HMDB0094645 RDKit 3D Mono-(2-ethyl-5-oxohexyl) phthalate 41 41 0 0 0 0 0 0 0 0999 V2000 2.2411 -0.8611 -2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.9481 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 0.3478 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 0.6522 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -0.3857 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 0.0649 1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -0.5308 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 0.9543 2.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 0.3995 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 0.2365 0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 0.9941 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 1.9518 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 0.9191 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 1.8976 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 1.9192 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 0.9504 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3460 -0.0120 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -0.0474 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -1.1086 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -1.2919 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 -2.0373 1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 0.1913 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -1.1739 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -1.5551 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.2763 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -1.7663 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 1.2005 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 0.8140 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 1.6083 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -0.5202 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -1.3766 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 -1.0523 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 0.2439 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 -1.3005 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.3790 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 1.3694 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 2.6742 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 2.7142 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8417 0.9518 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 -0.7780 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 -1.9398 2.0844 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 1 0 6 8 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 13 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 2 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 7 32 1 0 7 33 1 0 7 34 1 0 9 35 1 0 9 36 1 0 14 37 1 0 15 38 1 0 16 39 1 0 17 40 1 0 21 41 1 0 M END