HMDB0070298 RDKit 3D TG(i-24:0/14:0/20:0) 185184 0 0 0 0 0 0 0 0999 V2000 -2.1939 2.5132 8.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 1.0264 8.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.5425 8.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -0.9250 8.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -1.4408 8.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -0.7591 7.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -1.3300 7.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 -0.6246 6.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 -0.7486 5.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -0.0336 4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -0.1257 3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 0.6047 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 0.5588 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 1.2711 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 1.2218 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 1.8600 -2.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 1.7869 -3.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 2.5401 -4.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 2.3917 -5.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 3.1053 -5.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 4.3364 -6.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 2.5709 -5.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 3.3464 -6.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 2.6300 -6.1019 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6433 3.3097 -6.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 4.4186 -6.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 4.5467 -5.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 3.5545 -4.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 5.8669 -4.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 5.7245 -3.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 6.9382 -3.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5863 6.7585 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 6.7386 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 6.3618 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 6.4476 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 5.7967 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 5.9533 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 5.5191 2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 4.1022 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 3.8030 2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 2.4924 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 2.3782 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 1.1942 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.1568 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -1.1392 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -2.5744 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -3.3360 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -4.8283 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -5.4877 -3.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -6.9773 -3.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -4.9997 -4.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 2.2018 -4.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 0.9189 -4.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -0.0246 -5.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 0.7728 -3.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 -0.7063 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -0.6863 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -1.9876 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -2.9361 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 -4.2151 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 -5.1338 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 -6.4441 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 -7.4709 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 -7.3527 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -7.1308 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -5.8782 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 -5.7953 3.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 3.0256 7.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 2.9890 8.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 2.7475 9.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.5097 8.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 0.8241 7.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 0.8347 9.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 1.1169 7.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -1.1488 7.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -1.4340 8.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -2.5335 8.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -1.3859 9.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 0.3133 7.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -1.0374 6.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -1.1432 8.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -2.4139 7.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 0.4128 7.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 -1.1594 6.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 -0.2670 5.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -1.8094 5.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -0.5041 4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 1.0154 4.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -1.1773 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 0.4102 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 0.1407 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 1.6301 2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -0.5504 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 0.8823 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5685 2.2826 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 0.6806 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 1.6707 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 0.1545 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 2.9289 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 1.3780 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 2.1292 -4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 0.7084 -4.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 2.2907 -3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 3.6246 -3.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 1.2954 -5.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 2.6986 -6.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 3.6889 -7.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 4.2600 -5.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 1.6429 -6.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 3.6444 -7.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 2.5569 -7.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 6.5881 -4.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 6.1057 -5.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 5.2766 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0282 4.9152 -3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 7.8234 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 7.1610 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2450 7.6208 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 5.8489 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 6.1104 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 7.8036 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 5.3328 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 7.0300 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 6.0802 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 7.5458 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 4.7194 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 6.3790 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 6.9733 3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 5.2477 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 5.5100 3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 6.2224 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 3.9598 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 3.4414 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 3.8523 3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 4.6679 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 2.3499 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 1.7021 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 3.2816 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 2.5505 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 1.2958 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 1.1845 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -0.3141 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 -0.3774 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -0.9716 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -0.9025 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -2.8594 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -2.9388 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -3.0493 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 -3.0819 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -5.1078 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -5.1392 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -5.1934 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -7.3831 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -7.3990 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -7.4291 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -5.6586 -5.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 -5.1194 -4.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 -3.9759 -4.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 1.2407 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 1.2523 -3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -1.1864 -2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -1.1393 -3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -0.1750 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -0.0157 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -2.4848 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -1.8091 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -3.2715 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 -2.5185 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -4.5212 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 -3.8192 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 -4.5763 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4421 -5.1905 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 -6.8981 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 -6.3698 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -7.9765 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -8.3758 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -6.6970 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -8.3916 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -7.1548 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -8.0421 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -5.6729 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -4.9883 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -5.4412 4.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -6.7661 4.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 -5.0446 4.0847 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 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 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 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 23107 1 0 23108 1 0 24109 1 6 25110 1 0 25111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 45144 1 0 45145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 49152 1 0 50153 1 0 50154 1 0 50155 1 0 51156 1 0 51157 1 0 51158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END