HMDB0267162 RDKit 3D PA(18:1(12Z)-2OH(9,10)/a-21:0) 134133 0 0 0 0 0 0 0 0999 V2000 -18.2527 1.8610 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5803 2.5803 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2348 3.0936 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0959 2.2384 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9089 1.0902 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6095 -0.1257 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9473 -1.2600 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5119 -1.3880 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0421 -1.8145 0.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6097 -3.0359 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5638 -1.9215 0.6826 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2171 -2.2340 1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8374 -0.6139 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3580 -0.9241 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5107 0.2974 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0500 0.0401 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -1.0670 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0126 -1.2826 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -1.6547 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.8356 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -2.9211 2.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 -0.8555 1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -0.9102 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 0.4169 0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6654 0.4173 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.6739 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -0.9128 -2.7208 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0081 -1.9225 -3.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -1.6666 -3.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 0.4819 -3.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 0.5600 1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 1.6626 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 2.4420 2.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 1.9658 2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 1.0467 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -0.3872 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 -1.2989 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 -0.9110 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.7676 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 -1.7525 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5828 -0.3560 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 0.2093 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1063 1.5866 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2775 2.3470 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 1.8926 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0700 0.5508 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5908 0.4994 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1436 -0.8206 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5181 -1.1858 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6884 -0.4627 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7616 -0.3796 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2732 0.6754 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4899 1.9019 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6204 1.6592 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0464 2.5683 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7034 0.9366 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5498 1.8617 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2816 3.3768 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0351 3.8771 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2848 3.8236 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1887 2.9832 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7056 1.8692 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8064 0.9686 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2175 1.4484 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6763 -0.2006 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5256 -2.1677 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8967 -0.6314 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2997 -2.3230 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3885 -1.0987 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1357 -3.3356 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2116 -2.7411 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6815 -1.6236 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0981 0.1692 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9971 -0.3326 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2417 -1.2954 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0632 -1.6908 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8144 1.0889 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7117 0.6962 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5025 0.9896 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9348 -0.1771 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5759 -0.7167 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 -2.0031 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 -0.3075 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -2.0191 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -1.0192 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -2.6747 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -1.7768 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.9378 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 1.2153 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 1.3221 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.2646 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -2.3944 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 0.2097 -4.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 3.0335 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 1.9180 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 1.4382 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 1.0323 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -0.4384 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -0.8352 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -2.3211 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.2765 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 -1.0649 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 0.1696 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0084 -2.8253 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.4760 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 -2.1408 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1992 -2.3756 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 0.3597 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 -0.4345 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 0.3343 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6836 -0.4730 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 2.2461 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 1.5159 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1377 3.4639 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2438 2.3692 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7676 1.9824 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3398 2.7026 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 0.2705 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6543 -0.2323 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5805 0.8311 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0020 1.3104 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4751 -1.5797 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8662 -1.0381 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6638 -2.2898 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6070 -1.2449 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5557 -1.2836 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9266 0.1742 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7467 -1.4036 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7250 0.0681 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 0.2830 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1946 1.0127 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0518 2.3707 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1672 2.7271 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7748 1.7431 -2.0155 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 1 0 9 11 1 0 11 12 1 0 11 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 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 1 10 70 1 0 11 71 1 6 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 23 87 1 0 23 88 1 0 24 89 1 1 25 90 1 0 25 91 1 0 29 92 1 0 30 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 51127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 53132 1 0 53133 1 0 53134 1 0 M END