HMDB0045699 RDKit 3D TG(20:0/16:1(9Z)/20:3n6) 171170 0 0 0 0 0 0 0 0999 V2000 3.9979 -6.0433 8.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -6.7946 7.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -5.8901 7.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -6.6822 6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -7.6508 5.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -6.9803 4.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -7.0607 3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 -7.8467 2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -7.2696 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -6.0594 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -4.8305 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -4.1959 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -3.8389 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -3.9655 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.5410 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -2.5175 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -1.0780 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -0.3455 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 1.1176 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 1.8059 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 2.9848 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 1.1487 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 1.5565 2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 2.7265 1.8142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4527 2.8275 2.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 3.3539 4.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 3.4726 5.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 3.0423 5.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 4.1172 6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 5.5025 6.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 6.5719 5.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 6.2807 4.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 7.4252 4.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 6.9181 2.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 6.6077 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 5.9821 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 6.7557 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 5.9124 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 4.5913 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 3.7987 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4884 2.4544 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 1.6040 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 1.3280 -3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 0.4367 -4.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 0.0705 -5.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 1.2626 -6.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 1.9973 -6.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 2.4102 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 3.3283 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 4.3522 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 3.2072 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 4.4090 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 4.5642 -4.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 3.6505 -5.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 2.2677 -5.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 1.6806 -6.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 0.2710 -6.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 -0.3652 -7.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -1.4789 -7.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -2.2882 -6.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -3.6779 -6.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -4.5340 -5.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -4.7542 -5.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -5.6352 -4.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -4.9680 -3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -5.8072 8.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -5.1918 9.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -6.7654 9.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -7.2814 8.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -7.5877 7.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -5.2078 7.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -5.2154 6.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 -7.3162 7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -6.0351 6.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -8.3768 5.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -8.2778 5.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 -6.3479 4.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 -6.5383 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -8.6541 3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -8.5487 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -8.0215 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -5.8227 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -4.8655 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -4.1300 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -4.0450 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 -3.3730 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -4.4525 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -4.5059 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 -1.8985 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -2.1312 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 -3.0128 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -2.9613 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -1.2089 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 -0.5583 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 -0.8351 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -0.3516 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 1.6142 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 1.1131 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 0.6949 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.8209 3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 3.6443 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 1.8177 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 3.4290 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 4.1671 7.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 3.4448 6.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 5.8090 7.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 5.4696 5.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 7.5307 5.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 6.6573 6.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 5.4530 4.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 5.9810 3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 7.6028 5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 8.3078 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 7.7791 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 6.0637 3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 7.4883 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 5.8630 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 4.9311 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 5.8424 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 6.9531 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 7.7256 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 5.7153 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 6.5034 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 3.9081 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 4.6732 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 3.6474 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 4.3967 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 2.6355 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 1.9305 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9496 2.0444 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 0.5952 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 0.8237 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 2.2963 -3.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9345 -0.5137 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6305 0.8481 -4.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 -0.6150 -6.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 -0.4902 -5.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 0.8532 -7.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 1.8901 -5.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 2.8256 -7.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 2.4039 -6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0947 1.2947 -7.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 3.2214 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 2.2421 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 5.2947 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 4.4909 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 5.5941 -4.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 4.7924 -3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 4.1374 -6.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 3.5953 -5.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 1.5684 -4.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 2.2473 -4.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 1.6284 -6.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 2.3378 -7.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -0.2776 -5.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 0.4237 -6.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.1584 -8.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -1.8624 -9.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -2.4796 -7.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -1.8473 -5.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -3.5818 -6.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -4.1549 -7.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -5.5045 -5.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -3.9899 -4.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -3.8031 -5.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 -5.2350 -6.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -5.7629 -4.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -6.6134 -4.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -3.8715 -3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 -5.2903 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -5.2821 -3.0751 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 44 45 1 0 45 46 1 0 46 47 1 0 24 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 0 23100 1 0 24101 1 6 25102 1 0 25103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 47142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 65171 1 0 M END