HMDB0115080 RDKit 3D PA(20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 127126 0 0 0 0 0 0 0 0999 V2000 15.8762 -0.2919 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1054 1.0401 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6831 1.4132 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4323 1.5741 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2594 1.4130 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5024 2.6852 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 2.7820 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 1.6691 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 1.4859 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 0.4108 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -0.8210 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2826 -1.2558 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0479 -2.3990 -2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1829 -3.4523 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 -3.7020 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 -3.5658 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 -3.1479 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 -4.2673 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -3.9880 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -2.8893 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -2.7310 1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -1.9909 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -0.9459 -0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9887 -1.0340 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 0.0032 -2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 0.1942 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 -0.6383 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 1.3258 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 1.4057 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 1.5902 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 1.7853 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 0.8162 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 0.4599 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 1.6318 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3379 2.3734 1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3681 1.5461 2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4125 1.0345 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0893 2.1737 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1673 1.7117 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6948 0.8101 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8251 0.4346 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9694 -0.2623 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6311 -1.5623 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8946 -2.1312 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6619 -3.4448 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6676 -3.3989 1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 0.4360 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 0.6195 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 2.1835 0.7645 P 0 0 0 0 0 5 0 0 0 0 0 0 4.1287 2.5807 2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 2.2034 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 3.2143 0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1716 -0.4742 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7629 -0.1177 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2342 -1.1133 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3425 0.9871 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9158 1.7901 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4398 1.5726 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2149 1.8607 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 0.5353 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6252 1.2140 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9943 3.5927 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 3.7476 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9689 0.7964 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 2.1156 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6498 2.3810 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0459 0.4018 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1366 -1.6486 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 -0.6471 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9583 -0.5659 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5150 -2.6242 -3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 -3.2716 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8147 -4.4042 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -4.0247 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.7775 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -2.2548 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -2.9005 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -4.4793 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 -5.2281 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -3.6964 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 -4.9136 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -1.0284 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -0.9553 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -2.0310 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 1.1930 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 2.2850 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 0.4607 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 2.2951 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 0.8235 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 2.5477 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 2.8651 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.8857 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 1.1646 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -0.1145 2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -0.1681 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 -0.1988 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9980 2.3002 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3717 1.2116 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 2.7075 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8277 3.2678 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8686 0.6805 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9172 2.1484 3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1801 0.4960 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9951 0.3231 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4095 2.8160 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6249 2.8006 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9840 1.1618 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6465 2.6459 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1024 -0.0458 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9833 1.4243 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4469 -0.1851 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1966 1.3701 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5464 0.4172 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7159 -0.4851 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2750 -2.3176 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8681 -1.5046 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1870 -1.4077 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7083 -2.2558 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3492 -4.2577 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6655 -3.7395 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0923 -3.9101 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4187 -2.3326 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7274 -3.9685 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 0.5117 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.1961 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 3.1089 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 3.3974 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 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 23 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 23 82 1 1 24 83 1 0 24 84 1 0 28 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 51126 1 0 52127 1 0 M END