1 20 37 14 1 21 10 7 1 22 10 31 1 23 10 8 1 24 14 17 2 25 46 19 1 26 3 4 1 27 3 8 1 28 3 6 1 29 9 4 1 30 9 11 1 31 9 28 1 32 19 21 2 33 17 16 1 34 17 42 1 35 16 20 2 36 7 25 1 37 15 38 1 38 15 6 1 39 15 40 1 40 27 8 1 41 4 23 1 42 8 26 1 43 11 6 1 44 11 33 1 45 21 22 1 46 21 48 1 47 20 22 1 48 20 47 1 49 6 1 1 50 22 2 2 51 1 41 1