HMDB0067876 RDKit 3D TG(i-22:0/20:0/22:0) 203202 0 0 0 0 0 0 0 0999 V2000 4.8953 3.0402 9.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 1.7585 9.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 1.8994 8.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 0.5518 8.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 0.6359 7.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -0.7428 7.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -0.7226 6.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -2.1591 6.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -2.1748 6.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -3.5857 6.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -4.5801 5.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -5.9738 5.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 -6.4231 4.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 -5.8987 4.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -6.6618 3.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7387 -6.4368 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 -7.1639 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 -6.8418 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -7.2759 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 -8.7660 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 -8.9381 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -8.2855 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 -8.9075 -2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 -6.9403 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -6.1406 -2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -4.7253 -2.1068 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6333 -4.1528 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -3.6341 -2.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 -4.1416 -3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 -5.3629 -3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5193 -3.4394 -3.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 -2.2760 -3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 -2.7903 -1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2344 -1.9071 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 -0.5860 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7836 0.5301 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2282 1.8240 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 1.7445 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 1.5826 -2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 1.5140 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 1.4357 -3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 1.3559 -3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 1.3359 -5.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 1.2277 -5.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 2.3051 -5.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 3.6939 -5.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 3.9658 -6.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 5.4568 -7.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 5.8938 -8.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 5.1891 -9.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 7.3885 -8.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -3.8348 -2.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -3.2229 -2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -3.5102 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -2.2803 -3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -1.5452 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -0.5461 -2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 0.1296 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 0.8557 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 1.5559 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 2.1902 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 2.8613 2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 4.0158 2.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 5.2437 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 6.3259 2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 7.6239 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 7.9565 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 7.1766 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 5.9108 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 5.2129 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 3.9613 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3140 3.2604 -2.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 2.8585 -3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.6093 10.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 2.7875 9.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 3.6426 8.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 1.3609 10.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 1.0050 8.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 2.2772 7.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 2.6631 8.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 0.3174 9.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.1821 7.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 0.9841 6.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 1.3614 8.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -1.4490 7.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -0.9966 8.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -0.0603 7.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -0.5024 5.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 -2.4572 7.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -2.7706 6.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -1.4803 6.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -1.9312 5.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 -3.7325 7.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 -3.5419 5.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -4.5240 6.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 -4.2437 4.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -6.6252 5.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -6.3526 6.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 -7.5511 4.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 -6.3066 3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 -4.8461 4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9726 -5.9764 5.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 -7.7273 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3022 -6.2150 3.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 -6.8626 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -5.3678 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6215 -8.2440 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6306 -6.7501 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1205 -5.7443 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7569 -7.3163 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -6.8215 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -6.9477 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 -9.2206 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -9.2105 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -8.5602 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -10.0337 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -6.3080 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -6.4904 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -4.8214 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 -4.9316 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 -3.3285 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -3.0571 -4.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 -4.1487 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 -1.5527 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8760 -1.7440 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 -3.2373 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1291 -3.7403 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4323 -2.5394 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3168 -1.7035 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 -0.7433 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2880 -0.2939 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3747 0.2686 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8985 0.7082 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5146 2.6078 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6741 2.0732 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 2.5833 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 0.8387 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 2.3837 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 0.6350 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 0.6036 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 2.3722 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 0.4625 -3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 2.2434 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 0.4439 -3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 2.2443 -3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 0.4345 -5.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 2.2529 -5.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 1.0624 -6.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.2611 -5.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 2.0005 -5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 2.2905 -3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 4.3481 -5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 4.0898 -5.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 3.4009 -7.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 3.7544 -7.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 5.6228 -6.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 6.0299 -6.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 5.6869 -8.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 4.2983 -9.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 5.9074 -10.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 4.9779 -9.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 7.9436 -8.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 7.7573 -8.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 7.7021 -9.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -1.5894 -3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -2.8907 -3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.1369 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 -2.3713 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 0.1872 -3.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 -1.0888 -3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 0.7283 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -0.6750 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 1.6448 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 0.1542 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 2.2855 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 0.7993 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 1.3329 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 2.8219 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 3.0807 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 2.0524 3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 3.6951 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 4.3329 3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 5.1642 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 5.5742 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 6.4006 3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 5.9055 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 8.3999 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 7.9881 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 8.1451 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 9.0255 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 7.7660 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 6.9525 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 6.1980 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 5.1877 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 5.8354 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 4.9190 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 3.2653 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 4.2198 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8240 3.9654 -3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 2.3894 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 2.9887 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 3.3816 -4.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 1.7785 -3.7502 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 49 51 1 0 26 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 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 25117 1 0 25118 1 0 26119 1 1 27120 1 0 27121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 50159 1 0 50160 1 0 50161 1 0 51162 1 0 51163 1 0 51164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 71198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END