HMDB0296835 RDKit 3D DG(22:0/PGD1/0:0) 135135 0 0 0 0 0 0 0 0999 V2000 17.2185 -3.1692 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9809 -2.4673 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9189 -1.0157 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8986 -1.0299 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8375 0.3655 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 1.1541 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2965 0.8705 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 -0.4247 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2564 -0.6118 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1701 0.1185 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0070 1.5753 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7158 1.9929 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 1.3786 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 1.8522 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 1.4881 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 1.8442 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 1.1083 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 -0.3301 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -1.3561 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -1.5521 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -0.4312 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -0.1897 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 0.7512 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -1.0349 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -1.0814 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.1248 -1.4503 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3757 1.3170 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 2.0050 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 -0.2543 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -0.7184 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 -1.0382 -2.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 -0.8407 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 0.2209 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2756 1.6021 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 2.0250 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7712 2.0799 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5036 0.9029 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9554 1.2320 0.6494 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0853 2.2379 1.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9791 2.4013 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5349 3.5265 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0940 3.1410 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7291 3.8824 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7494 1.7370 -0.5268 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9653 0.8474 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2805 0.1007 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4862 -0.7814 -1.6899 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0224 -1.9791 -2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0586 -1.0595 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2633 -1.9339 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0863 -3.3033 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4458 -4.0086 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8852 -4.1009 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0645 -2.4368 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0471 -3.5710 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4383 -4.0427 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0366 -2.4454 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0509 -2.9552 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8323 -0.4981 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0356 -0.5652 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1461 -1.7012 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8831 -1.5157 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9603 0.3669 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7838 0.8668 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7175 1.2083 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9471 2.2530 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3138 0.9544 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7089 1.7820 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1938 -1.1736 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9852 -0.8542 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0055 -1.7356 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1559 -0.5133 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2050 -0.3147 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -0.2196 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7760 2.1812 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0318 1.9468 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8649 1.7688 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 3.0915 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 1.6345 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 0.2667 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 2.9393 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 1.2621 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 2.1395 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 0.4693 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 2.9352 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 1.4781 3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 1.4251 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 1.5208 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -0.5002 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.5587 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -1.2037 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 -2.3406 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 -2.4599 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.9045 3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -0.8411 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 0.4621 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -2.1390 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -1.0073 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -0.4331 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 1.8155 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 1.5296 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 1.9060 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 -1.8201 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 -0.8593 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 -0.0312 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 0.0303 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 1.6559 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 2.3690 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 3.0662 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 1.4258 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3756 2.5091 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9164 2.9055 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1378 0.3352 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6244 0.1408 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3691 0.2657 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9254 1.9582 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0054 1.8633 3.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7787 4.3123 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4097 3.9935 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1588 1.6081 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5950 0.8557 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6372 0.1066 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2312 -0.2780 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2183 -2.2803 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3636 -0.1094 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2496 -1.5762 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1354 -1.3939 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5461 -2.0617 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8696 -3.3384 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3873 -3.9102 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1747 -3.4512 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3266 -5.0215 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0131 -4.3053 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4483 -3.1961 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5771 -4.9620 0.7580 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 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 44 38 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 25 97 1 0 25 98 1 0 26 99 1 6 27100 1 0 27101 1 0 28102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 1 39116 1 1 40117 1 0 41118 1 0 41119 1 0 44120 1 6 45121 1 0 46122 1 0 47123 1 6 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 53135 1 0 M END