HMDB0093325 RDKit 3D DG(i-14:0/10:0/0:0) 84 83 0 0 0 0 0 0 0 0999 V2000 10.4045 -0.0184 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6341 -0.9624 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -0.8104 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7441 -1.7453 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8212 -1.8436 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6171 -0.6790 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0836 0.6085 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7129 0.6401 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 -0.0697 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 0.1820 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 -0.3255 1.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 1.0028 -0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 1.2380 -0.0719 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6323 2.7461 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 3.3557 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.8364 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 1.0163 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 0.3928 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -0.3906 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 0.6418 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 -0.5519 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -0.4312 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 0.7466 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 0.8204 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3383 0.9480 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8542 1.0662 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4713 -0.1498 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9873 -0.1116 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5196 -0.0097 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1219 -1.1528 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5867 -2.4957 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6857 -0.8506 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3734 0.3351 3.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7720 0.8565 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9127 -0.5953 4.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6741 -2.0018 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6040 -0.7055 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -1.1043 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4970 0.2647 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8935 -2.7937 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -1.4376 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 -2.4534 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3615 -2.6177 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9198 -1.0407 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6336 -0.5080 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 1.2248 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7586 1.2747 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 1.7204 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 0.2854 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 -1.1194 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 0.4356 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 0.6854 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 3.0545 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 3.0197 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 2.8978 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.1572 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 1.5621 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 1.5895 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 0.7425 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 -0.7110 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -1.4308 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -1.3472 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -0.5228 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 0.7363 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 1.7198 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 -0.1610 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1642 1.6603 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 0.1149 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 1.9072 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0935 1.1574 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1313 1.9981 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0802 -1.0485 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1300 -0.2161 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3774 -1.0091 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2910 0.7656 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6462 -0.0545 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2902 0.9292 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0187 -1.2173 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5839 -2.4586 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8337 -2.9066 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5687 -3.1763 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7413 -1.7735 3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0105 -0.0870 3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6642 -0.3621 2.6948 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 9 51 1 0 13 52 1 1 14 53 1 0 14 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 32 84 1 0 M END