HMDB0299123 RDKit 3D DG(i-15:0/0:0/PGD1) 114114 0 0 0 0 0 0 0 0999 V2000 14.6507 -1.3225 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3199 -1.8128 2.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2874 -0.8265 2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9014 -1.0955 2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3005 -2.3899 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2035 -2.5610 0.5646 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4261 -2.5160 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3764 -1.4188 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0666 -1.4657 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3259 -0.2537 -0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3895 0.6903 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8470 1.5849 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6725 0.2802 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2794 -0.0156 -2.9497 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7215 1.1653 -3.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 -0.5658 -1.7165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1604 -0.0353 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -0.4137 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -0.1387 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 1.2974 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 2.1538 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 1.7531 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 2.7447 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 3.6759 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 2.6612 0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 3.5466 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 3.5477 -1.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5772 4.4598 -1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 2.1606 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 1.7415 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4233 2.2408 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 3.2037 -1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 1.6446 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 0.4194 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0428 -0.2172 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2630 -0.5988 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 -1.5949 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1908 -1.9806 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8322 -0.8275 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0484 -1.1943 -2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1679 -1.7811 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7078 -0.8963 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8444 -1.5537 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3833 -0.6453 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3015 -0.3058 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4700 -1.4005 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4243 -0.8439 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1348 -0.5737 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2990 -2.1747 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1848 -2.8315 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4207 -1.8165 3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3645 -0.6347 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5907 0.1583 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 -0.9982 3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 -0.2808 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7415 -3.2788 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2295 -2.3678 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7384 -3.5348 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4325 -1.9499 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9346 -0.5238 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5475 -2.3571 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 0.1905 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1027 1.1852 -2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3113 -0.6012 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2732 -0.7146 -3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 1.9454 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 -1.6938 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -0.1930 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 1.1220 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 -1.5259 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 0.0695 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -0.5311 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -0.7275 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 1.7903 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 1.2912 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 2.3086 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 3.1794 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 1.8455 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 0.7341 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 3.2362 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 4.5875 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 3.8150 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 5.0533 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 2.0622 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 1.4901 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 1.4353 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7844 2.4080 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 0.7074 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6212 -0.2677 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 -1.1460 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 0.5255 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9694 -1.0746 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7840 0.3140 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -1.1787 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4586 -2.4586 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8715 -2.5007 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8616 -2.7089 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9745 0.0821 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0742 -0.4817 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4004 -0.2541 -3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7431 -1.8786 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8293 -2.7290 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9726 -2.0518 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1556 0.0198 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9453 -0.5130 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5959 -2.5272 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6746 -1.7009 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7980 0.2962 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7244 -1.2348 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8282 -0.0074 2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6355 0.5171 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1447 -2.4474 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4291 -1.4283 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5865 -0.9409 2.7788 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 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 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 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 43 44 1 0 44 45 1 0 44 46 1 0 16 10 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 1 7 59 1 0 8 60 1 0 9 61 1 0 10 62 1 1 13 63 1 0 13 64 1 0 14 65 1 6 15 66 1 0 16 67 1 6 17 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 26 80 1 0 26 81 1 0 27 82 1 6 28 83 1 0 29 84 1 0 29 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 45109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 46114 1 0 M END