HMDB0302465 RDKit 3D Isohexyl isocaproate 38 37 0 0 0 0 0 0 0 0999 V2000 3.5992 -2.0699 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -0.7326 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 0.0370 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 0.0894 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 1.4482 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 2.2489 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 1.5766 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 1.2892 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 1.6355 0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.5653 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 0.3901 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -0.3515 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 -0.5443 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -1.6472 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -2.7550 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -1.9709 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.4689 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -0.8110 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -0.6479 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 0.7879 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 0.5992 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -0.4019 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 0.2335 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 1.3201 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 1.9993 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 3.2834 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 2.3747 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 1.0909 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -0.4480 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 1.3917 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 -0.2312 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 0.2180 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 -1.1111 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 -0.9498 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 0.4755 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -2.0532 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.4327 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -2.4272 -0.6862 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 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 M END