HMDB0071059 RDKit 3D TG(i-24:0/17:0/22:0) 200199 0 0 0 0 0 0 0 0999 V2000 0.6411 -6.4589 2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -6.3307 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 -5.2837 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -5.6604 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 -4.6281 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -4.4819 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 -3.3941 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 -3.1971 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5851 -2.1056 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1888 -1.8523 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -0.7292 -2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 0.5758 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7102 1.3663 -2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 0.8057 -3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 1.9555 -3.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 1.4871 -4.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 2.6969 -4.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 2.3834 -5.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 3.6739 -5.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 3.5656 -6.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 2.8503 -6.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 3.3548 -4.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 4.2510 -4.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 2.7973 -4.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 3.2171 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 2.5147 -2.7043 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7722 2.9852 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 2.5202 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 2.7737 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 3.5277 1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 2.1313 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 2.6755 2.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 1.9882 3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 0.5799 3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 0.2045 5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 1.0463 6.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.7229 7.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 1.7329 8.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 3.0283 8.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 3.6849 7.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 5.1071 7.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 5.2817 6.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.5366 6.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 4.2580 5.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 3.1438 5.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9190 2.8213 4.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 1.5433 3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6312 1.1899 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3798 -0.1390 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 -0.1839 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 -1.5401 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8567 -2.6684 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 -1.4779 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 1.1438 -2.8103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 0.3274 -3.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 0.8322 -4.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 -1.1300 -3.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 -1.7675 -5.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 -3.2655 -5.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 -3.4059 -5.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 -4.8298 -5.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -4.8556 -5.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -3.9431 -4.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -4.3382 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -3.2993 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -2.9184 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.8007 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -1.2523 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.1314 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 0.4002 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 1.5251 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.9737 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -5.4805 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -6.7592 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -7.2122 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 -7.3064 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -5.9653 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -4.3205 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -5.2316 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -6.6327 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -5.7025 2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -3.6214 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -4.8065 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -4.0742 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 -5.4288 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 -3.6709 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -2.4891 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9657 -4.1786 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 -2.9426 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -2.4766 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 -1.1797 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -2.7709 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 -1.8639 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0299 -1.1115 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -0.6699 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6301 1.2365 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4303 0.4602 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 2.3520 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2471 1.7541 -3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -0.0277 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 0.4302 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 2.3299 -4.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 2.7085 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 0.7439 -4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 0.9641 -3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 3.1908 -5.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 3.4613 -3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.7845 -6.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 1.7761 -4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 4.1636 -6.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 4.3973 -4.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 4.6305 -6.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 3.1436 -7.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 2.9170 -6.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 1.7607 -5.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 2.9785 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 4.3159 -3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 2.9102 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 4.1024 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 2.5993 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 1.0354 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 2.3587 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 3.7655 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 2.3479 3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 2.6423 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 2.0667 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -0.0008 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 0.1967 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -0.8685 5.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 0.3579 4.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 2.0978 5.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 0.8365 6.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 0.7476 7.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -0.3020 7.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 1.8071 8.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 1.2099 9.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 2.9544 9.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 3.7360 9.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 3.0944 6.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 3.9276 6.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 5.8520 7.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 5.0936 8.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 4.8851 5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9795 6.3678 6.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5180 5.1921 7.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 3.6113 7.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0720 3.9063 6.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 5.1764 5.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 3.4450 4.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 2.2401 5.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 3.6497 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8119 2.6312 4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 1.5706 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4859 0.7138 4.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6542 1.2034 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6706 2.0195 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 -0.8978 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1924 -0.3849 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2199 -0.0320 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 0.5821 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 -1.6945 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 -2.2933 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2403 -3.4971 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9212 -2.9613 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 -1.5127 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 -0.5044 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 -2.2879 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -1.5866 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -1.3605 -3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2582 -1.7199 -5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -1.3374 -5.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2738 -3.6995 -5.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 -3.7401 -4.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 -2.7870 -4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -3.0006 -6.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -5.3494 -6.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -5.3586 -4.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -5.8837 -5.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -4.5242 -6.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -4.0917 -4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -2.8757 -4.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -5.3339 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -4.4230 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -2.3643 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 -3.5239 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 -2.4102 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -3.7486 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 -2.0908 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -0.9696 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -0.8099 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -2.0359 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -0.6128 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 0.6385 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 0.8191 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -0.3758 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 1.0967 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 2.3451 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 2.9310 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 2.1638 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 1.1654 1.7648 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 50 51 1 0 51 52 1 0 51 53 1 0 26 54 1 0 54 55 1 0 55 56 2 0 55 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 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 25116 1 0 25117 1 0 26118 1 6 27119 1 0 27120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 50159 1 0 50160 1 0 51161 1 0 52162 1 0 52163 1 0 52164 1 0 53165 1 0 53166 1 0 53167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 70195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END