HMDB0292980 RDKit 3D CDP-DG(PGJ2/a-17:0) 152154 0 0 0 0 0 0 0 0999 V2000 -13.3162 -2.1157 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7135 -3.5434 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1996 -4.4700 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6948 -4.4433 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0986 -4.8589 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5825 -4.8612 0.2223 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1582 -5.2608 1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0477 -3.4889 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 -3.0066 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5186 -1.6524 0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1628 -1.0085 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3697 -0.6116 -0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5620 -0.7852 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 -0.2028 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 1.1419 -1.8116 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4299 1.1680 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 2.1895 -2.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 2.9740 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 2.4505 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 3.5614 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.7779 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 3.7421 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 4.3779 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 3.0743 0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 1.7470 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 0.7571 0.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3292 0.3011 0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 0.5334 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 1.1629 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.0662 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 1.0294 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 0.5573 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -0.7366 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3831 -1.4654 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5983 -0.8052 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0881 0.3173 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3326 0.9545 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4630 -0.0092 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9163 -0.6267 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0719 -1.5852 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 -0.8878 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4157 -1.8804 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9580 -3.0019 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5895 -1.1864 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0379 -0.0343 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -0.3933 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 -0.3870 1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -1.3273 2.1239 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.5515 -1.6545 0.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -2.8380 2.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -0.6994 3.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 0.9129 3.1522 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.1845 1.7265 4.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 1.4697 1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 1.1554 3.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 1.9778 2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 1.1899 1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5986 1.2767 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4511 1.6848 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6033 3.1209 -0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5649 3.9216 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6624 5.3007 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 5.8775 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 7.3088 -0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9052 5.0580 -0.8792 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7684 3.7174 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7692 2.9636 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 -0.2017 2.2396 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2717 -0.2658 3.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7187 -0.8521 1.8332 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7843 0.0084 1.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5717 -1.8011 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8201 -2.0222 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1671 -1.4339 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8327 -3.5772 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4363 -3.8502 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4759 -5.5104 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7102 -4.2850 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3324 -3.4524 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4368 -5.1656 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4471 -4.2457 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4163 -5.9061 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1812 -5.5756 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6641 -4.6979 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4292 -2.8560 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7035 -3.6601 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 -1.7827 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1799 -1.1667 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 -0.8217 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 1.9020 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 1.3224 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 0.1828 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4836 2.2907 -3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 4.0103 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 2.0936 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 1.5753 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 4.4698 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 3.2647 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 3.1275 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 4.8150 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 1.4910 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 1.5489 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 1.2263 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 0.0336 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -0.9656 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 2.0364 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 1.1399 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 1.3329 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 0.6694 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 -0.5671 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -1.4959 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 -1.8011 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2161 -2.4674 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -0.4455 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4520 -1.5461 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3993 -0.1666 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3970 1.0925 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1117 1.3626 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6497 1.7977 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1961 -0.8227 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3447 0.5436 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2759 0.1720 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0836 -1.1679 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3311 -1.9602 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7913 -2.4638 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5841 -0.0642 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0664 -0.4968 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7084 -2.3067 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8565 -3.3666 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1805 -2.5848 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5087 -3.7859 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4006 -1.9435 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2658 -0.8269 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5734 0.9003 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1481 0.0649 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6959 -0.1823 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -0.2801 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -1.3783 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -3.2341 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 0.6668 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9509 2.6776 3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 2.5827 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1875 1.7716 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 1.2993 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 3.5047 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 5.9446 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8757 7.7049 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 7.9459 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -0.8150 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3231 -1.1923 3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9412 -1.5969 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5128 -0.2361 2.4013 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 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 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 28 29 2 0 28 30 1 0 30 31 1 0 31 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 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 26 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 52 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 63 65 2 0 65 66 1 0 66 67 2 0 57 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 70 10 1 0 59 15 1 0 66 60 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 6 7 84 1 0 8 85 1 0 9 86 1 0 10 87 1 6 13 88 1 0 14 89 1 0 15 90 1 6 16 91 1 0 16 92 1 0 17 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 25101 1 0 25102 1 0 26103 1 6 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 43129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 50139 1 0 54140 1 0 56141 1 0 56142 1 0 57143 1 6 59144 1 1 61145 1 0 62146 1 0 64147 1 0 64148 1 0 68149 1 6 69150 1 0 70151 1 1 71152 1 0 M END