HMDB0063283 RDKit 3D TG(19:0/i-24:0/14:0) 182181 0 0 0 0 0 0 0 0999 V2000 -5.7610 2.8953 4.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 2.6266 3.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 1.5399 2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3324 0.2160 3.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -0.8110 2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -2.1796 3.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 -2.2155 4.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -1.7934 4.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -1.8593 6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.4660 6.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -1.5817 8.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -1.3234 8.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.0131 8.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.6216 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -0.1863 6.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 0.7307 5.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 0.1719 4.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -1.0098 3.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -1.5760 2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 -1.3222 2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -2.2942 1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -3.0093 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 -2.4683 -1.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2681 -3.3187 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -2.9736 -3.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -3.8900 -4.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -4.9185 -3.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -3.6597 -5.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -2.8405 -6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -3.1812 -6.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.2251 -4.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 -3.5764 -5.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 -3.6497 -4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 -4.7065 -3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -4.6132 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 -5.6086 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -7.0069 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -8.0124 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -8.0193 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -6.8581 1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -1.0928 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.1651 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -0.7243 -0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 1.2791 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 2.0198 -2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 1.5619 -2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 2.2369 -4.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 2.5334 -5.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 3.6776 -4.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 3.8541 -6.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 5.1076 -5.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 5.1352 -4.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 6.3970 -4.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 6.2561 -2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 7.3907 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 7.5024 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 6.3881 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 5.1640 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 4.0812 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 2.8547 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 2.2356 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 1.7085 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 0.5725 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 0.6811 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 1.7580 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 -0.6542 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3637 3.9067 4.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7062 2.7210 5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 2.1897 5.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 3.5694 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0540 2.3782 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 1.4152 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0946 1.8773 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 0.2375 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 -0.0661 3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 -0.8412 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -0.4766 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -2.8408 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 -2.5713 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.6293 5.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -3.2790 5.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -0.7859 4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -2.5217 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 -1.1411 6.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -2.8844 6.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -0.4552 6.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -2.2199 6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -0.9256 8.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -2.6268 8.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -2.1646 8.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.5378 9.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 0.0046 9.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 0.7286 9.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 1.0556 6.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 1.5381 7.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.0898 6.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -0.4189 6.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 1.7063 5.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.9454 4.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 -0.0402 4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 0.9737 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -0.7478 3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -1.8239 4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -4.1016 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 -3.0501 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 -2.5816 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -4.3473 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -3.5266 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -3.2077 -5.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -4.6664 -6.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -2.7291 -7.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.7420 -5.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -4.1403 -6.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -2.4040 -6.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -3.9452 -4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -2.2312 -4.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -4.5242 -5.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -2.7627 -5.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -3.7979 -4.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 -2.6283 -3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -5.6691 -3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -4.4822 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 -3.5956 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 -4.7818 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -5.3967 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -5.4368 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -7.2519 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -7.1960 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 -9.0588 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -7.8140 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8674 -8.1781 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -8.9995 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 -7.2980 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 -6.2759 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 -6.1804 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 1.6539 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 1.6833 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 1.8712 -2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 3.0795 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7937 0.4550 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 1.6487 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 3.2241 -3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 1.6041 -4.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 2.6965 -6.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 1.6066 -5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 4.6065 -4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 3.6540 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 2.9653 -6.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 4.0135 -7.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 5.0987 -6.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 5.9732 -6.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 5.1606 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 4.2271 -4.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 7.2686 -4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 6.3501 -5.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 6.1162 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 5.2968 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 7.4827 -3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 8.3484 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 8.4319 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 7.7909 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 6.1168 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 6.7187 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 5.5093 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 4.8322 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 3.9660 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 4.5072 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 3.1814 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 2.1221 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 1.3409 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 2.8784 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 1.3845 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 2.5181 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 0.2821 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.3931 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 0.7003 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 1.3643 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 2.5106 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 2.3167 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -0.5296 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 -1.4650 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -0.7319 -2.0906 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 23 41 1 0 41 42 1 0 42 43 2 0 42 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 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 22104 1 0 22105 1 0 23106 1 1 24107 1 0 24108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 40135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END