HMDB0013247 RDKit 3D Monobutylphthalate 30 30 0 0 0 0 0 0 0 0999 V2000 4.4220 1.4859 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 0.1146 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.0079 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.9715 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 0.9296 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.2262 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -1.1693 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -0.1186 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 1.1306 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 1.3005 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2658 0.2562 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -0.9380 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -1.1740 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -2.4555 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -3.3441 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.9653 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 1.9661 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 2.1681 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 1.3864 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.0796 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -0.6225 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -1.0546 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 0.2166 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 0.7604 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 1.9801 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 1.9554 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 2.2650 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2132 0.4076 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 -1.7641 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -3.3907 -1.5543 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 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 13 8 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 9 26 1 0 10 27 1 0 11 28 1 0 12 29 1 0 16 30 1 0 M END