HMDB0060564 RDKit 3D Carboxy-ibuprofen 33 33 0 0 0 0 0 0 0 0999 V2000 4.6404 -0.2997 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 0.2506 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -0.9547 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -0.6083 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -0.5516 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -0.2220 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 0.0662 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 0.4219 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 1.6680 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 -0.6638 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -1.7232 0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4722 -0.5275 0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 0.0143 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -0.3132 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 0.9164 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 2.1321 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 0.1932 2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -1.1923 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 0.4350 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -0.5835 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 0.9321 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -1.7026 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -1.4234 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -0.7727 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -0.1782 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 0.6089 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 1.5184 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 1.8432 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 2.5725 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 -0.9325 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 0.2352 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -0.3569 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -0.8019 2.1098 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 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 2 15 1 0 15 16 2 0 15 17 1 0 14 4 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 5 24 1 0 6 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 12 30 1 0 13 31 1 0 14 32 1 0 17 33 1 0 M END