HMDB0298468 RDKit 3D DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/0:0/i-12:0) 103102 0 0 0 0 0 0 0 0999 V2000 11.8153 -3.2263 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5369 -1.9117 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4977 -0.9845 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2734 0.1717 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9802 0.7041 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5019 1.0557 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3458 0.9490 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1897 0.3642 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 -0.7756 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5725 -0.8685 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 0.0672 2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 1.3412 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 1.6857 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 0.8209 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 1.2694 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 2.6265 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 2.7452 -1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 2.8878 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 1.8472 -2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.9948 -3.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.9489 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -0.4233 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -0.3639 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 -0.8879 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 0.2250 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 0.4264 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -0.7254 1.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4803 -0.2021 2.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -1.7555 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 -1.1512 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 -1.8243 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -3.0922 -0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1214 -1.1828 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 0.2951 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4108 0.8642 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6613 0.6440 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9488 1.0654 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4164 0.2609 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7625 -1.1700 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9038 -1.1233 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1174 -0.4820 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5560 -1.2791 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2647 -0.5685 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9024 -2.9184 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4432 -3.8118 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5310 -3.7831 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2531 -2.1902 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0903 -1.6542 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8829 -1.3134 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4679 0.7749 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4381 1.7171 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9953 0.1751 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2881 1.5242 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1614 1.3030 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 -0.2284 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 1.0120 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4514 -1.6165 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4394 -1.8405 3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -0.5246 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.2176 3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 2.1221 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 2.7185 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -0.1735 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 0.6063 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 3.3820 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 3.6605 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 2.9206 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 3.8831 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 1.7499 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.2550 -3.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 1.7125 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.0806 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -1.2384 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -0.5717 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 1.2893 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 0.8463 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -1.1686 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 0.6698 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 -2.4887 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -2.3580 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7842 -1.3239 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 -1.7072 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5932 0.8564 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 0.5795 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2431 2.0139 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 0.6088 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7365 -0.4500 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5406 1.1257 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8826 2.1585 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7521 1.1210 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6726 0.1560 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3083 0.7249 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8901 -1.6019 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0784 -1.7069 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6269 -0.6554 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1654 -2.1768 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9928 0.5862 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6472 -1.2634 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2805 -2.3574 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0754 -0.9123 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8488 -1.4735 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9507 0.2950 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8996 -0.6000 2.0104 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 2 0 15 16 1 0 16 17 1 0 16 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 27 29 1 0 29 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 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 13 62 1 0 14 63 1 0 15 64 1 0 16 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 20 70 1 0 21 71 1 0 21 72 1 0 22 73 1 0 22 74 1 0 26 75 1 0 26 76 1 0 27 77 1 1 28 78 1 0 29 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 42 98 1 0 42 99 1 0 42100 1 0 43101 1 0 43102 1 0 43103 1 0 M END