HMDB0114865 RDKit 3D PA(16:1(9Z)/22:1(13Z)) 127126 0 0 0 0 0 0 0 0999 V2000 14.3601 2.7351 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4911 2.2517 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4389 1.2054 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6391 0.0634 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6962 -1.0677 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2635 -0.6340 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0396 -0.1180 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1714 -0.6849 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3416 -1.8569 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8453 -1.5362 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 -0.4306 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -0.0377 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8913 1.0502 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 0.6767 -2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -0.4924 -2.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 -0.1085 -2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 0.5238 -3.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -0.4530 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -0.1097 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -0.6057 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5032 -2.1106 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.3486 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -3.9901 0.3567 P 0 0 0 0 0 5 0 0 0 0 0 0 4.6579 -4.1496 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -4.5752 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -4.8720 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -0.2275 0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 0.5440 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 0.9619 2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 0.9511 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 0.5767 2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -0.8775 3.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 -1.8020 2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 -1.8144 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -0.7924 2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 -0.2308 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 0.4311 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 1.0507 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8082 2.2593 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8957 2.3145 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4816 3.7098 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7014 3.9096 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7118 2.8492 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1761 3.1193 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1603 2.1880 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7994 0.7983 -2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2303 -0.0782 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0414 -1.4912 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3450 -2.0628 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3565 -2.1507 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9819 2.1287 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3226 2.8421 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8143 3.7656 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4738 1.7191 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4010 3.0679 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6460 0.8887 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 1.6320 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7164 -0.2918 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5425 0.4885 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8595 -1.5389 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8913 -1.8264 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5521 -1.4195 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0861 0.1942 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6245 0.7720 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -0.2059 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5853 -2.4450 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4974 -2.5673 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5186 -1.2868 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.4406 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 -0.8192 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1662 0.4757 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 -0.9292 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 0.3549 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 1.5153 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.8817 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 1.5535 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 0.5197 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -0.5930 -3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -1.4487 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 0.9921 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -0.4689 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -0.1326 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -2.6761 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -2.4723 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -3.9361 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 -5.8384 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 2.0381 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 0.3718 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 1.0800 3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 1.0693 3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -1.2105 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -1.1070 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.7497 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -2.8542 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 -2.2062 4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -2.7619 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 0.1108 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -1.2207 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9863 0.3391 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 -1.1592 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 -0.3666 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 1.2694 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 1.2841 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6996 0.2384 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 3.1314 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 2.6699 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4734 2.3159 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5846 1.5154 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7924 4.5620 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0676 4.9495 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4316 1.8636 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6344 3.1402 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6421 4.1567 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 3.2574 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0405 2.1794 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6378 2.7009 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7770 0.2940 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1942 0.7701 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1582 0.2123 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8160 -0.0698 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4015 -1.3560 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5697 -2.1365 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8227 -1.5836 -3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1259 -3.1548 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2108 -2.7396 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9251 -2.6221 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6656 -1.1368 -0.7762 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 2 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 23 26 1 0 20 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 2 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 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 19 80 1 0 19 81 1 0 20 82 1 1 21 83 1 0 21 84 1 0 25 85 1 0 26 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 50127 1 0 M END