HMDB0000502 RDKit 3D 3-Oxocholic acid 67 70 0 0 0 0 0 0 0 0999 V2000 3.6846 -1.5693 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 -0.6808 0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6953 0.3482 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 -0.3075 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0381 0.8173 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 1.6609 1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 0.9301 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 0.1094 0.4516 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4763 0.9069 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 0.6590 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 0.4361 -0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1106 0.0024 -0.7733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8515 0.1722 0.5620 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2246 -0.8657 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -0.6408 1.6585 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5462 0.5080 2.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -0.5896 0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0534 -1.9038 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 0.0323 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7783 -0.9401 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 1.3386 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 1.8259 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 0.7855 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 1.1132 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2147 -0.5994 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -0.5824 -0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1396 0.0799 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 0.7576 -1.8547 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8997 2.1175 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -2.2051 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -0.9869 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -2.2747 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -1.2620 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 0.8215 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 1.1259 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -0.9335 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2678 -0.9009 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7580 1.0641 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 0.8408 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 1.9767 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 0.4993 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 1.5596 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.1861 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 1.3689 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 -1.0915 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 1.1740 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -0.9190 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -1.8469 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 -1.5040 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 0.3328 3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -2.3282 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.6259 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -1.8566 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -0.4805 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 -1.1086 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -1.9169 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5052 1.3397 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 2.1558 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 2.5943 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 2.4385 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 -1.3145 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3721 -0.9700 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -1.6651 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 0.7545 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -0.7349 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 0.6537 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 2.4901 -2.4180 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 15 17 1 0 17 18 1 6 13 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 17 8 1 0 26 19 1 0 17 11 1 0 28 12 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 8 39 1 1 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 1 12 45 1 6 13 46 1 1 14 47 1 0 14 48 1 0 15 49 1 1 16 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 20 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 25 61 1 0 25 62 1 0 26 63 1 1 27 64 1 0 27 65 1 0 28 66 1 6 29 67 1 0 M END