HMDB0115085 RDKit 3D PA(20:0/22:4(7Z,10Z,13Z,16Z)) 135134 0 0 0 0 0 0 0 0999 V2000 -17.4842 1.0512 -3.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4125 -0.4513 -3.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3397 -0.8371 -2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6078 -0.2084 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4457 -0.6889 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5472 -0.1865 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7344 0.5727 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4781 1.1735 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0436 0.9546 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0055 0.3671 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9297 -0.2796 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9500 -0.3844 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0758 0.1548 2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9114 0.9621 2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5074 1.3713 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3558 1.0430 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 0.2178 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 1.0019 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 0.1082 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 -1.1106 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -0.7285 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 0.1265 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 1.3203 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -0.3243 0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 0.4508 0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6513 0.2012 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -0.9947 -0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -1.7701 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 -1.3745 1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -3.0604 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 -3.0028 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -1.9905 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -1.9074 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4867 -1.4475 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -0.0563 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 1.1129 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9601 1.6092 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 0.9730 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6277 -0.3201 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1885 -0.5533 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 0.2611 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5853 0.3159 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2763 -1.0219 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6215 -0.9281 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5750 -0.0355 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8890 -0.0213 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8137 0.8819 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9592 0.2744 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 0.8490 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -0.1380 2.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 0.6090 4.2719 P 0 0 0 0 0 5 0 0 0 0 0 0 2.3222 -0.0948 4.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.4449 5.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 2.2658 4.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9594 1.2514 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4512 1.5019 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0793 1.5485 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3846 -0.7963 -3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1655 -0.9094 -4.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3734 -0.4936 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3929 -1.9459 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5320 -0.5612 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6014 0.8733 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5163 -0.7292 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7208 -1.8305 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4795 -0.5182 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0508 0.8219 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7094 1.0863 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6406 2.3513 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7303 1.4063 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9103 0.3463 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0408 -1.4127 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9210 -0.0891 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7839 -1.0068 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2676 -0.0515 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0762 1.9198 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 0.5415 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1773 2.0179 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1527 1.4208 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 -0.3528 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -0.5667 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 1.4831 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 1.8440 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 0.6627 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -0.2709 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -1.7448 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -1.6769 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -0.2456 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 -1.6629 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 1.4900 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 0.9805 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 0.5306 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -3.5184 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -3.7922 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -2.7977 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -4.0429 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -2.1250 -3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -0.9820 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7643 -1.3806 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -2.9738 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -2.0705 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5220 -1.7043 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 0.0813 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 -0.0019 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 1.9829 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1733 1.0753 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3516 2.0570 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8130 2.6447 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6327 0.8786 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 1.7481 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4785 -0.4457 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9973 -1.1594 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5026 -1.6424 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3358 -0.5298 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9146 1.3304 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4806 -0.0104 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2518 0.9078 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 0.9005 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6285 -1.6160 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4255 -1.5250 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0285 -1.9642 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5093 -0.6300 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1401 0.9596 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7774 -0.4804 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7046 0.3685 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2859 -1.0348 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3777 1.8823 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7824 0.9063 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8442 -0.8152 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1227 0.6540 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9392 0.5106 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 1.6362 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 1.4142 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 -0.4862 5.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 2.6856 4.9674 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 25 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 6 26 91 1 0 26 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 53134 1 0 54135 1 0 M END