HMDB0060915 RDKit 3D Diclofenac acyl glucuronide 50 52 0 0 0 0 0 0 0 0999 V2000 -0.3888 -1.3303 -0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -0.3199 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -0.1333 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -1.2615 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -2.2687 -3.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 -3.3584 -3.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 -3.4145 -2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -2.4164 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -1.3170 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -0.2910 -0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -0.3123 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.2748 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 1.0093 -1.1419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 0.2623 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.3345 2.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -0.9140 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -0.9144 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 -1.6586 2.1276 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 0.5624 -1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 0.3273 -0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6495 0.1822 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 1.1628 -0.6109 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1773 2.3099 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 2.3034 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 3.4559 -1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 1.6825 0.7635 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0186 1.2828 1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 1.1595 1.6937 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7054 1.7760 2.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 1.3674 0.9141 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3593 1.0681 1.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -0.1551 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 0.8591 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -2.1807 -4.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -4.1191 -4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -4.2499 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -2.4513 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 0.5084 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 0.7272 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -0.3123 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 -1.3716 3.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -0.6269 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 0.7996 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 4.3074 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 2.7890 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7037 1.7300 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 0.0571 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 1.1996 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 2.3843 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 0.1634 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 9 4 1 0 17 11 1 0 30 20 1 0 3 32 1 0 3 33 1 0 5 34 1 0 6 35 1 0 7 36 1 0 8 37 1 0 10 38 1 0 14 39 1 0 15 40 1 0 16 41 1 0 20 42 1 1 22 43 1 6 25 44 1 0 26 45 1 6 27 46 1 0 28 47 1 1 29 48 1 0 30 49 1 6 31 50 1 0 M END