HMDB0013835 RDKit 3D Diisobutyl phthalate 42 42 0 0 0 0 0 0 0 0999 V2000 -5.6994 -1.5509 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -0.5688 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 0.7868 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -0.9519 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 0.0322 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.0626 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.0350 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 0.9515 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 1.9931 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 2.9909 2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 2.9453 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 1.9508 2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 0.9159 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -0.0807 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.0569 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -0.0077 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 -0.9331 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -1.0549 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 0.2403 -1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -2.0812 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 -1.3441 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -2.5712 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -1.3512 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -0.5571 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 1.5414 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 0.9687 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 0.8401 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -0.8804 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -1.9734 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 1.9788 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 3.7756 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 3.7500 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 1.9194 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 -0.6540 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -1.9757 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -1.4321 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 0.8350 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 0.7868 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 -0.0284 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1156 -1.8422 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 -3.0967 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -2.1125 -2.5530 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 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 1 0 18 20 1 0 13 8 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 9 30 1 0 10 31 1 0 11 32 1 0 12 33 1 0 17 34 1 0 17 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 20 40 1 0 20 41 1 0 20 42 1 0 M END