HMDB0052000 RDKit 3D TG(24:1(15Z)/22:0/20:2n6) 203202 0 0 0 0 0 0 0 0999 V2000 -9.3100 -0.9066 -4.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2370 -0.8177 -3.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8671 -0.0988 -2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 -0.4794 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 -0.5731 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9228 -1.5519 -2.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2302 -1.2660 -3.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 0.0738 -4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 0.1840 -4.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 1.0023 -3.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 1.9613 -2.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 1.7186 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 2.7342 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 2.6233 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 1.3225 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 0.9847 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -0.3091 2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 -1.4646 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 -2.7817 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -3.9262 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 -3.6606 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -5.2315 2.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -6.2566 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -6.1721 0.8331 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1221 -7.1705 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -7.1758 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -8.0260 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -8.7369 -2.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -8.2077 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -7.0816 -3.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -6.5580 -4.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -5.4821 -5.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -4.9022 -6.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -3.8453 -7.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -2.6074 -6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -1.6653 -5.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -1.9361 -4.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -2.3123 -3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.2455 -3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -1.8517 -2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -0.9642 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -1.7098 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.3728 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -0.1434 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 0.7647 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 0.0615 2.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 0.9893 3.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 2.2143 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 3.0681 4.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 4.3221 4.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4348 5.2243 4.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 -6.2083 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -5.0710 2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -4.0179 1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -5.1067 3.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -3.8269 4.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 -2.7459 3.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -1.4809 4.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -1.0296 4.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 0.2792 5.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 0.7930 6.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 2.1187 7.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 3.1299 6.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 4.5095 6.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 5.4952 5.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 4.9729 4.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 5.9354 3.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 5.3905 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 5.1365 2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 4.5144 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 5.3799 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 6.7131 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 6.5884 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 5.8796 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7460 5.7577 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5982 -0.0366 -4.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8884 -0.7819 -5.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7895 -1.8658 -5.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5074 -1.8897 -3.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 -0.3857 -4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7234 1.0135 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8445 0.0352 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8972 0.1849 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1563 -1.4986 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8201 -0.7301 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0319 0.4790 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1680 -2.6377 -2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -2.1167 -4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 0.1490 -5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 0.8498 -3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -0.5248 -5.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 0.9624 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 1.9190 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 2.9940 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 0.7058 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 1.7571 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 2.7043 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 3.7387 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 2.7409 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 3.4904 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 0.5442 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 1.4341 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 0.9824 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 1.8381 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -0.2502 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 -0.4291 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -1.2919 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 -1.5025 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8257 -2.9622 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -2.7061 3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -7.2235 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -6.4280 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 -5.1389 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -8.2139 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -7.0184 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -8.5060 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -9.1036 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -7.4911 -4.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -6.2658 -2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 -7.4101 -5.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 -6.1828 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -5.9854 -6.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -4.7366 -4.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -5.7708 -6.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -4.6330 -5.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -3.6223 -7.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -4.3258 -7.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -2.9049 -6.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -2.0343 -7.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -1.2897 -6.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -0.6788 -5.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 -0.9895 -4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -2.6686 -4.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -2.2071 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -3.3157 -3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -1.0337 -4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -0.3290 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -2.0649 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -2.8397 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -0.9284 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.0067 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -2.6768 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -2.0751 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -0.4350 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 0.4539 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 1.6154 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 1.0862 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -0.2756 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -0.8657 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 1.3262 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8247 0.4526 3.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 1.8631 4.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 2.7951 3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 2.4550 4.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 3.3355 3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 4.0848 5.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 4.8784 5.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 5.2324 4.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 4.9718 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 6.2855 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -5.8642 4.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -5.5763 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.0151 5.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -3.4763 4.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -3.0525 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -2.4375 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -0.6824 3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -1.6629 4.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -1.7704 5.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -0.7726 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 0.9414 4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 0.0683 6.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 0.0316 7.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.9994 6.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 2.3970 7.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 2.0427 7.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 3.2215 5.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 2.7473 5.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 4.4362 6.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 4.7819 7.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 5.7127 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 6.4567 5.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 4.0182 3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 4.8284 4.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 5.9927 2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 6.9391 3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 4.5051 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 6.1829 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 4.4457 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 6.0530 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 3.5020 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7839 4.3637 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 4.8524 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 5.4878 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 7.3542 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 7.2395 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 7.6194 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 6.0617 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 6.4338 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 4.8384 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8727 5.4195 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1668 5.0346 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 6.7366 -1.3039 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 2 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 50 51 1 0 24 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 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 6 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 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 23111 1 0 23112 1 0 24113 1 6 25114 1 0 25115 1 0 29116 1 0 29117 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 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 49155 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 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 70191 1 0 70192 1 0 71193 1 0 71194 1 0 72195 1 0 72196 1 0 73197 1 0 73198 1 0 74199 1 0 74200 1 0 75201 1 0 75202 1 0 75203 1 0 M END