HMDB0256719 RDKit 3D 6-(2-Prop-2-ynoxyphenyl)hexanoic acid 36 36 0 0 0 0 0 0 0 0999 V2000 -3.9163 2.7986 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 2.2721 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 1.6343 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 0.5888 1.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -0.5135 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -0.7000 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -1.8059 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 -2.7327 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 -2.5551 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -1.4474 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -1.2399 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -0.2017 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 0.0026 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 1.0491 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 1.3484 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 0.1427 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -0.8244 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 0.0290 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3362 3.2713 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 2.3805 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 1.2743 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 0.0246 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -1.9526 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -3.6075 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 -3.2850 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -0.8803 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -2.1978 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 0.7876 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.5257 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.3217 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -0.9688 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 0.7444 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.9842 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 2.1045 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 1.8227 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 0.8569 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 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 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 10 5 1 0 1 19 1 0 3 20 1 0 3 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 9 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 15 34 1 0 15 35 1 0 18 36 1 0 M END