HMDB0002513 RDKit 3D Lithocholate 3-O-glucuronide 87 91 0 0 0 0 0 0 0 0999 V2000 6.0722 0.9176 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 0.2917 -0.6996 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2851 -0.7188 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 -1.5156 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 -0.6481 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4794 0.5949 1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9429 -1.2553 2.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -0.3691 -0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9060 -0.9455 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.4477 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.2829 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4221 0.3210 0.6953 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6330 -0.6907 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -0.5774 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 0.7705 0.7426 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7195 0.8863 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 0.2748 -0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8104 0.5595 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5947 -0.5941 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4057 -0.6698 -1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7471 -0.5013 -1.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1102 0.8944 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2706 1.8117 -0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4283 1.1733 -0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2968 -1.5147 -0.0451 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8345 -2.6110 -0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2620 -1.9670 0.9532 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8006 -2.4005 2.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 -0.7801 1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3598 -1.1104 2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 0.8586 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 0.4383 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 1.0545 -0.5849 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6153 2.5487 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 0.4428 -0.6776 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6547 1.2854 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 0.5503 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 0.5164 -0.4168 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9319 1.8722 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1302 1.0631 -2.4439 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0.3229 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 1.9341 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -0.8102 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -1.4585 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2742 -0.7069 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1953 0.5306 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1173 -1.0287 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6698 -2.3976 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6499 -2.7765 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7596 -3.3985 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8598 0.0919 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 -0.4134 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 1.9489 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 0.4238 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 0.6452 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -0.6647 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 2.9367 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 3.0541 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 2.7965 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -0.5858 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 2.2042 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 1.4852 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.1088 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -0.4792 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 2.1986 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 2.6913 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 1.8825 0.7643 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 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 17 31 1 0 31 32 1 0 32 33 1 0 33 34 1 6 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 1 38 8 1 0 38 11 1 0 35 12 1 0 33 15 1 0 29 19 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 7 48 1 0 8 49 1 6 9 50 1 0 9 51 1 0 10 52 1 0 10 53 1 0 11 54 1 6 12 55 1 1 13 56 1 0 13 57 1 0 14 58 1 0 14 59 1 0 15 60 1 1 16 61 1 0 16 62 1 0 17 63 1 6 19 64 1 6 21 65 1 6 24 66 1 0 25 67 1 1 26 68 1 0 27 69 1 6 28 70 1 0 29 71 1 1 30 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 34 77 1 0 34 78 1 0 34 79 1 0 35 80 1 6 36 81 1 0 36 82 1 0 37 83 1 0 37 84 1 0 39 85 1 0 39 86 1 0 39 87 1 0 M END