HMDB0262948 RDKit 3D PA(13:0/20:3(6,8,11)-OH(5)) 111110 0 0 0 0 0 0 0 0999 V2000 18.0279 0.2794 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7640 0.3225 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5789 0.0077 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3369 0.0451 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1503 -0.2737 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8582 -0.2757 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5502 1.0523 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2801 1.0088 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0956 0.8109 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 0.7946 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 0.5689 2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 0.3537 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 1.0885 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 0.7400 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.4441 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 1.1126 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 1.5617 -1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -0.3329 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -1.2995 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 -1.1916 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 -1.5849 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -2.0903 -2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -1.4584 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 -1.8745 -1.9403 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0519 -0.7576 -2.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -0.2191 -1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 0.7981 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 1.2028 -2.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 1.4189 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 0.4472 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5123 0.1949 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6389 -0.7651 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7501 -0.3874 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4756 0.8567 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6171 1.1733 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6075 0.0526 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7136 0.4363 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4697 1.6641 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5648 1.9611 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0006 2.2042 2.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -2.9624 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -2.4064 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 -3.5181 0.3247 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.8747 -2.8846 1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 -4.7027 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 -4.2804 -0.8853 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7436 -0.4745 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8179 0.0378 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5085 1.2896 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8048 -0.3935 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5973 1.3721 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6484 -1.0126 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4427 0.7747 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3992 -0.8038 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2070 1.0240 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1623 0.5314 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3456 -1.2741 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0439 -0.7357 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0964 -0.9920 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3669 1.3285 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4433 1.8069 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1112 1.9889 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3358 0.2005 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 0.6702 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9451 0.9696 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9192 -0.2658 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 1.4536 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -0.5066 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 1.9173 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -0.0874 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 2.2877 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 1.6887 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 2.4422 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -0.5147 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -0.5197 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -1.1344 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -2.3508 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -1.8835 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -0.1835 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -2.2867 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 0.0198 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 -1.0775 -3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 1.6649 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0414 2.3638 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4122 0.8010 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 -0.4884 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8051 1.1451 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 -0.2710 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2063 -1.7661 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0622 -0.9318 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4495 -0.3111 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4947 -1.2364 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8300 0.8421 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7892 1.7534 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2033 1.4512 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1067 2.0845 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1343 -0.8542 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0616 -0.1515 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4016 -0.4185 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2774 0.6529 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9346 1.5110 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8210 2.5680 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2118 1.0363 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2246 2.8009 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2192 2.9825 2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8328 2.6178 3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6140 1.2805 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -3.8186 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 -3.3216 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 -4.3582 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -5.2709 -0.7978 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 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 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 24 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 13 69 1 0 14 70 1 0 15 71 1 0 16 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 24 80 1 6 25 81 1 0 25 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 45110 1 0 46111 1 0 M END