HMDB0094647 RDKit 3D Mono-(2-ethyl-5-carboxypentyl) phthalate 42 42 0 0 0 0 0 0 0 0999 V2000 -1.1200 3.0490 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 2.2865 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.8267 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 0.6839 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 -0.7756 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -1.0452 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 -0.5477 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 -0.0252 2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -0.6537 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.0330 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 0.0794 -0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -0.6356 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -1.2205 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -0.5867 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 0.1570 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 0.2426 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 -0.3947 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 -1.1181 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -1.2237 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 -2.0193 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 -2.5769 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -2.2669 2.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 2.8029 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 3.0619 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 4.1371 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 2.7359 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 2.3161 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 0.4303 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 1.2174 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 1.1467 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -1.3088 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -1.3140 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 -2.1401 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 -0.5735 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9019 -1.3321 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 0.3073 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -1.0683 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 0.6638 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 0.8268 -2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8113 -0.3031 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -1.6283 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -2.2462 3.2539 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 7 8 2 0 7 9 1 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 19 14 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 9 35 1 0 10 36 1 0 10 37 1 0 15 38 1 0 16 39 1 0 17 40 1 0 18 41 1 0 22 42 1 0 M END