HMDB0035710 RDKit 3D Cafestol 51 55 0 0 0 0 0 0 0 0999 V2000 1.0251 -0.0124 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 0.5130 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 1.8158 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 1.6815 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 0.4366 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 0.0740 1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -1.0934 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -1.5402 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -0.5334 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -0.4265 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -1.7404 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -1.6054 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4846 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -0.0463 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 0.6139 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 1.7953 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 1.7560 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 0.7580 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.5775 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 -1.5858 -0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 -0.2431 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 0.1824 0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.9016 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -0.1721 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -0.9926 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 0.7474 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 2.2036 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 2.5187 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 2.5260 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 1.7894 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -1.6971 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -2.4692 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 0.0204 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -2.4126 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -2.2603 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -2.5670 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -1.5831 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 0.6816 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -0.9044 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 0.9152 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 1.9987 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 2.6909 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 2.7664 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 1.6029 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 1.2094 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -2.1351 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 -1.2276 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 0.4478 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 -0.2677 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -1.9745 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.2913 1.3042 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 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 1 0 17 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 19 23 1 0 10 2 1 0 18 13 1 0 18 2 1 0 9 5 2 0 23 13 1 0 1 24 1 0 1 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 7 31 1 0 8 32 1 0 10 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 18 45 1 0 20 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 23 50 1 0 23 51 1 0 M END