HMDB0296280 RDKit 3D DG(PGE2/20:0/0:0) 127127 0 0 0 0 0 0 0 0999 V2000 17.0695 2.8486 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3199 1.5482 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8233 1.8238 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1707 0.4849 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6940 0.5464 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9185 1.1201 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1024 0.3389 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 0.8952 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7999 0.8664 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 -0.5406 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 -0.6181 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -0.1081 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5473 -0.2592 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 0.4903 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.6334 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -0.3950 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.3374 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -2.3047 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -3.1785 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -2.1338 -2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -1.5532 -3.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -1.7658 -1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -0.7460 -2.5612 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3175 -1.3094 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 -0.2522 -3.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 0.3519 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 -0.0155 -0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 -0.9362 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 -1.7135 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -1.2130 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 -0.1079 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 0.2516 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1819 1.2931 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 1.1162 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8801 -0.1326 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1170 -0.7072 -0.3273 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4545 -1.9871 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1157 -2.1560 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8149 -3.0669 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4578 -2.4378 1.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0961 -2.5463 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9326 -1.0387 1.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3243 -1.0238 1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6825 -0.2230 2.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 -0.3109 3.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2923 0.5385 4.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0417 -0.0344 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7153 1.3606 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6204 1.6738 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3790 3.0561 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9526 3.1572 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6618 2.8762 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7991 2.9729 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3523 3.7061 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7101 0.9838 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4765 0.8607 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7171 2.4974 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5152 2.2816 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3946 -0.1003 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6746 -0.0112 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 -0.4711 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5010 1.1965 2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1937 2.1863 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8360 1.0772 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1714 0.4463 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9320 -0.7476 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4243 0.2507 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5667 1.9225 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2383 1.2421 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5677 1.5547 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9324 -0.9991 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5066 -1.1906 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 -1.6651 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 0.0657 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1121 -0.7697 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1855 0.9365 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -0.0067 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -1.3842 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 1.5036 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 0.0078 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 1.4216 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 1.3190 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.0004 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 0.1025 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 -1.8760 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -0.6988 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -2.9139 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -1.7295 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -3.8632 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -3.6235 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -0.3729 -3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -1.5304 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -2.1552 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -0.4146 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 0.6329 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 1.2552 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -1.6029 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 -2.1044 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 0.7506 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -0.4570 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 0.7714 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 -0.6435 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 2.2904 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1440 1.9530 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1297 -0.0604 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1050 -0.9135 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9832 0.0292 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4889 -3.9472 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8839 -3.4302 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0461 -2.9993 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9921 -2.6242 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2822 -0.3197 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0102 -1.7210 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9697 0.4618 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2453 -1.3546 3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2891 0.0259 5.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7768 -0.7454 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0643 -0.0889 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6644 1.4568 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8791 2.0651 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6751 1.5545 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4257 0.9694 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5888 3.8187 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0540 3.1379 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5927 2.2637 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 3.4240 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8597 4.0218 -1.4254 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 42 36 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 23 91 1 6 24 92 1 0 24 93 1 0 25 94 1 0 26 95 1 0 26 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 1 39108 1 0 39109 1 0 40110 1 1 41111 1 0 42112 1 1 43113 1 0 44114 1 0 45115 1 1 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 51127 1 0 M END