HMDB0248981 RDKit 3D Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl- 45 46 0 0 0 0 0 0 0 0999 V2000 -8.1528 0.9929 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5322 0.6841 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0113 0.6374 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5743 -0.4374 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -0.4167 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 0.3535 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.3142 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -0.4676 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.4780 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -0.4788 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 -0.4808 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 0.6010 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 0.6179 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -0.4478 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1003 -0.4526 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 0.1259 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 1.5441 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -1.5243 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -1.5448 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -1.2490 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3909 -1.2187 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4102 1.1829 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 1.9124 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8314 0.1693 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7569 1.4625 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8831 -0.3260 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 1.6066 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 0.4012 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -0.2619 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8924 -1.4052 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 0.9790 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 0.9397 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 1.4312 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 1.4844 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5591 0.0880 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 -1.4977 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 0.0762 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 -0.4713 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4982 1.8186 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8541 2.1894 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 1.7267 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 -2.3618 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -2.3969 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -1.8956 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 -1.8293 -1.1584 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 3 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 18 19 2 0 8 20 1 0 20 21 2 0 21 5 1 0 19 11 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 3 28 1 0 4 29 1 0 4 30 1 0 6 31 1 0 7 32 1 0 12 33 1 0 13 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 17 41 1 0 18 42 1 0 19 43 1 0 20 44 1 0 21 45 1 0 M END