HMDB0118748 RDKit 3D CL(8:0/12:0/14:0/20:0) 204203 0 0 0 0 0 0 0 0999 V2000 8.2905 -3.6139 5.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -4.0209 4.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9177 -5.5239 4.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 -5.9334 2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5468 -7.4348 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9367 -7.8888 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 -7.6026 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 -8.3492 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -7.9981 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -8.6937 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 -8.1965 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -8.7789 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -8.0739 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -8.4526 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -7.6715 -3.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -6.2166 -2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 -5.2622 -3.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -3.8311 -3.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -3.4654 -3.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -2.1110 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -1.3821 -2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -1.5730 -2.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.3296 -2.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4283 0.7535 -2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.0379 -4.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 2.1858 -4.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 2.8030 -4.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 2.5783 -5.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 3.9725 -6.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 4.9973 -5.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 6.3603 -5.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 7.5171 -4.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 7.8218 -4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 6.8724 -2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 7.2020 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 7.2321 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 5.8800 -3.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 5.8003 -4.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 6.0661 -3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 5.9305 -4.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.4793 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.2203 0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -1.5019 1.5507 P 0 0 0 0 0 5 0 0 0 0 0 0 4.6078 -2.6509 1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 -0.1492 2.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.8215 2.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -3.1582 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -3.5743 3.8914 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3108 -2.8642 5.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -3.5239 3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -4.0670 4.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -4.0198 3.3290 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6117 -4.5930 4.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 -4.9711 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 -2.4533 2.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -2.4966 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 -1.0776 1.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4247 -0.5312 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 -0.3426 1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 0.5805 2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 1.2399 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.8902 3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 2.1197 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 2.5656 3.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 1.5148 3.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.9056 4.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 3.0928 4.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 4.4356 4.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 -1.1507 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 -0.4497 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8268 0.2158 2.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1089 -0.4367 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 0.6869 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7271 2.0280 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5765 3.1044 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3158 4.4632 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4156 4.9320 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1427 6.2852 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9844 7.3464 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7157 8.7179 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4583 8.7585 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 10.1829 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 -4.4064 6.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -2.7075 5.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -3.3888 6.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8027 -3.7443 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5368 -3.4583 4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 -6.0215 4.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7446 -5.7309 5.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 -5.6718 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2221 -5.4102 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4271 -7.6092 3.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7037 -7.9976 3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8775 -7.3707 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1425 -8.9692 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1912 -8.0522 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 -6.5425 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2587 -8.1399 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8187 -9.4251 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 -8.2995 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 -6.8983 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -9.7770 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 -8.5024 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -8.5565 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 -7.1070 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -9.8518 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -8.6066 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -6.9945 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -8.2974 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -9.5172 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 -8.1542 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -7.9256 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -7.9545 -3.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -5.9915 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -6.0189 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -5.3647 -3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -5.3356 -4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -3.1822 -3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 -3.6918 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -4.2018 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -3.4139 -4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 0.0754 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 1.6828 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 0.6071 -3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 2.5386 -5.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 1.8259 -6.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 4.1643 -7.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 3.9981 -6.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 4.7391 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 4.9003 -5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 6.5793 -6.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 6.3492 -6.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 8.4776 -5.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 7.3936 -4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 8.8482 -3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 7.9633 -4.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 6.9018 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 5.8408 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 6.4673 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 8.1974 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 8.0731 -3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 7.3797 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 5.1201 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 5.5443 -4.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 4.8177 -4.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 6.5484 -5.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 5.3186 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 7.1223 -3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6087 6.3528 -3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 4.8859 -4.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 6.5378 -5.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -1.1038 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 0.5013 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 -0.3276 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -3.7185 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -3.3928 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -4.6506 4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -3.4435 5.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -2.4296 3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -4.0019 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -5.4053 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -3.0415 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 -3.0275 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 -0.4815 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 -1.2080 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 0.4235 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 0.0138 3.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 1.0948 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 2.9280 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 1.9786 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 2.9037 4.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 3.4329 3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 1.3020 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 0.5528 4.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 1.0223 4.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 2.0481 5.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 3.1520 5.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 2.8851 3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 4.4947 5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 5.1831 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 4.9341 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1154 -1.3813 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9861 -0.3198 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9285 0.8147 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1840 0.4916 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6071 2.2880 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 1.9789 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4781 3.1960 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 2.8447 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3903 4.4194 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1507 5.1463 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3775 5.0048 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5632 4.2077 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9624 6.5986 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2245 6.2485 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8954 7.4264 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 7.0329 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6080 9.0258 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 9.4331 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 8.1207 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 8.4412 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5196 10.8431 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 10.3780 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 10.3200 2.2658 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 2 0 26 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 23 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 52 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 2 0 60 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 57 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 1 83 1 0 1 84 1 0 1 85 1 0 2 86 1 0 2 87 1 0 3 88 1 0 3 89 1 0 4 90 1 0 4 91 1 0 5 92 1 0 5 93 1 0 6 94 1 0 6 95 1 0 7 96 1 0 7 97 1 0 8 98 1 0 8 99 1 0 9100 1 0 9101 1 0 10102 1 0 10103 1 0 11104 1 0 11105 1 0 12106 1 0 12107 1 0 13108 1 0 13109 1 0 14110 1 0 14111 1 0 15112 1 0 15113 1 0 16114 1 0 16115 1 0 17116 1 0 17117 1 0 18118 1 0 18119 1 0 19120 1 0 19121 1 0 23122 1 1 24123 1 0 24124 1 0 28125 1 0 28126 1 0 29127 1 0 29128 1 0 30129 1 0 30130 1 0 31131 1 0 31132 1 0 32133 1 0 32134 1 0 33135 1 0 33136 1 0 34137 1 0 34138 1 0 35139 1 0 35140 1 0 36141 1 0 36142 1 0 37143 1 0 37144 1 0 38145 1 0 38146 1 0 39147 1 0 39148 1 0 40149 1 0 40150 1 0 40151 1 0 41152 1 0 41153 1 0 45154 1 0 47155 1 0 47156 1 0 48157 1 1 49158 1 0 50159 1 0 50160 1 0 54161 1 0 56162 1 0 56163 1 0 57164 1 1 58165 1 0 58166 1 0 62167 1 0 62168 1 0 63169 1 0 63170 1 0 64171 1 0 64172 1 0 65173 1 0 65174 1 0 66175 1 0 66176 1 0 67177 1 0 67178 1 0 68179 1 0 68180 1 0 68181 1 0 72182 1 0 72183 1 0 73184 1 0 73185 1 0 74186 1 0 74187 1 0 75188 1 0 75189 1 0 76190 1 0 76191 1 0 77192 1 0 77193 1 0 78194 1 0 78195 1 0 79196 1 0 79197 1 0 80198 1 0 80199 1 0 81200 1 0 81201 1 0 82202 1 0 82203 1 0 82204 1 0 M END