HMDB0010343 RDKit 3D Ibuprofen glucuronide 53 54 0 0 0 0 0 0 0 0999 V2000 -4.6881 2.0192 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 0.9209 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 1.3556 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 -0.3590 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 -0.8350 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -1.6944 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 -2.1419 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -1.7208 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -2.1360 0.1531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0368 -2.8818 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -0.9001 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 0.2552 0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -0.9247 0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 0.2825 0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7957 0.1885 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 1.1910 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5777 1.0253 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 1.8043 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 0.0065 -2.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 1.0720 0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6989 2.2639 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 0.0062 1.4761 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0286 -1.1837 0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 0.4532 1.7171 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7134 1.8046 2.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 -0.8595 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -0.3961 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 2.0648 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 2.9784 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 1.8054 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 0.7271 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3062 0.9973 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5185 0.9765 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 2.4800 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -1.1173 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9772 -0.1772 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 -2.0468 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -2.8187 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -2.8209 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -3.8498 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -2.2460 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -3.1534 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 1.1654 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 2.2012 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -0.0822 -3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 0.8202 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 3.0402 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -0.1082 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 -1.5021 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -0.0805 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 2.3376 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -0.4928 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 0.2856 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 8 26 1 0 26 27 2 0 27 5 1 0 24 14 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 6 37 1 0 7 38 1 0 9 39 1 6 10 40 1 0 10 41 1 0 10 42 1 0 14 43 1 6 16 44 1 6 19 45 1 0 20 46 1 6 21 47 1 0 22 48 1 1 23 49 1 0 24 50 1 1 25 51 1 0 26 52 1 0 27 53 1 0 M END