HMDB0242412 RDKit 3D Deoxycholylalanine 78 81 0 0 0 0 0 0 0 0999 V2000 6.8902 1.0807 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 1.0267 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.1020 0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 -1.1080 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -1.0011 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -2.2875 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -3.1467 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -2.6406 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -3.8975 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 -2.2545 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 -3.3418 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -2.7500 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -1.2972 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -0.3767 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -0.8082 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 0.1310 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.5704 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7987 2.0413 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 3.5417 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 3.8802 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 4.0566 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 3.4142 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 2.0190 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 2.0007 2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 1.0566 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 1.3198 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 0.0957 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 0.4690 -0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.0102 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -0.5282 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 2.3171 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 2.3408 1.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 3.5328 -0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 0.0117 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 1.6938 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 1.4639 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 0.9596 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -0.1941 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -2.0267 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -2.9351 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -4.0958 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -3.5514 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -1.9371 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -4.7735 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -3.7648 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -3.9663 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -2.2516 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -3.3846 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 -4.3028 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -2.9351 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -3.2217 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -1.2475 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -0.4255 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 -1.7881 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.9088 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 -0.1269 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -0.0706 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 2.0969 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 1.7194 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.6096 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 4.0231 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0735 4.8335 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 5.1647 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 4.0752 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 4.1249 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 3.4193 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 2.8137 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 2.1193 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 1.0616 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 1.2595 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 1.9128 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 1.9471 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -0.3328 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 0.7618 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 -1.3563 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 0.2413 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -0.0707 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 4.0378 -0.2359 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 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 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 2 31 1 0 31 32 2 0 31 33 1 0 29 10 1 0 29 13 1 0 25 14 1 0 23 17 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 3 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 8 43 1 0 9 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 24 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 28 74 1 0 30 75 1 0 30 76 1 0 30 77 1 0 33 78 1 0 M END