HMDB0031302 RDKit 3D Methyl 2-octynoate 25 24 0 0 0 0 0 0 0 0999 V2000 -3.5754 0.2636 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 1.0189 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 0.3924 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 0.2667 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -0.5044 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -0.4609 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -0.4404 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -0.4210 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -1.2389 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 0.4960 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 0.4549 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 0.7708 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 -0.7708 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 0.1598 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 0.9734 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 2.1094 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 0.9785 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -0.6090 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 1.2940 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -0.2283 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -1.5385 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.0724 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 -0.3406 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 1.4054 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 0.1630 2.4308 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 3 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 M END