HMDB0262901 RDKit 3D PA(18:2(10E,12Z)+=O(9)/13:0) 105104 0 0 0 0 0 0 0 0999 V2000 15.5466 -1.4631 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0444 -1.3164 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9082 -0.2857 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5993 0.0817 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7160 -0.8545 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1950 -2.0300 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8920 -2.1827 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 -1.2642 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5732 -1.5329 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 -0.6227 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -0.9548 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 0.6527 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.4666 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 1.8532 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 2.6885 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 1.9424 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 2.8147 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 3.2087 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 2.0886 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 2.4216 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 0.7605 0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -0.3292 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -0.4834 -0.5917 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9592 -1.8040 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -2.0098 -0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -3.4598 -1.5541 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.5230 -3.1221 -2.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 -4.4708 -1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 -4.2769 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 0.5792 -1.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 1.2595 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 0.8594 0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 2.3569 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 2.9774 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 2.0197 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7168 1.4777 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 0.4803 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5706 -0.0414 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6005 -1.0511 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5437 -0.4757 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5803 -1.4050 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5099 -1.9954 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3431 -1.0293 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2347 -0.1606 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0236 -0.4842 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6087 -2.0576 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9873 -2.0569 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5693 -0.9936 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7021 -2.3211 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6758 -0.4600 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3464 0.6701 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7429 1.0229 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0086 0.5158 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3507 -1.2406 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8857 -0.2855 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8498 -2.8554 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5680 -3.1119 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0598 -0.3345 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3610 -2.4598 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 0.5094 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4749 1.2166 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 0.8713 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 2.4000 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 2.5490 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 1.0091 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 3.5924 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 2.9330 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 1.6196 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 1.0214 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 3.6825 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 2.1876 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 3.8274 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 3.9136 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.2387 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -0.2842 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -0.6241 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -1.7845 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -2.5987 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -4.8243 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 -3.9410 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 3.1220 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 2.0316 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 3.8921 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 3.3282 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 2.6063 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3982 1.2260 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2238 2.3341 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 0.9066 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3233 0.9758 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1945 -0.3551 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8886 -0.6001 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0487 0.8052 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2115 -1.2874 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0524 -1.9376 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9284 -0.1474 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9946 0.4682 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1541 -0.9107 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0547 -2.2599 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1843 -2.7012 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9668 -2.6420 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7220 -0.4764 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0295 -1.6633 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8373 0.8921 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2720 -0.1064 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3241 -0.4533 1.0996 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 2 0 9 10 1 0 10 11 2 0 10 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 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 7 57 1 0 8 58 1 0 9 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 23 76 1 1 24 77 1 0 24 78 1 0 28 79 1 0 29 80 1 0 33 81 1 0 33 82 1 0 34 83 1 0 34 84 1 0 35 85 1 0 35 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 0 40 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 42100 1 0 43101 1 0 43102 1 0 44103 1 0 44104 1 0 44105 1 0 M END