HMDB0002585 RDKit 3D 3beta,12beta-Dihydroxy-5beta-cholanoic acid 68 71 0 0 0 0 0 0 0 0999 V2000 3.7885 -1.7361 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 -0.3481 -0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9896 0.1602 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 0.2156 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2135 0.7159 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 -0.0152 -0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4951 2.0465 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -0.2352 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4961 1.1853 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 1.7676 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 0.7312 0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8550 0.7647 -0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5995 2.0578 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 2.0647 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 0.8798 -0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4783 1.1504 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7217 0.2580 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6248 0.9122 0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3436 -1.0626 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8821 -1.3930 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 -0.4335 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8824 -0.8902 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -0.3525 0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9807 -1.6594 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -1.5536 1.1245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9819 -2.7935 1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 -0.5519 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0445 -0.9752 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -1.8588 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.0963 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -2.4545 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 0.2904 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5422 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 1.1990 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 0.9821 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 -0.7090 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1562 2.6278 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -0.9125 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 1.7288 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 1.1210 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 2.7750 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 1.7197 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 0.7680 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 0.8563 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 2.9378 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 1.9707 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 2.9846 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 2.0764 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 0.8193 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 2.2199 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 0.9571 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.1539 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 1.7166 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 -1.8510 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 -1.0758 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -2.4239 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -1.3476 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -1.8821 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.9327 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -0.1771 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 -0.0219 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -2.2689 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -2.2606 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -1.1186 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -3.4769 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -0.9024 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -0.4089 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -2.0925 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 6 27 8 1 0 27 11 1 0 23 12 1 0 21 15 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 6 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 8 38 1 1 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 1 12 44 1 6 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 6 16 50 1 0 16 51 1 0 17 52 1 1 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 22 58 1 0 22 59 1 0 22 60 1 0 23 61 1 1 24 62 1 0 24 63 1 0 25 64 1 1 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END