HMDB0109104 RDKit 3D TG(18:0/i-20:0/21:0) 188187 0 0 0 0 0 0 0 0999 V2000 -5.4661 1.0286 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -0.3432 3.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 -0.9030 4.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -2.2673 4.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -2.8828 6.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 -4.2384 6.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 -4.2146 6.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 -5.6048 6.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -5.7658 6.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 -5.5907 5.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 -6.6766 4.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 -6.5500 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -7.6827 1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -7.8068 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -7.9376 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -6.7719 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -5.5263 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -4.3647 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -3.1163 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -1.8908 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 -0.7573 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -1.0581 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 0.5525 -1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 1.5683 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 2.9393 -1.5228 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8304 3.0974 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 4.2839 -1.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 5.5700 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 5.6994 -2.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 6.7234 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 7.0690 -2.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 7.4480 -3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 6.6919 -5.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 6.0906 -5.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 5.4995 -6.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 4.9627 -6.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 3.9035 -6.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 2.6743 -6.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.9966 -7.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 1.6381 -7.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.9099 -9.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -0.4709 -9.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -1.5690 -8.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -1.7878 -7.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -2.1048 -6.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -1.2249 -6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 3.0053 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 3.9529 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 4.8544 0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 3.8423 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 5.0114 2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 4.8785 4.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 3.6852 4.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 3.5420 6.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 3.3313 6.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 2.1128 6.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 1.7665 5.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 0.4975 5.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 0.2048 4.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -0.0795 3.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.2794 3.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.5626 2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.4666 2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.8557 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -2.1031 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -2.3700 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 -2.5426 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -3.6392 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 1.3998 4.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2921 1.0132 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 1.7609 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 -1.0127 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -0.1684 3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -0.1867 5.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 -0.9807 5.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -2.0977 4.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 -2.9130 4.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 -2.1813 7.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 -3.0146 6.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -4.6799 7.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -4.9118 5.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3976 -3.9366 5.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -3.5149 7.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 -5.7810 7.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -6.3898 6.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 -5.1764 7.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -6.8401 6.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -5.7868 5.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -4.5974 4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -7.6495 4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -6.6256 4.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -5.5568 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -6.6389 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -8.6606 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -7.6186 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -6.9150 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -8.7193 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -8.8146 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -8.3323 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -7.0132 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -6.5997 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -5.7750 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -5.2764 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 -4.2359 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -4.6104 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -2.9699 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -3.3398 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -1.6591 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -2.0419 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 1.5061 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 1.4328 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 3.7309 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 2.2474 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 2.9015 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 7.6591 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 6.6470 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 7.9762 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 6.2350 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 8.4377 -4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 7.9799 -4.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 7.3470 -6.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 5.8528 -5.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 5.1299 -4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 6.7475 -5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 6.3275 -7.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 4.7410 -6.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 5.7839 -6.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 4.5816 -8.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 3.6152 -6.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 4.3265 -5.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 2.9431 -5.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 1.9567 -5.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 1.2093 -7.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 2.7733 -8.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 1.2642 -6.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 2.6565 -7.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 0.9828 -9.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 1.5802 -9.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -0.6970 -10.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 -0.5419 -9.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -1.5186 -8.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -2.5273 -9.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -2.6916 -6.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -0.9816 -6.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -2.2472 -5.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -3.1602 -6.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 -0.2834 -5.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -1.0940 -7.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -1.7131 -5.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 2.8726 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 3.8515 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 5.9096 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 5.2122 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 4.7888 4.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 5.7811 4.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 3.9345 4.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 2.7684 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 2.6107 6.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 4.3559 6.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.4453 8.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 4.2698 6.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 2.1859 7.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 1.2035 7.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.3764 4.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 2.5625 4.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 0.7783 6.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -0.3165 5.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3022 -0.6058 4.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 1.1206 3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -0.2089 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 0.7808 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -2.1633 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -1.1908 4.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -2.4229 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 -1.9404 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 0.4871 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -0.2517 3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.0014 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 0.0127 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 -2.0642 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -2.9933 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -1.4997 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -3.3787 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -1.6232 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 -2.8272 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -3.7812 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 -4.4920 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -3.5512 1.8406 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 25 47 1 0 47 48 1 0 48 49 2 0 48 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 24110 1 0 24111 1 0 25112 1 6 26113 1 0 26114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 46149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END