HMDB0249068 RDKit 3D Benzyl butyl phthalate 43 44 0 0 0 0 0 0 0 0999 V2000 5.3411 0.8815 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 -0.0348 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -1.4529 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 -1.5182 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.7593 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -0.6883 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -1.3109 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 0.0898 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 0.6917 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 1.4381 2.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.5841 2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 1.0006 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.2434 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -0.3050 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -0.9784 -1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -0.0676 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 -0.6201 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -0.2482 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 -1.0405 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 -0.6989 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 0.4588 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 1.2806 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 0.9153 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 1.2995 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 0.3895 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 1.7577 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 0.0166 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.3006 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 -2.1152 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -1.8396 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -1.1531 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -2.5909 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 0.5576 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 1.9010 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 2.1798 3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 1.1643 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -0.1751 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -1.7205 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -1.9757 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3472 -1.3536 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3463 0.7430 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0469 2.1860 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 1.5672 -1.7407 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 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 13 8 1 0 23 18 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 9 33 1 0 10 34 1 0 11 35 1 0 12 36 1 0 17 37 1 0 17 38 1 0 19 39 1 0 20 40 1 0 21 41 1 0 22 42 1 0 23 43 1 0 M END