HMDB0115631 RDKit 3D PA(20:0/a-17:0) 128127 0 0 0 0 0 0 0 0999 V2000 -16.4744 0.3871 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2416 -0.5568 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0136 -0.7507 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9922 -1.6553 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5521 -1.5099 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1877 -1.6975 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6574 -1.5489 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8574 -2.5252 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4037 -2.4574 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 -1.2786 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9165 0.0407 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8464 0.1051 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4022 -0.1932 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -0.1582 3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -0.3597 3.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 0.6283 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 0.8993 2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 -0.2562 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 0.3051 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 1.4867 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 2.6617 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 1.2602 0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 2.3070 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 2.9263 0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7698 3.5271 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 2.6223 -1.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 3.4837 -3.2110 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.6337 2.6269 -4.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 4.8741 -3.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 3.8446 -2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 1.9953 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 2.2580 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 3.3208 0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 1.3649 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 0.4298 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 1.1872 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 2.0128 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 1.2140 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4756 0.2181 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6783 -0.6250 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8143 -1.5824 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7807 -1.1735 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7953 -0.1292 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2137 -0.5089 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6648 -1.7227 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1161 -2.0481 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9734 -0.8793 -1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4147 -2.3570 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8937 -2.6737 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1920 1.3703 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6184 0.4475 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3130 -0.0459 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4523 0.0597 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4632 -1.4453 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0210 -1.0986 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9481 0.2854 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2659 -2.7303 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0702 -1.7240 -3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1748 -0.4990 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9956 -2.2978 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6073 -0.9849 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3789 -2.7577 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3627 -0.5292 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5644 -1.8242 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0711 -2.5175 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1828 -3.5549 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2109 -2.7870 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9523 -3.3366 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -1.1447 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4999 -1.5001 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9625 0.6765 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6897 0.6625 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0113 1.1745 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5610 -0.5045 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 0.4858 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 -1.2280 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7005 0.8102 3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9459 -1.0010 3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -1.4263 3.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -0.3194 4.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 0.4719 4.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 1.6293 3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 1.5957 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 1.5266 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -0.5803 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 -1.0725 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 0.6803 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -0.4645 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 1.9498 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 3.0730 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 3.7746 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 4.0410 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 4.3567 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 4.8316 -4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 4.0822 -3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 0.7412 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 1.9150 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -0.1042 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 -0.2936 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 1.8187 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 0.4695 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 2.4494 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7957 2.8577 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.9666 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 0.8545 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -0.4391 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6266 0.7690 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5586 0.0990 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7299 -1.2554 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 -2.3039 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9487 -2.3306 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7966 -0.8899 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0077 -2.1214 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 0.8224 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6622 0.0762 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.5816 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8395 0.3567 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0954 -2.6099 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5535 -1.6494 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3993 -2.9703 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8843 -0.1042 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0387 -1.1916 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5908 -0.4216 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2482 -1.4271 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8440 -3.1894 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2993 -3.2129 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4394 -1.6911 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0805 -3.1980 1.0200 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 1 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 46 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 23 89 1 0 23 90 1 0 24 91 1 1 25 92 1 0 25 93 1 0 29 94 1 0 30 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 47121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 49128 1 0 M END