HMDB0266854 RDKit 3D PA(18:1(9Z)-O(12,13)/a-13:0) 107107 0 0 0 0 0 0 0 0999 V2000 13.3971 -2.2567 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0961 -1.6041 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6025 -0.2137 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3216 0.1077 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2873 -0.2173 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9458 0.1996 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6843 1.5779 0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0365 1.1370 1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9105 1.1393 2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -0.1720 3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 -0.9108 3.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 -0.5100 2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.5137 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -1.1183 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 0.2024 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 0.5219 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -0.4968 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -0.0870 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 0.0142 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.0042 -1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 1.2352 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 1.4285 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 1.1416 -0.5266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8923 2.2072 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 1.9358 -2.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 3.0417 -3.3970 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.9476 3.4915 -3.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 4.3384 -3.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 2.2565 -4.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 1.3451 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 0.3867 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 -0.6711 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 0.5505 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 -0.6014 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9659 -0.4404 2.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 0.7945 2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4162 0.9445 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4242 -0.1664 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5164 -0.1986 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5924 -1.1659 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6557 -1.2994 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4921 -2.5534 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5878 -1.3386 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0941 -0.1385 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6205 -1.5650 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3788 -2.8328 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6824 -3.0627 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0478 -1.5990 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4181 -2.2718 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4206 0.4719 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4837 0.0818 -3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4927 -0.4762 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 1.1806 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0841 0.2283 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3159 -1.3305 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0893 -0.4824 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0543 1.4754 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0178 1.5967 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2752 1.8641 3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 -0.5581 3.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6719 -1.8692 3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 -0.6293 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 0.5269 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -2.4791 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 -1.6479 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -1.8869 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 -1.1358 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 0.1653 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 1.0578 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 1.5095 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 0.5360 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -1.5007 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.5547 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.9081 -3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 0.8769 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 2.4673 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 0.7037 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 0.1496 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 2.1687 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 3.1706 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 4.2265 -3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 1.2863 -4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 1.5095 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 0.7216 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 -0.7750 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 -1.5026 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5303 -0.3944 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 -1.3740 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0484 1.6638 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 0.9174 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0042 1.8860 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6706 1.0406 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7754 0.0736 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9188 -1.1615 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9629 0.8396 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9736 -0.3283 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0970 -2.2149 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1339 -1.1141 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4805 -0.4791 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4596 -2.5980 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4976 -2.4760 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9243 -3.4068 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6160 -1.5630 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9862 -2.2074 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1871 -0.3406 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8485 0.2291 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9653 0.7322 -1.0428 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 2 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 23 30 1 0 30 31 1 0 31 32 2 0 31 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 41 43 1 0 43 44 1 0 8 6 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 22 76 1 0 22 77 1 0 23 78 1 6 24 79 1 0 24 80 1 0 28 81 1 0 29 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 42100 1 0 42101 1 0 42102 1 0 43103 1 0 43104 1 0 44105 1 0 44106 1 0 44107 1 0 M END