HMDB0070468 RDKit 3D TG(a-25:0/i-16:0/i-19:0)[rac] 191190 0 0 0 0 0 0 0 0999 V2000 -10.7391 -4.0982 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7286 -4.4327 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1242 -3.2029 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2041 -2.3743 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2861 -2.4203 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6892 -1.1883 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 -0.4759 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 0.8000 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 1.4688 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9212 2.8007 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 3.4740 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 2.8828 3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 2.6867 2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 2.1630 3.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 2.0241 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 1.0334 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 1.2350 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 0.4470 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 0.9693 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 0.3189 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 1.0918 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2371 0.9985 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3586 2.0114 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3288 2.0586 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8034 2.3266 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5362 1.3254 2.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5543 3.5776 2.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0243 3.6489 4.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 3.1627 4.1937 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1873 2.5284 5.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 1.6743 5.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 0.5325 4.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 0.1401 3.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -0.3181 4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -1.4710 3.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -2.3122 3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 -3.4603 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -4.2754 1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -5.3929 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -6.2369 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -5.4034 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -6.1957 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 -5.1646 -2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -5.8009 -3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 -4.9967 -4.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -4.1819 -5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 -2.9779 -5.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -2.8956 -4.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -3.6448 -5.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 -3.4242 -5.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -5.1039 -6.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 4.0261 3.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 4.0398 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7342 3.2128 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 4.9217 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 5.5494 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 6.2523 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 5.2109 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 5.7849 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 4.6185 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 5.0123 -2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 3.7727 -2.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 2.7618 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 1.5018 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 0.5949 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -0.7214 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -1.5824 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -2.9055 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -1.8622 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2885 -4.2933 2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0612 -3.0333 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6465 -4.7696 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9372 -5.0572 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2356 -5.0764 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4986 -3.5876 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1091 -2.9920 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4798 -1.4771 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8871 -1.9802 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9340 -2.1706 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 -3.1289 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5472 -0.5039 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1421 -1.3685 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6089 -0.2353 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1492 -1.1790 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 0.6644 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1594 1.4516 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 0.8164 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 1.7044 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8590 3.4344 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 2.7669 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 4.5619 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 3.6458 3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 1.9035 3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 3.5633 4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 3.6023 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 1.8477 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 1.2041 3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 2.8981 4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 3.0263 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 1.7974 3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 0.0334 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 1.1513 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 1.0802 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 2.3294 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 -0.6194 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 0.6874 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 2.0524 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 0.7788 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 0.4407 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 -0.7470 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 0.8177 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 2.1730 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 0.9906 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8011 -0.0069 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9267 1.8346 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 3.0304 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7962 1.0193 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 2.7353 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 3.0078 4.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 4.7156 4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 2.3179 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 1.9686 5.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 3.2864 6.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 0.2224 4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.7844 5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -1.1709 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -2.1172 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.7495 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -2.8041 4.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 -3.1054 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -4.1715 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -4.6911 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -3.6383 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -5.0265 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -6.0859 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -6.9913 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -6.7927 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -4.6952 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -4.8327 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -6.9572 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -6.5751 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -4.9083 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -4.3065 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -6.2919 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 -6.7517 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -5.6715 -4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 -4.3032 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 -4.8910 -6.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -3.8385 -5.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -2.4653 -6.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -2.1363 -4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -2.9626 -3.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -1.7612 -5.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -3.1409 -6.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -2.7556 -4.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -4.3917 -5.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -2.9735 -6.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -5.6604 -6.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -5.2860 -7.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -5.6224 -5.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 4.3975 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 5.7634 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 4.8634 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 6.3450 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 6.7649 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 6.9898 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 4.5821 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 4.4834 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 6.4061 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 6.3841 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 3.9093 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 4.0424 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 5.5967 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 5.6549 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 3.3652 -3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 4.0444 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 2.3761 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 3.1775 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 0.9842 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.7314 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 0.3293 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 1.0314 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -0.5356 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 -1.2752 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -1.0765 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -3.4413 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 -3.5535 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -2.8035 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -2.7626 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -1.8912 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -1.0062 1.1047 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 3 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 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 29 52 1 0 52 53 1 0 53 54 2 0 53 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 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 21111 1 0 21112 1 0 22113 1 0 22114 1 0 23115 1 0 23116 1 0 24117 1 0 24118 1 0 28119 1 0 28120 1 0 29121 1 6 30122 1 0 30123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 47151 1 0 48152 1 0 48153 1 0 49154 1 0 50155 1 0 50156 1 0 50157 1 0 51158 1 0 51159 1 0 51160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END