@MOLECULE (3r)-3-[(3r,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl]butanoic acid 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4224 3.3101 -0.1821 O.3 1 UNL1111111111 -0.5641 2 O 5.3844 -1.4775 -2.4388 O.3 1 UNL1111111111 -0.5666 3 O -7.2222 -0.7298 -1.1984 O.3 1 UNL1111111111 -0.5758 4 O -6.6225 -0.0987 0.8490 O.2 1 UNL1111111111 -0.5121 5 C -0.2417 0.8472 -0.3745 C.3 1 UNL1111111111 -0.1344 6 C 1.0792 0.9750 0.3830 C.3 1 UNL1111111111 -0.1928 7 C -1.2253 -0.1292 0.3434 C.3 1 UNL1111111111 0.0763 8 C 1.7496 -0.4228 0.3614 C.3 1 UNL1111111111 -0.1251 9 C 3.1372 -0.3928 1.0506 C.3 1 UNL1111111111 0.0625 10 C -2.4926 0.0470 -0.5501 C.3 1 UNL1111111111 -0.1441 11 C 4.0432 0.6636 0.3548 C.3 1 UNL1111111111 -0.1071 12 C -0.5709 -1.5169 0.2996 C.3 1 UNL1111111111 -0.3003 13 C 0.8111 -1.4803 0.9764 C.3 1 UNL1111111111 -0.2793 14 C 1.9910 2.0193 -0.2843 C.3 1 UNL1111111111 0.1558 15 C -1.0808 2.1112 -0.5857 C.3 1 UNL1111111111 -0.2701 16 C -2.5001 1.5720 -0.8724 C.3 1 UNL1111111111 -0.2837 17 C 3.3845 2.0486 0.3577 C.3 1 UNL1111111111 -0.3476 18 C 3.8415 -1.7703 0.9630 C.3 1 UNL1111111111 -0.2892 19 C -1.5253 0.2749 1.7907 C.3 1 UNL1111111111 -0.4582 20 C 4.4040 0.2612 -1.0846 C.3 1 UNL1111111111 -0.3477 21 C -3.8293 -0.4086 0.0606 C.3 1 UNL1111111111 -0.0740 22 C 3.0164 -0.0483 2.5464 C.3 1 UNL1111111111 -0.4664 23 C 4.1752 -2.1804 -0.4709 C.3 1 UNL1111111111 -0.3338 24 C 5.0766 -1.1164 -1.1089 C.3 1 UNL1111111111 0.1711 25 C -4.9690 -0.1475 -0.9495 C.3 1 UNL1111111111 -0.3660 26 C -3.8178 -1.8995 0.4124 C.3 1 UNL1111111111 -0.4585 27 C -6.2988 -0.3054 -0.2904 C.2 1 UNL1111111111 0.6518 28 H -0.0115 0.4248 -1.3857 H 1 UNL1111111111 0.1342 29 H 0.8882 1.2862 1.4338 H 1 UNL1111111111 0.1459 30 H 1.9118 -0.7036 -0.7093 H 1 UNL1111111111 0.1390 31 H -2.3297 -0.5218 -1.4937 H 1 UNL1111111111 0.1335 32 H 4.9945 0.7300 0.9398 H 1 UNL1111111111 0.1370 33 H -0.4708 -1.8600 -0.7459 H 1 UNL1111111111 0.1359 34 H -1.2050 -2.2684 0.8030 H 1 UNL1111111111 0.1406 35 H 0.6866 -1.2918 2.0585 H 1 UNL1111111111 0.1416 36 H 1.2754 -2.4812 0.8945 H 1 UNL1111111111 0.1358 37 H 2.0434 1.8825 -1.3873 H 1 UNL1111111111 0.1408 38 H -0.6900 2.7278 -1.4106 H 1 UNL1111111111 0.1493 39 H -1.0670 2.7611 0.3025 H 1 UNL1111111111 0.1378 40 H -3.2402 2.1047 -0.2545 H 1 UNL1111111111 0.1383 41 H -2.7784 1.7441 -1.9224 H 1 UNL1111111111 0.1304 42 H 3.3144 2.4340 1.3914 H 1 UNL1111111111 0.1444 43 H 4.0185 2.7790 -0.1818 H 1 UNL1111111111 0.1558 44 H 3.2153 -2.5459 1.4408 H 1 UNL1111111111 0.1405 45 H 4.7724 -1.7387 1.5629 H 1 UNL1111111111 0.1407 46 H -0.6149 0.3380 2.3954 H 1 UNL1111111111 0.1428 47 H -2.0155 1.2539 1.8388 H 1 UNL1111111111 0.1509 48 H -2.1847 -0.4508 2.2791 H 1 UNL1111111111 0.1472 49 H 3.5074 0.2571 -1.7294 H 1 UNL1111111111 0.1458 50 H 5.0840 1.0121 -1.5308 H 1 UNL1111111111 0.1543 51 H -4.0339 0.1816 0.9895 H 1 UNL1111111111 0.1588 52 H 4.0010 0.0802 3.0086 H 1 UNL1111111111 0.1452 53 H 2.4567 0.8780 2.7082 H 1 UNL1111111111 0.1467 54 H 2.4984 -0.8400 3.0981 H 1 UNL1111111111 0.1462 55 H 4.6864 -3.1615 -0.4858 H 1 UNL1111111111 0.1490 56 H 3.2543 -2.3181 -1.0652 H 1 UNL1111111111 0.1442 57 H 6.0853 -1.0934 -0.6386 H 1 UNL1111111111 0.1385 58 H 1.2306 3.5436 0.7445 H 1 UNL1111111111 0.3106 59 H -4.8763 -0.8257 -1.8250 H 1 UNL1111111111 0.1832 60 H -4.9035 0.8800 -1.3694 H 1 UNL1111111111 0.1814 61 H -3.1179 -2.1123 1.2291 H 1 UNL1111111111 0.1506 62 H -3.5308 -2.5188 -0.4434 H 1 UNL1111111111 0.1448 63 H -4.8051 -2.2354 0.7537 H 1 UNL1111111111 0.1521 64 H 4.5825 -1.5376 -2.9893 H 1 UNL1111111111 0.3120 65 H -8.1292 -0.8358 -0.8248 H 1 UNL1111111111 0.3536 @BOND 1 1 14 1 2 1 58 1 3 2 24 1 4 2 64 1 5 3 27 1 6 3 65 1 7 4 27 2 8 5 6 1 9 5 7 1 10 5 15 1 11 5 28 1 12 6 8 1 13 6 14 1 14 6 29 1 15 7 10 1 16 7 12 1 17 7 19 1 18 8 9 1 19 8 13 1 20 8 30 1 21 9 11 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 21 1 26 10 31 1 27 11 17 1 28 11 20 1 29 11 32 1 30 12 13 1 31 12 33 1 32 12 34 1 33 13 35 1 34 13 36 1 35 14 17 1 36 14 37 1 37 15 16 1 38 15 38 1 39 15 39 1 40 16 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 18 23 1 45 18 44 1 46 18 45 1 47 19 46 1 48 19 47 1 49 19 48 1 50 20 24 1 51 20 49 1 52 20 50 1 53 21 25 1 54 21 26 1 55 21 51 1 56 22 52 1 57 22 53 1 58 22 54 1 59 23 24 1 60 23 55 1 61 23 56 1 62 24 57 1 63 25 27 1 64 25 59 1 65 25 60 1 66 26 61 1 67 26 62 1 68 26 63 1