HMDB0112754 RDKit 3D PS(22:1(13Z)/22:0) 158157 0 0 0 0 0 0 0 0999 V2000 -6.7176 -0.8397 6.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 0.3840 5.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 0.1943 4.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0526 -1.0442 4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 -1.1516 2.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -2.3663 2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -2.4201 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -3.6528 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 -3.8572 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -3.9078 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -3.7541 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -5.0424 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -4.5606 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 -5.7785 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -5.5379 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -4.5020 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -4.4955 2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -3.2415 3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -2.9424 4.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -1.7269 5.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -1.1711 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.6392 5.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 -1.3900 5.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 0.7220 5.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 1.3504 4.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 2.8582 4.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9663 3.6421 3.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 3.4374 4.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 4.4486 3.7435 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5825 5.1643 2.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 5.5685 4.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 3.6200 3.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 3.4062 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7717 2.6284 1.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5794 2.4949 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0800 3.1404 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9341 3.4162 0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4143 3.3353 3.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 3.0888 3.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 3.5456 4.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 3.7286 5.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 3.8333 3.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 2.6195 3.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 1.8851 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 0.7144 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -0.2294 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.1593 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 1.1071 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 1.3277 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 1.8345 -2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 3.0753 -2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 3.5795 -2.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 3.8767 -4.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 2.7283 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 3.1745 -6.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 1.8670 -7.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 2.1617 -8.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 0.9128 -9.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 0.1984 -9.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -1.0527 -10.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 -2.0567 -9.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 -2.5541 -8.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5105 -1.1422 5.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0040 -1.6824 6.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1969 -0.5862 7.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 1.2781 6.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 0.5424 6.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8049 0.2122 3.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 1.1008 4.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6526 -1.9330 4.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -1.0456 4.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 -0.2632 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9649 -1.0755 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 -2.2603 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 -3.3087 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -1.4874 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 -2.4701 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -3.5399 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -4.5621 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -3.9752 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -4.0739 -3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -3.0967 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -3.2863 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -5.7635 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -5.3786 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -3.9181 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -3.9960 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -6.3833 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 -6.4155 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -5.2952 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -6.5197 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -4.4575 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -3.4866 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -4.3835 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -5.3309 3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 -2.4055 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -3.4814 4.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -3.7753 5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -2.7854 4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -2.0762 5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 -0.9472 4.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -1.9504 6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -0.3731 6.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 0.9396 3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 1.1788 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 3.2000 5.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 4.7349 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 3.4622 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 6.2764 4.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4293 4.3542 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 2.7955 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 1.5684 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 1.8289 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3865 3.4082 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6901 4.2907 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 4.3324 4.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 4.6145 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 1.9347 4.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 2.9424 2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 2.6450 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 1.6766 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 1.1030 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 0.1136 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -0.7099 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -1.1501 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.6513 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -0.7964 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 2.0867 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 0.6463 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 0.3516 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 2.0824 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 2.0329 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 1.0691 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 3.0002 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 3.9047 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 4.5042 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 2.8038 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 4.4440 -4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 4.6885 -4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 1.9584 -4.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 2.1723 -4.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 3.8048 -6.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 3.6816 -6.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 1.4549 -7.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 1.1712 -6.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 2.9116 -9.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 2.6786 -8.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 0.2589 -9.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 1.2382 -10.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -0.0325 -8.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 0.8704 -9.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 -0.7149 -11.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -1.4809 -9.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.7416 -10.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 -2.9515 -10.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 -3.2548 -8.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -3.1115 -8.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -1.6866 -7.8772 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 2 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 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 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 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 21102 1 0 21103 1 0 25104 1 0 25105 1 0 26106 1 1 27107 1 0 27108 1 0 31109 1 0 33110 1 0 33111 1 0 34112 1 1 35113 1 0 35114 1 0 38115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 51134 1 0 51135 1 0 52136 1 0 52137 1 0 53138 1 0 53139 1 0 54140 1 0 54141 1 0 55142 1 0 55143 1 0 56144 1 0 56145 1 0 57146 1 0 57147 1 0 58148 1 0 58149 1 0 59150 1 0 59151 1 0 60152 1 0 60153 1 0 61154 1 0 61155 1 0 62156 1 0 62157 1 0 62158 1 0 M END