HMDB0267682 RDKit 3D PA(18:1(9Z)-O(12,13)/i-15:0) 113113 0 0 0 0 0 0 0 0999 V2000 12.4734 -4.0537 2.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5111 -3.3622 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1183 -3.5851 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7999 -3.0621 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5409 -1.6016 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6449 -0.8182 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7553 -1.2480 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5427 0.0962 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3497 0.4086 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5791 1.1026 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 2.3201 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3007 3.1262 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 3.5053 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 2.2857 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 2.6466 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 3.3541 -2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 3.8410 -2.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 2.8889 -3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 2.2532 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 2.5283 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.2765 -2.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 0.6498 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 1.4572 -0.7502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8701 2.8662 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 3.4364 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 5.0536 0.3124 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.3529 5.3036 1.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 6.0169 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 5.4715 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 0.7433 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.4375 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 0.8278 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 -0.3033 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 -0.2783 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 -0.9125 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4095 -0.7184 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1408 -1.2886 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1294 -2.7413 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5962 -3.6907 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9852 -3.6230 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3603 -2.4147 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7681 -2.4109 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8926 -2.4121 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1084 -1.2463 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3718 -1.4730 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9971 -0.9679 1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7797 -4.6305 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9841 -3.3471 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0283 -4.8115 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4993 -3.9108 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6362 -2.3216 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2141 -4.6916 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8815 -3.1473 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9534 -3.6189 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6480 -3.4452 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1692 -1.1654 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4808 -1.4451 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6732 -0.4584 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8474 0.8340 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5136 0.8288 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9315 -0.6217 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1553 0.6506 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2987 2.7685 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 2.6730 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8717 4.1020 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 4.2096 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4885 4.1410 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 1.7635 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 1.5744 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 3.2471 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.6593 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 2.6170 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 4.1543 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 4.3680 -3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 4.6585 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 3.3762 -3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 2.0332 -3.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 0.1871 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -0.2606 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 1.5490 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 3.4262 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 3.0780 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 5.5493 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 5.7699 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 0.2572 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 -1.3328 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6836 -0.7021 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 0.7988 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 -0.6251 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 -2.0221 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5586 0.4128 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8828 -0.9521 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1223 -0.7706 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5757 -0.8682 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7807 -2.9205 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1074 -3.0542 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8471 -3.8421 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5399 -4.7270 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0863 -4.4964 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7081 -3.8952 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7276 -2.4671 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1697 -1.4922 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8846 -3.2159 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8432 -1.4641 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9485 -3.3918 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8414 -2.4834 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3690 -0.3208 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8069 -0.4952 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1438 -2.0124 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1238 -2.0258 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4683 -0.5540 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4021 -0.1136 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4018 -1.8509 1.7345 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 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 8 6 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 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 22 78 1 0 22 79 1 0 23 80 1 6 24 81 1 0 24 82 1 0 28 83 1 0 29 84 1 0 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 0 35 90 1 0 36 91 1 0 36 92 1 0 37 93 1 0 37 94 1 0 38 95 1 0 38 96 1 0 39 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 41101 1 0 41102 1 0 42103 1 0 42104 1 0 43105 1 0 43106 1 0 44107 1 0 45108 1 0 45109 1 0 45110 1 0 46111 1 0 46112 1 0 46113 1 0 M END