HMDB0056057 RDKit 3D DG(18:0/0:0/18:4n3) 112111 0 0 0 0 0 0 0 0999 V2000 -15.3240 -2.1975 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9352 -2.1831 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0550 -3.2029 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9452 -3.0427 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2347 -1.8292 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7800 -0.5256 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2486 0.3782 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9668 0.2449 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1765 0.3582 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8801 -0.5703 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2988 -1.8509 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9701 -2.1567 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 -1.4185 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2542 -0.0585 -2.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 0.7996 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2485 0.7074 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 1.4976 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 1.1343 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 1.1793 -1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 0.7560 0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 0.4355 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 1.6136 0.0398 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2127 2.2660 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 1.1928 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 2.3170 -0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 3.2699 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 3.1363 1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 4.4530 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 4.4002 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 3.5790 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 2.1466 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 1.5305 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 2.0917 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 1.8910 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 0.4457 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6471 0.2639 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6142 0.8002 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 0.6156 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 -0.8468 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8027 -1.0332 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1248 -2.4816 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2721 -3.1089 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6896 -4.5679 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1663 -4.5896 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6915 -3.2160 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0558 -1.6558 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2608 -1.6054 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5453 -1.1873 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2094 -2.5080 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4017 -4.2575 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4382 -3.9962 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1686 -1.8708 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9887 -1.8262 3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7461 -0.2187 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7985 1.3355 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4026 1.2202 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3078 -0.5430 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6225 1.3201 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1393 -0.3576 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4098 -2.0345 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0442 -2.6563 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5983 -3.1940 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 -1.9175 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1422 0.5140 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 -0.0460 -4.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2467 1.8132 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 0.3682 -2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 -0.3728 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2621 1.1297 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 1.3581 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 2.5798 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 0.0300 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -0.3528 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 2.3679 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 3.2642 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 0.5480 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.5412 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 5.3322 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 4.7347 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 5.5005 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 4.1460 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 3.8165 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 4.0939 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 1.7508 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 1.6124 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 0.4320 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 1.4454 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 1.6082 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 3.1710 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5433 2.4005 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 2.4060 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6091 -0.0181 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -0.1435 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 -0.8336 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 0.7012 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 0.2841 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 1.8757 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7027 1.0257 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2945 1.1599 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7444 -1.2445 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1996 -1.3910 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9695 -0.5033 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4999 -0.6242 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9715 -3.0269 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1917 -2.5466 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3975 -2.6054 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1921 -3.1331 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5346 -5.0604 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0532 -5.0317 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3984 -3.6595 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3648 -5.4603 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7205 -4.6288 -0.1596 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 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 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 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 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 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 21 72 1 0 21 73 1 0 22 74 1 1 23 75 1 0 24 76 1 0 24 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 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 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 44112 1 0 M END