HMDB0115084 RDKit 3D PA(20:0/22:2(13Z,16Z)) 139138 0 0 0 0 0 0 0 0999 V2000 18.6820 -0.3143 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3848 -0.7830 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2015 -0.4846 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3658 -1.1612 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1827 -0.8782 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0954 0.5621 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1123 1.3480 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8937 0.8030 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7494 1.5051 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7149 2.2333 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5670 2.4271 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2591 1.9568 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1798 0.5327 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4018 -0.4733 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -0.3899 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -0.5827 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -0.5062 -1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -0.5621 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -1.6676 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -1.8316 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -3.0057 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -2.7362 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -3.6996 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -1.4472 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -1.1542 -0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0223 -0.3475 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 0.0584 -1.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 0.8623 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 1.4252 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 1.0944 -2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 0.8039 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 -0.6305 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -0.8679 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 -0.0512 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1441 -0.4432 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6898 0.3231 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1239 -0.1000 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9410 0.1840 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9464 1.6102 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5592 2.0479 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9133 1.8986 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6018 0.6842 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8863 -0.4417 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7321 -0.0795 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9493 -1.3257 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7785 -1.1003 2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1433 -0.5876 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9728 -0.3721 2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.4504 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 0.7235 1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 1.5188 2.7380 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8203 0.5495 3.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 2.5046 2.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 2.5571 3.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5802 0.6906 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0775 -1.0784 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4059 -0.2024 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2350 -0.2362 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4317 -1.8626 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0077 0.5737 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2999 -0.9469 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5456 -2.2442 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2580 -0.7176 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2939 -1.4394 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 -1.2986 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9705 1.0465 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1489 2.4091 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9758 -0.2742 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0409 0.8572 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5678 1.4214 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7261 2.7088 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7398 2.0750 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 3.5794 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4388 2.1951 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 2.5795 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1563 0.3705 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8946 0.2858 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4590 -0.6039 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1496 -1.4808 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 -1.2148 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 0.5797 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 -1.6645 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 0.0728 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 0.5092 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -1.2052 -2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 0.4340 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -0.3831 -3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -2.6451 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -1.4622 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -1.8701 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -0.9362 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -3.9191 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -3.0888 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -2.1145 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.0031 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 0.5323 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 2.2134 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 0.5842 -3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 1.0831 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 1.5018 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -1.2468 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.9111 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3334 -1.9503 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 -0.7677 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 -0.2669 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6858 1.0252 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1376 -1.5292 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7192 -0.2914 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5200 1.3985 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1439 -0.0632 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6169 0.3478 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1368 -1.1999 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9921 -0.0576 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7209 -0.5004 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8838 2.0514 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4550 2.1903 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2405 3.1860 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8945 1.6539 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5934 2.5522 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9868 2.5923 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5603 1.0064 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0097 0.2366 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6161 -1.1188 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0581 -1.1077 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7267 0.3068 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2767 0.6667 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4122 -2.1323 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9619 -1.7512 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8464 -2.0495 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2350 -0.3324 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0083 0.4219 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6072 -1.3003 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3181 -0.0560 3.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4811 -1.3048 3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7138 0.4338 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 -0.3870 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -1.1566 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 3.1919 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 2.1051 3.4890 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 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 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 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 25 94 1 6 26 95 1 0 26 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 53138 1 0 54139 1 0 M END