@MOLECULE 17-hydroxypregn-4-ene-3,11,20-trione 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3654 0.0489 1.9048 O.3 1 UNL1111111111 -0.5617 2 O 0.4312 2.4449 -0.4683 O.2 1 UNL1111111111 -0.4690 3 O -5.3485 0.0289 -0.8743 O.2 1 UNL1111111111 -0.4549 4 O 6.1593 0.1153 1.1343 O.2 1 UNL1111111111 -0.4652 5 C -1.2287 -1.1202 0.3128 C.3 1 UNL1111111111 -0.1499 6 C -2.0707 0.1281 -0.0777 C.3 1 UNL1111111111 0.0708 7 C 0.1536 -1.0721 -0.3333 C.3 1 UNL1111111111 -0.1097 8 C 0.8901 0.1838 0.1955 C.3 1 UNL1111111111 -0.2532 9 C -3.4490 -0.2665 0.5311 C.3 1 UNL1111111111 0.1702 10 C 2.3050 0.3246 -0.4322 C.3 1 UNL1111111111 0.0711 11 C -2.1465 -2.3025 -0.0304 C.3 1 UNL1111111111 -0.2669 12 C -1.3988 1.3521 0.5375 C.3 1 UNL1111111111 -0.4043 13 C -3.5661 -1.7907 0.3062 C.3 1 UNL1111111111 -0.3237 14 C 0.9677 -2.3211 0.0280 C.3 1 UNL1111111111 -0.2733 15 C 0.0252 1.4230 0.0240 C.2 1 UNL1111111111 0.4855 16 C -2.2260 0.3270 -1.5875 C.3 1 UNL1111111111 -0.4739 17 C 3.0605 -0.9750 -0.2294 C.2 1 UNL1111111111 0.0980 18 C 2.3538 -2.2394 -0.6152 C.3 1 UNL1111111111 -0.3015 19 C 3.0247 1.4964 0.2830 C.3 1 UNL1111111111 -0.2843 20 C 2.2410 0.6005 -1.9416 C.3 1 UNL1111111111 -0.4596 21 C -4.6257 0.5289 -0.0499 C.2 1 UNL1111111111 0.4479 22 C 4.5358 1.4852 0.0690 C.3 1 UNL1111111111 -0.3789 23 C 4.3217 -1.0272 0.2215 C.2 1 UNL1111111111 -0.3674 24 C 5.1065 0.1733 0.5439 C.2 1 UNL1111111111 0.4912 25 C -4.8194 1.9242 0.4433 C.3 1 UNL1111111111 -0.5404 26 H -1.0960 -1.1098 1.4269 H 1 UNL1111111111 0.1563 27 H 0.0568 -1.0126 -1.4422 H 1 UNL1111111111 0.1502 28 H 1.0339 0.0508 1.3034 H 1 UNL1111111111 0.1702 29 H -1.8903 -3.2024 0.5482 H 1 UNL1111111111 0.1386 30 H -2.0656 -2.5828 -1.0935 H 1 UNL1111111111 0.1441 31 H -1.4076 1.3002 1.6467 H 1 UNL1111111111 0.1891 32 H -1.9440 2.2840 0.2900 H 1 UNL1111111111 0.1761 33 H -4.2721 -2.0152 -0.5163 H 1 UNL1111111111 0.1748 34 H -3.9722 -2.2933 1.1973 H 1 UNL1111111111 0.1429 35 H 0.4430 -3.2327 -0.3138 H 1 UNL1111111111 0.1425 36 H 1.0613 -2.4213 1.1263 H 1 UNL1111111111 0.1474 37 H -1.2603 0.4942 -2.0800 H 1 UNL1111111111 0.1588 38 H -2.6952 -0.5400 -2.0694 H 1 UNL1111111111 0.1633 39 H -2.8478 1.2007 -1.8199 H 1 UNL1111111111 0.1562 40 H 2.2669 -2.2838 -1.7227 H 1 UNL1111111111 0.1589 41 H 2.9472 -3.1351 -0.3378 H 1 UNL1111111111 0.1542 42 H 2.8080 1.4657 1.3682 H 1 UNL1111111111 0.1429 43 H 2.6084 2.4622 -0.0758 H 1 UNL1111111111 0.1766 44 H 3.2446 0.6346 -2.3813 H 1 UNL1111111111 0.1525 45 H 1.6706 -0.1619 -2.4794 H 1 UNL1111111111 0.1420 46 H 1.7657 1.5710 -2.1454 H 1 UNL1111111111 0.1740 47 H -3.9599 -0.5153 2.4376 H 1 UNL1111111111 0.3241 48 H 5.0129 2.3326 0.6024 H 1 UNL1111111111 0.1729 49 H 4.7902 1.6311 -0.9998 H 1 UNL1111111111 0.1694 50 H 4.8513 -1.9663 0.3750 H 1 UNL1111111111 0.1763 51 H -5.8785 2.2200 0.4040 H 1 UNL1111111111 0.1799 52 H -4.4651 2.0575 1.4772 H 1 UNL1111111111 0.1876 53 H -4.2673 2.6397 -0.1854 H 1 UNL1111111111 0.1817 @BOND 1 1 9 1 2 1 47 1 3 2 15 2 4 3 21 2 5 4 24 2 6 5 6 1 7 5 7 1 8 5 11 1 9 5 26 1 10 6 9 1 11 6 12 1 12 6 16 1 13 7 8 1 14 7 14 1 15 7 27 1 16 8 10 1 17 8 15 1 18 8 28 1 19 9 13 1 20 9 21 1 21 10 17 1 22 10 19 1 23 10 20 1 24 11 13 1 25 11 29 1 26 11 30 1 27 12 15 1 28 12 31 1 29 12 32 1 30 13 33 1 31 13 34 1 32 14 18 1 33 14 35 1 34 14 36 1 35 16 37 1 36 16 38 1 37 16 39 1 38 17 18 1 39 17 23 2 40 18 40 1 41 18 41 1 42 19 22 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 20 46 1 48 21 25 1 49 22 24 1 50 22 48 1 51 22 49 1 52 23 24 1 53 23 50 1 54 25 51 1 55 25 52 1 56 25 53 1