HMDB0070717 RDKit 3D TG(i-22:0/a-25:0/i-17:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -2.1046 8.0631 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 7.4673 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 7.0893 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3503 6.5010 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 6.0448 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 5.5297 3.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 6.6701 4.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7650 6.1558 5.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 5.1021 6.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 5.6220 7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 4.5185 8.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 3.3844 7.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 3.8467 6.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 2.8415 5.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 2.2232 4.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 1.3918 4.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 0.9155 3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0787 0.1160 2.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -0.2279 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7182 -1.0557 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 -2.4407 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -3.2206 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -3.3036 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 -3.9767 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -3.8276 -2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 -4.4986 -3.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -2.8924 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -2.5021 -4.4121 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9422 -1.0241 -4.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -0.3392 -5.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 1.0401 -5.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 1.4857 -4.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 2.0454 -6.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 1.7562 -7.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 1.5875 -7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 0.4877 -7.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 0.5008 -7.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -0.5578 -6.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -0.4361 -5.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 0.8867 -4.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 0.9574 -3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 0.8218 -2.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.8938 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -0.1803 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -0.0472 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -1.0813 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -0.9182 2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 -1.9226 3.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -1.7370 5.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 -2.6833 5.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 -2.4866 5.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -1.0510 5.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -3.4649 6.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -2.6213 -4.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -3.8546 -4.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -4.9559 -5.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -4.7383 -6.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -6.2813 -4.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -6.3050 -3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -5.3433 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -5.5369 -2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -4.5729 -2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -4.6816 -2.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 -3.6642 -2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -2.2526 -2.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -1.2009 -2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -1.2567 -3.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -0.1536 -3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 -0.2288 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5992 -1.4916 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1021 -1.5198 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0428 -0.3960 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7934 -2.8362 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 7.2288 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 8.6709 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 8.6505 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 6.5264 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 8.1622 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 7.9895 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 7.1665 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3373 6.2710 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 5.5220 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 5.2174 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 6.5142 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 5.0803 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 4.7708 4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0902 7.3878 3.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 7.1651 4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5744 5.7386 4.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1279 7.0134 5.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 4.2125 5.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1766 4.8163 6.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7314 6.4434 7.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 6.0278 6.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 4.8832 8.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 4.0163 8.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 2.9768 6.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 2.6091 8.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 4.2921 7.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 4.7471 5.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 2.0082 6.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 3.3554 5.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 3.0805 3.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 1.7070 4.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 0.5610 5.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 2.0059 4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 1.8087 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1472 0.3415 3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -0.7833 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 0.7713 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 0.7800 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -0.5669 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -1.2092 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 -0.5084 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 -2.3232 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 -3.0432 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -4.2677 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 -2.8816 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -3.8155 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 -2.2734 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -5.0663 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 -3.6053 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 -3.0516 -5.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -0.7903 -3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -0.4859 -3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1694 2.4655 -6.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 2.9850 -6.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 2.6429 -8.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 0.8563 -8.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 1.3912 -9.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 2.5589 -7.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -0.5131 -7.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 0.7219 -6.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 0.3099 -8.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 1.5088 -7.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -1.5939 -7.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -0.5901 -7.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -1.2605 -4.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.4637 -4.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 1.0292 -5.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.7420 -5.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 0.1172 -3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 1.9404 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -0.0392 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 1.7348 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 0.7132 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 1.8930 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -1.1785 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 0.0573 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 0.9725 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -0.2574 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -2.0923 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -0.8532 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.1325 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -1.0429 3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -1.8821 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -2.9380 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -1.9295 5.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -0.6950 5.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -2.4418 6.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 -3.7213 5.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -2.6442 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -0.7427 6.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -0.4288 5.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 -0.9751 6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 -3.1220 6.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -4.4845 5.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -3.5891 7.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -2.2359 -5.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 -1.8440 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -7.0419 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -6.5935 -5.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -6.1311 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -7.3341 -3.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -4.3073 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -5.6387 -4.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -5.2971 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -6.5913 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -4.8069 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -3.5659 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -4.5493 -4.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -5.6817 -2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -3.8208 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -3.7708 -3.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -2.0603 -3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -2.0533 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -0.2182 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5845 -1.2337 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 -2.2311 -3.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 -0.9937 -4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 0.8280 -3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1425 -0.1012 -3.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 -0.0243 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6031 0.6025 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 -1.6218 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 -2.3557 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2143 -1.3858 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6145 0.6039 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3072 -0.3904 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9503 -0.5129 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5157 -3.2592 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8846 -2.6510 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5233 -3.5954 -0.5818 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 3 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 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 28 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 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 71 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 4 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 22117 1 0 22118 1 0 23119 1 0 23120 1 0 24121 1 0 24122 1 0 28123 1 6 29124 1 0 29125 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 49159 1 0 50160 1 0 50161 1 0 51162 1 0 52163 1 0 52164 1 0 52165 1 0 53166 1 0 53167 1 0 53168 1 0 54169 1 0 54170 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 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END