HMDB0007771 RDKit 3D DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 12.2729 3.9047 2.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1347 2.9596 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6181 1.6098 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1476 0.8484 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0499 1.1993 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8657 0.1739 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3609 -0.6159 -2.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9504 -0.5996 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3814 -1.9187 -2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3923 -2.1318 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6859 -1.0640 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2590 -1.1297 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -1.3551 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 -1.5640 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -0.6620 1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 0.4430 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 1.1761 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 1.3035 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 0.8980 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 0.2422 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -1.1583 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -1.1948 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -2.3101 -2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -0.1997 -1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -0.1553 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -0.9525 -0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3517 -2.3774 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -2.8506 1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -0.8331 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 -0.2596 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 0.1345 1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 -0.1002 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 0.4050 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 -0.3876 3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 -1.7347 3.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 -2.6794 2.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 -3.2814 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0843 -3.1917 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8631 -2.3908 2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5120 -1.2820 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5343 -0.6701 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9405 -0.5727 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4868 0.5859 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7917 1.8545 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7630 2.5242 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1629 2.7768 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1743 3.4555 -3.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4923 2.6053 -4.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1678 4.8899 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7245 4.0170 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2739 3.4546 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1767 3.0934 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0644 3.3408 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6152 1.1844 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7756 -0.1578 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4564 2.2049 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9805 1.1842 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9398 0.1398 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0071 -1.3645 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3716 0.2772 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0333 -0.5583 -3.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 -2.7888 -2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0217 -3.1495 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0401 -0.0567 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8372 -1.1382 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 -0.9888 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 -1.4260 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -2.6046 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -1.7899 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 -1.0539 3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 0.9001 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.2582 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 0.7789 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 1.7966 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 1.0659 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 0.9125 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 0.3681 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -1.5467 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -1.8546 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -0.4944 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 0.9136 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -0.4536 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 -2.3923 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -3.0655 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -3.8189 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 0.7681 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 -0.9268 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 1.4303 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9445 0.5294 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 0.2154 4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -0.5523 3.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.2058 4.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2961 -1.5211 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 -2.9446 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0576 -3.9746 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2466 -2.9609 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5036 -4.2688 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9853 -2.7633 3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0733 -0.7622 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9601 0.2701 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0220 -1.3151 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5434 -1.4656 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5354 0.6145 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8283 1.9018 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4290 2.5986 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2051 1.8641 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2507 3.5036 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7508 1.8344 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7025 3.4060 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2435 3.5829 -3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6740 4.4658 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1176 2.5147 -5.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3136 1.5691 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5251 3.0379 -4.5666 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 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 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 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 18 74 1 0 19 75 1 0 20 76 1 0 20 77 1 0 21 78 1 0 21 79 1 0 25 80 1 0 25 81 1 0 26 82 1 1 27 83 1 0 27 84 1 0 28 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 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 43103 1 0 44104 1 0 44105 1 0 45106 1 0 45107 1 0 46108 1 0 46109 1 0 47110 1 0 47111 1 0 48112 1 0 48113 1 0 48114 1 0 M END