HMDB0066355 RDKit 3D TG(21:0/21:0/i-20:0) 197196 0 0 0 0 0 0 0 0999 V2000 -3.2925 1.5321 12.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 1.1669 11.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 2.3670 11.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 1.8461 10.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 2.9649 9.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 2.4644 9.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 1.7445 7.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 2.6155 7.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 1.9334 5.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 1.6023 4.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.9604 3.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 1.8137 2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 1.1619 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 1.9243 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 1.3981 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 2.1542 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 1.8140 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 2.6057 -4.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 2.1279 -3.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 0.9597 -4.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 -0.3000 -4.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -0.3715 -5.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -1.4752 -4.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -2.6495 -4.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -2.4717 -3.8360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3131 -2.4865 -2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 -1.5504 -1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -1.3616 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -2.0502 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.4311 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -0.3281 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 0.6775 1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 0.7145 3.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 1.6960 4.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 3.1161 3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 3.4241 3.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 4.8480 3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 5.0993 3.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 6.4898 2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 6.4448 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 7.7444 2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 7.6159 1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 7.1493 3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 6.9616 2.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 8.2255 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 8.0070 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 9.2938 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 7.3831 3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -3.5016 -4.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -3.1431 -4.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -1.8884 -5.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -4.0420 -5.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -3.1545 -6.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -2.7195 -7.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -3.9241 -8.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -3.5046 -9.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -3.4475 -8.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 -4.7776 -8.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -5.9801 -7.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -7.2029 -8.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -7.2736 -6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 -7.6536 -5.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -7.7429 -4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -8.3563 -3.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 -7.7051 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -8.5356 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -8.3357 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 -7.0853 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -5.8860 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -6.0610 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -4.8189 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 0.8145 12.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 2.5557 12.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 1.4239 13.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 0.5779 10.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 0.4714 12.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 3.1148 10.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 2.8019 12.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 1.1380 11.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 1.3407 9.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 3.7147 9.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 3.4670 10.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 3.3155 9.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 1.7335 9.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 0.7746 8.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.5143 7.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 2.9298 7.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 3.5291 6.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 1.0960 5.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 2.7235 5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 0.8421 5.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 2.4866 4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -0.0563 3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 0.8163 3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 2.7928 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 1.8600 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.1335 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.1033 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 1.8957 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 3.0046 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 0.3188 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 1.4801 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 1.9985 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 3.2448 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 0.7647 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 2.1682 -3.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 2.6072 -5.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 3.6736 -3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 2.0458 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 2.9992 -4.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 0.8053 -4.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 1.3675 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -3.4629 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -2.9141 -5.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -1.4773 -4.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -2.0762 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -3.4696 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -0.7699 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 0.5554 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -1.3358 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -0.1003 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 0.3150 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 1.6136 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -0.3003 3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 0.8199 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 1.6874 5.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 1.4088 4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 3.7974 4.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 3.2645 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 2.7484 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 3.3201 4.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 5.5674 3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 5.0478 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 4.9450 4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 4.3816 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 7.2873 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 6.6662 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 5.6147 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 6.2270 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 8.5084 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 8.1390 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 7.0232 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 8.6637 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 7.9301 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 6.1843 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 6.6172 3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 6.1184 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 8.7867 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 8.8982 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 7.2827 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 9.3443 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0493 9.3811 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 10.1826 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 7.6874 4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 6.2711 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 7.7017 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -4.9630 -5.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -4.2761 -4.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -2.3383 -5.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -3.7813 -6.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -2.0168 -8.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -2.1320 -7.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -4.0593 -9.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -4.8145 -7.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -2.5658 -9.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 -4.2918 -10.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -2.8001 -9.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -3.0027 -7.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -5.0267 -9.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -4.6272 -7.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -6.1944 -8.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -5.9927 -6.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 -8.0615 -7.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -7.2709 -9.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 -6.3396 -6.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -8.0354 -7.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 -8.6805 -5.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -6.8905 -5.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -6.6810 -4.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 -8.2220 -5.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 -9.4178 -3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -8.5507 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -7.6126 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -6.6699 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -8.7188 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -9.6047 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -9.1743 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 -8.5295 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -6.9043 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -7.1652 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -5.0099 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -5.5305 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 -6.9495 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -6.2059 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -4.9197 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -3.9661 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -4.6325 -1.4471 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 46 47 1 0 46 48 1 0 25 49 1 0 49 50 1 0 50 51 2 0 50 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 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 24113 1 0 24114 1 0 25115 1 1 26116 1 0 26117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 47151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 48156 1 0 52157 1 0 52158 1 0 53159 1 0 53160 1 0 54161 1 0 54162 1 0 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 69192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END