HMDB0303058 RDKit 3D beta-Phenylethanol beta-D-rutinoside 60 62 0 0 0 0 0 0 0 0999 V2000 -4.7753 2.0912 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 0.6341 1.7224 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0043 -0.1359 1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 0.1675 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3081 -0.7337 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 -0.0101 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -1.0049 0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2509 -0.3905 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -1.3144 -0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4636 -0.9095 -0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -0.7442 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 -0.3010 -1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 0.9826 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 1.0436 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 2.2341 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 3.4380 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 3.3556 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 2.1549 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -2.6604 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1444 -3.4818 -0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.5462 1.4600 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0410 -1.7591 2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -1.9477 1.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0113 -2.9507 0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 -0.0129 -0.8772 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5997 0.5177 -1.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 0.5754 -0.7022 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6845 1.9186 -1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1439 0.2981 0.6708 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3695 -1.0892 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 2.2066 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 2.7079 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 2.5030 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 0.3601 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 1.1870 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 0.7246 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 0.5363 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -1.5421 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -1.4141 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.0785 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -1.6624 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -0.1674 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -1.0637 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 0.1307 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 2.2837 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 4.3741 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 4.2876 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 2.1472 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -3.1758 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -4.3343 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -3.5514 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -0.8799 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -1.4096 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -2.9276 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -1.1118 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 0.7466 -2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 0.0391 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 2.1015 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1292 0.7872 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 -1.3811 1.6910 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 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 9 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 4 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 2 1 0 23 7 1 0 18 13 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 1 4 35 1 1 6 36 1 0 6 37 1 0 7 38 1 6 9 39 1 6 11 40 1 0 11 41 1 0 12 42 1 0 12 43 1 0 14 44 1 0 15 45 1 0 16 46 1 0 17 47 1 0 18 48 1 0 19 49 1 1 20 50 1 0 21 51 1 1 22 52 1 0 23 53 1 1 24 54 1 0 25 55 1 6 26 56 1 0 27 57 1 6 28 58 1 0 29 59 1 1 30 60 1 0 M END