HMDB0109355 RDKit 3D TG(18:0/i-22:0/i-16:0) 179178 0 0 0 0 0 0 0 0999 V2000 1.9307 -2.2190 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -3.2626 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -3.3592 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -3.6995 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -2.7167 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -3.1187 -2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -2.0502 -3.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -2.2585 -4.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 -3.4786 -4.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1919 -3.7576 -3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 -3.8756 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9124 -4.2324 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -4.3508 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 -3.0690 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -3.1604 2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -1.8346 2.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -1.9609 4.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -0.7866 4.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -0.6750 6.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 0.2965 4.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 1.3677 4.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 2.4445 3.8331 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9389 1.8544 2.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 2.8580 2.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 2.5429 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 1.3414 0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 3.6188 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 3.4659 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 3.4035 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 3.4098 -3.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 2.3625 -4.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 0.9650 -3.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -0.0056 -4.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -0.1505 -5.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -1.1501 -6.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 -1.4115 -6.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -2.0080 -5.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -2.2086 -5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 -2.8146 -4.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 -1.9958 -3.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4336 -3.0285 -5.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 3.4488 4.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 4.7895 4.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 5.0152 3.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 5.8619 5.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 6.2823 5.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 5.4472 5.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 4.2590 4.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 3.5584 5.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 2.4174 4.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 2.5225 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 3.0047 2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 2.9488 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 3.3904 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 3.5264 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 2.3575 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 1.6485 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3224 0.5260 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2173 -0.1058 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4598 -0.6916 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 -1.7822 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -2.3322 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 -3.4281 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -4.4932 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 -2.9336 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -1.7960 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -2.6011 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -1.3675 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -4.2800 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -3.0712 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -2.4099 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -4.1326 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -3.7688 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -4.7416 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -2.6944 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -1.7282 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -3.1527 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -4.1212 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -1.7127 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -1.1342 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.9955 -5.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -1.3969 -4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 -3.3895 -5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -4.4037 -4.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -2.8996 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 -4.6760 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8946 -4.5847 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 -2.8463 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 -3.4462 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3540 -5.1710 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 -4.6517 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -5.1977 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 -2.7710 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -2.2944 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -3.9375 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 -3.3019 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -1.5266 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -1.0903 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -2.9039 4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -2.1286 5.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 1.7499 5.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 0.8931 5.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 2.9324 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 1.0906 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 1.2914 3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 3.6513 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 4.6208 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 2.5441 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 4.3018 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 4.2859 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 2.5151 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 3.5454 -3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 4.4031 -3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 2.4288 -4.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 2.5995 -5.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 0.6496 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 0.9823 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 0.3005 -5.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -1.0180 -4.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -0.5635 -4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 0.8030 -5.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -2.1174 -5.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -0.7229 -7.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.4866 -6.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -2.1423 -7.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -1.3130 -4.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -3.0002 -5.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -1.2997 -6.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -2.9401 -6.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 -3.8261 -4.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -2.6743 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -1.1469 -3.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -1.6144 -3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 -2.4060 -5.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3960 -2.7120 -6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 -4.1029 -5.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 6.8126 4.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 5.7983 6.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 7.2690 5.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 6.7141 4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 5.1108 6.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 6.0913 5.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 3.5694 4.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.6984 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 3.2112 6.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 4.3298 5.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 1.8273 5.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 1.6076 4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 1.4424 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 3.0054 3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 2.3106 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 4.0189 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 1.9297 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0864 3.6529 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 4.3554 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 2.6557 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 4.2535 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 4.0796 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2071 2.5931 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 1.6198 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1913 2.3284 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9101 1.0437 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 -0.1832 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9640 1.0141 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8632 -0.9067 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8904 0.6816 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 -1.1416 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9089 0.0116 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 -2.5867 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -1.4073 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1084 -1.5128 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4366 -2.7302 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -3.9345 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 -4.5374 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -5.4938 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9606 -4.3199 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 -2.1449 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -2.5063 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -3.7456 -0.0929 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 2 0 18 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 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 39 41 1 0 22 42 1 0 42 43 1 0 43 44 2 0 43 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 52 53 1 0 53 54 1 0 54 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 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 21101 1 0 21102 1 0 22103 1 6 23104 1 0 23105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 40131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 41136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END