HMDB0112097 RDKit 3D 5-Butyl-2-furanoctanoic acid 45 45 0 0 0 0 0 0 0 0999 V2000 4.1832 2.1158 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 1.6908 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 0.7255 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 -0.5220 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -1.2835 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 -2.4594 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -2.8859 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -1.9679 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -2.0481 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 -1.3239 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -1.4542 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -0.8013 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 0.6746 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 1.4445 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5081 1.3540 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 1.8358 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 2.2880 -1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8985 1.8073 -0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 -1.0363 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 2.2764 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 1.3046 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 3.0040 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 2.5912 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 1.2563 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 1.2207 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 0.3992 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 -0.1696 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -1.1856 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -2.9701 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -3.7886 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -3.1136 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 -1.6067 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -1.8665 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 -0.2963 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -2.5474 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 -1.0900 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -1.0771 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -1.2558 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 1.1035 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 0.8055 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 1.2133 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 2.5334 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 2.0369 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 0.3458 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3464 2.7227 -0.1177 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 1 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 8 19 1 0 19 5 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 6 29 1 0 7 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 18 45 1 0 M END