HMDB0263138 RDKit 3D PA(14:1(9Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)) 112111 0 0 0 0 0 0 0 0999 V2000 14.6050 3.6450 2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6032 2.6733 3.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9019 1.3257 2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1765 0.5067 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.7088 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1540 1.9636 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0331 2.1618 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 1.1117 3.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0053 2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 2.1944 2.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 0.6416 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 -0.0429 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7838 -0.3566 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -1.0091 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -1.5148 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -2.9974 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 -3.5764 -2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -2.9082 -3.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -3.3185 -3.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 -2.4782 -3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -1.0431 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.7408 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.0730 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -1.3447 -3.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.1069 -1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 -1.4211 -1.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4580 -0.3326 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 -0.6786 -1.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2261 -0.6939 -2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 -0.3585 -3.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 -1.0345 -2.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -0.3005 -2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7341 1.1765 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 1.9046 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 1.6576 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3898 2.1881 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8112 1.9450 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8303 0.5072 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8532 -0.1832 2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2062 0.1306 2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8145 1.4544 2.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4053 2.2735 3.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0752 3.6072 3.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 -2.7421 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -2.9365 -0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -4.3382 -0.0814 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.3119 -4.3278 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -5.7507 -0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -4.4304 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5896 3.4746 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2403 4.6569 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5896 3.5020 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8918 2.7586 4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6152 3.0590 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9356 0.9676 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6504 -0.5123 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8886 0.4547 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1695 -0.1440 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 2.8587 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 3.2102 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7405 0.1491 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9972 1.5005 4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 0.1808 2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 2.2744 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1776 0.9299 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 -0.3175 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 -0.0125 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 -1.2066 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9759 -1.0334 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 -1.2835 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 -3.5835 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -4.6940 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -3.3387 -4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -1.8323 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -4.3917 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -2.9567 -3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -0.4771 -4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -0.6574 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -1.3786 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 0.3380 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -1.5937 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 0.6328 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -0.3037 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7472 -2.1400 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5244 -0.9164 -4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0485 -0.6129 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5856 -0.7261 -3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7439 1.6214 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3653 1.3707 -3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 1.6937 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9531 3.0034 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 2.2852 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 0.6182 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1012 1.6998 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3619 3.2913 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8999 2.3474 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6142 2.5730 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8232 -0.0382 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5592 -1.3090 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9313 -0.4824 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4602 -0.3940 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8321 2.0516 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9516 1.3138 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8366 1.6976 4.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3434 2.2455 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3831 4.4227 3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9261 3.5457 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4352 3.8751 4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 -3.5239 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -2.6797 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 -5.5285 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -4.2791 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 26 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 17 72 1 0 18 73 1 0 18 74 1 0 19 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 26 81 1 6 27 82 1 0 27 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 48111 1 0 49112 1 0 M END