HMDB0112802 RDKit 3D PS(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z)) 142141 0 0 0 0 0 0 0 0999 V2000 2.8060 0.9522 5.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -0.3041 4.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -0.2066 3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -1.5224 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -1.4726 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -2.7718 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -2.9246 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -1.8778 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.9239 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -0.9425 -2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 0.4591 -2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 1.2718 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 2.3199 -4.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 2.8041 -3.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 4.2822 -2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 5.1471 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 4.7340 -3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 5.1712 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 4.5753 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 4.7753 -3.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7284 3.7666 -2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0799 2.4163 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1300 2.2743 -3.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3978 1.3535 -2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6727 0.1646 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 0.1857 -1.9189 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6509 -1.1449 -2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 -2.2110 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -3.6381 -2.3334 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6284 -3.3784 -3.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -4.7359 -2.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 -4.3405 -1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -5.6698 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -6.3653 0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1077 -5.7914 1.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -6.5500 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -7.0043 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -6.2190 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 0.3711 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 1.3644 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 2.1902 -0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 1.4403 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 2.7526 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 3.4806 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 2.9201 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 4.0364 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 3.8261 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 2.7117 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 2.7257 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 2.5819 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 2.6148 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 1.6460 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 0.3849 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 0.2566 2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 -0.6972 3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7366 -1.8593 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.1615 3.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 -3.0938 3.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -4.3378 4.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -4.1566 4.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 1.4385 5.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 1.6470 5.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.6590 6.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -0.4930 4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -1.1437 5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.1568 3.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 0.6466 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -1.6099 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -2.3262 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -0.6983 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 -1.2394 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -3.7023 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -3.9789 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -2.3297 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -0.9256 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -2.9202 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -1.0838 -3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 0.6844 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.5151 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 0.9616 -4.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 2.8829 -4.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 2.2760 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 2.6885 -3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 4.6088 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 6.2018 -2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 3.7211 -3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 5.3987 -4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 6.2881 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 4.9526 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 4.9980 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 3.4816 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 4.4256 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 5.7528 -3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0474 4.0229 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 3.7745 -3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 -0.6736 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8515 -0.1549 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 0.9468 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -1.2200 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -1.0849 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -4.2749 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -6.2039 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 -5.8219 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 -7.4138 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -6.4416 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -5.6011 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 -6.5801 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 1.1628 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 0.6425 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 3.4500 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.6694 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 3.7863 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 4.5080 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 2.7909 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 1.9951 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 4.4680 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 4.8807 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 3.7882 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 4.7722 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.7124 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 2.8705 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 1.9182 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 3.6917 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 1.7078 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 3.4573 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 3.5451 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 1.7571 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 -0.4852 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 0.3219 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 1.0833 3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -0.6533 4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 -1.8414 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8503 -1.9532 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5996 -4.0470 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -3.1763 3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -2.2285 3.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -3.0357 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -4.5373 4.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -5.1942 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -3.1250 4.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -4.8397 5.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -4.2531 3.2659 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 2 0 16 17 1 0 17 18 1 0 18 19 1 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 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 25 96 1 0 25 97 1 0 26 98 1 6 27 99 1 0 27100 1 0 31101 1 0 33102 1 0 33103 1 0 34104 1 1 35105 1 0 35106 1 0 38107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 51126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 55131 1 0 56132 1 0 56133 1 0 57134 1 0 57135 1 0 58136 1 0 58137 1 0 59138 1 0 59139 1 0 60140 1 0 60141 1 0 60142 1 0 M END