HMDB0271662 RDKit 3D PG(i-17:0/PGD1) 136136 0 0 0 0 0 0 0 0999 V2000 -14.0144 1.9553 -2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3038 0.6432 -2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2318 0.7111 -3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5117 -0.6143 -3.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8486 -1.0095 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8265 0.0341 -1.9308 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8786 0.1128 -2.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3122 -0.1616 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5332 0.6826 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9754 0.5919 1.4172 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3626 -0.5668 2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4473 -1.1118 2.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1875 -1.0015 3.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 0.1751 2.9113 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5415 1.1060 3.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 0.5834 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9580 1.9453 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 2.1530 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 1.3356 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 1.6170 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 0.8807 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 1.1008 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 0.8120 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 1.6860 -0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -0.5138 -0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -0.7733 0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3907 -1.6656 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -1.8039 1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -0.7326 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 0.4039 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -0.8331 3.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 0.0753 3.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 -0.1606 2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -0.0877 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 -0.4144 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 -0.3942 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 0.8801 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6689 2.0926 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1365 2.1181 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9183 1.2230 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4373 1.2617 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0020 2.6129 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4528 2.8086 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0502 2.4868 -2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9458 1.0603 -2.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5346 2.9056 -2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -1.6589 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 -0.9908 1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -2.0011 2.7927 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8870 -2.3787 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -1.1709 4.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -3.4016 3.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -4.4809 2.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -5.7943 2.7977 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4569 -6.7967 2.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 -5.8117 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 -5.5477 0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7042 2.4770 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8249 2.5860 -3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1118 1.7226 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8330 0.4021 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0006 -0.1788 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8074 0.8444 -4.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5923 1.5844 -3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2631 -1.3639 -3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7799 -0.5266 -4.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5769 -1.1830 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2630 -1.9429 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3119 1.0620 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3877 0.9741 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5959 -1.0661 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2579 1.5872 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2568 1.5609 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7447 -1.9374 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4986 -1.1043 4.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 -0.2034 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0831 1.8577 3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 -0.2137 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 2.7043 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 2.1667 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 3.2277 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 2.1002 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 1.5080 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 0.2377 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 2.7340 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 1.3115 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.0870 -3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -0.2269 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 2.1477 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 0.4367 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 0.1115 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -1.1299 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -2.6429 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -1.9109 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.6237 3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 0.0338 4.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 1.1407 3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 -1.1184 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5738 0.6836 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 0.8902 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -0.8939 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 -1.4632 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 0.2108 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 -1.0195 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 -1.0666 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 0.6651 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 1.0974 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 2.4720 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 2.9593 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3334 1.8491 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 3.1738 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8205 1.5362 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6569 0.1831 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4640 0.9680 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8852 0.4808 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4787 3.3360 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7397 2.9873 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9905 2.1642 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7028 3.8810 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5663 3.1380 -3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9761 0.7137 -3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2316 0.8821 -3.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7143 0.4269 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0485 2.3367 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6268 3.9960 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9726 2.6140 -3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.8361 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -2.6586 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 -0.7051 4.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 -4.5250 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -4.3389 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -6.0429 3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 -7.2409 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -6.8634 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -5.1094 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.2914 0.0617 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 28 29 1 0 29 30 2 0 29 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 43 44 1 0 44 45 1 0 44 46 1 0 26 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 16 10 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 1 7 70 1 0 8 71 1 0 9 72 1 0 10 73 1 1 13 74 1 0 13 75 1 0 14 76 1 6 15 77 1 0 16 78 1 6 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 26 91 1 1 27 92 1 0 27 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 51129 1 0 53130 1 0 53131 1 0 54132 1 1 55133 1 0 56134 1 0 56135 1 0 57136 1 0 M END