HMDB0263372 RDKit 3D PA(16:1(9Z)/20:3(8Z,11Z,14Z)-O(5,6)) 116116 0 0 0 0 0 0 0 0999 V2000 15.7122 0.7732 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6270 0.6533 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2774 1.1369 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3034 2.5992 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8717 2.9192 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9083 2.6897 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9455 1.8142 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7574 0.9542 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8899 -0.4631 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0064 -1.3699 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -1.2837 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 -0.0987 -2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 0.4989 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 0.2097 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -0.9243 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -0.9769 1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 -2.0945 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -2.5319 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -3.7979 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -3.6817 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -2.7119 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -2.4637 2.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -2.0210 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -1.1125 1.0118 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6472 -1.3881 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.4954 0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -0.5258 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 -1.3905 2.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 0.4006 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 -0.3581 2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 -0.7819 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2237 -1.5570 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4555 -1.9245 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6309 -2.7209 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9856 -2.1755 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2631 -1.9715 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6132 -0.8331 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7821 0.4275 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2168 0.9706 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2607 2.2738 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6457 2.8706 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7139 1.9616 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0474 2.6811 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 0.2528 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 0.1423 -0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 1.5846 -1.4674 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1547 2.2428 -2.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 1.2826 -2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 2.6337 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3538 0.3607 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5927 0.2003 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9574 1.8309 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9261 1.2284 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4701 -0.3964 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5532 0.9502 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9239 0.5364 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5879 3.2617 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0281 2.7531 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6568 2.5801 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9471 4.0748 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0448 3.3327 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2543 1.7000 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5846 1.1821 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8534 1.2978 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 -0.7382 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3615 -2.4060 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8300 -1.9540 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9318 -1.9125 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 0.3374 -3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 1.4188 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 0.2469 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2773 1.1425 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -0.7752 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 -2.9677 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -1.7587 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.7791 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -4.1336 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -4.5913 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -4.6892 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -3.4804 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.0144 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -2.4174 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -1.1371 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 1.3134 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 0.6212 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 0.2452 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6042 -1.2671 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0420 0.1178 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -1.4587 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9194 -0.8627 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 -2.4620 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5152 -2.4617 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4843 -0.9731 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5343 -2.9093 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4943 -3.7459 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0918 -1.2611 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7913 -2.9034 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1610 -2.8910 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7941 -0.8185 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6061 0.4222 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1555 1.2364 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9109 0.2325 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4133 1.1114 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9264 2.1518 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5620 3.0043 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7979 3.0699 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6337 3.8292 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7749 1.0197 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5167 1.7301 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4043 2.4200 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7579 2.2431 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9460 3.7747 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 0.4977 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.0250 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 0.9261 -3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 3.4763 -0.2484 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 2 0 10 11 1 0 11 12 1 0 12 13 2 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 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 2 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 24 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 17 15 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 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 48115 1 0 49116 1 0 M END