HMDB0110200 RDKit 3D TG(19:0/15:0/i-19:0) 170169 0 0 0 0 0 0 0 0999 V2000 -7.9644 6.9314 2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3948 5.5769 3.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0163 4.4400 2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8128 4.6459 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3771 3.5098 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1797 3.7250 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7403 3.9120 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6304 4.0970 -3.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 4.3636 -3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 3.2564 -3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 1.9536 -3.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 0.8756 -3.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 0.5490 -1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -0.4055 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 -0.6593 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -1.4840 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -1.8162 2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -2.4532 3.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -3.6401 3.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -4.1328 1.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -4.2433 3.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -5.3877 3.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -4.7321 2.5170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3963 -3.9842 3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -3.3567 2.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -2.7024 3.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -2.7728 5.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -2.0013 3.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 -0.4938 3.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -0.1539 5.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 1.3060 5.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 1.5756 6.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 1.6014 6.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 2.8901 5.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 3.0638 4.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 2.4920 3.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 1.0817 2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.4107 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 0.8440 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 2.1520 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 2.4342 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 3.7916 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 4.2752 -2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 3.3613 -3.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 5.6355 -3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -5.7446 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -5.7688 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -4.9049 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -6.6742 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -6.5711 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -7.3880 -2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -7.3996 -4.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -6.1307 -4.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -5.1690 -5.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -3.9460 -5.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -2.8156 -6.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -2.8867 -6.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -3.7482 -6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4493 -3.4144 -5.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9561 -1.9884 -5.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 -1.6504 -3.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7158 -2.5439 -3.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 7.5412 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1747 7.5207 3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9039 6.8816 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2758 5.5727 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5452 5.3997 4.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 3.5017 2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1140 4.4632 2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7521 4.7924 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3332 5.5899 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9703 2.5317 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4697 3.4610 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6248 2.8180 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8386 4.5663 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 4.8490 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1914 3.0254 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 5.0027 -3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 3.2396 -3.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 5.3322 -3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 4.4370 -4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 3.5951 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 3.1715 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 2.0071 -4.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 1.6293 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 -0.0223 -3.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 1.1451 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 1.3903 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 -0.0300 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 -1.3564 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 0.0263 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 0.3389 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -1.1784 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -1.0496 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -2.4578 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 -0.8777 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -2.4300 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -2.7681 4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -1.6847 3.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -6.0205 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -5.8753 4.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -4.0913 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -3.2237 4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -4.6618 4.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -2.1300 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 -2.3727 4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -0.1739 3.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 0.0461 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -0.7152 6.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.4948 5.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 1.9153 4.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 1.4568 6.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 0.8401 7.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 2.5889 7.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 0.6808 5.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 1.7104 7.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 3.2340 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 3.6847 6.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 2.7319 4.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 4.1896 4.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 2.7973 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 3.1648 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 0.8835 3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 0.4839 3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -0.6957 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.3887 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 0.0698 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 0.7099 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 2.0654 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 3.0333 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 1.6521 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 2.4423 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 4.5324 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 3.7644 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 4.4670 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 3.8932 -4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 2.4520 -3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 3.0923 -4.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 6.3257 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 5.5219 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 5.9760 -4.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -6.4247 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -7.7273 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -5.5326 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -7.0250 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -7.0832 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -8.4497 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -8.0043 -4.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -8.0331 -4.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 -6.2812 -5.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -5.5650 -4.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -5.5938 -5.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -4.8363 -4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -3.6404 -5.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -4.2533 -6.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -2.2524 -5.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -2.0159 -6.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -1.8219 -7.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -3.1859 -7.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 -3.4098 -7.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -4.7823 -6.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 -4.1041 -5.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 -3.5521 -4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 -1.2621 -5.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 -1.8367 -6.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 -1.7734 -3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8669 -0.5844 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 -3.6050 -3.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 -2.1926 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5274 -2.3546 -4.2694 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 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 43 45 1 0 23 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 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 1 0 59 60 1 0 60 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 22100 1 0 22101 1 0 23102 1 6 24103 1 0 24104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 45141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END