HMDB0117134 RDKit 3D CL(8:0/8:0/a-15:0/18:0) 189188 0 0 0 0 0 0 0 0999 V2000 -3.4967 4.4024 3.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 5.8324 3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 6.1130 4.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 7.5768 4.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 8.0591 2.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 9.5556 2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 10.1293 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 9.7178 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 9.8850 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 9.0439 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 9.4799 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 9.4486 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 8.2544 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 7.2106 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 6.3841 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 5.4817 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 4.6753 2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 3.7151 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 3.7222 0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 2.7671 2.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 1.8497 2.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0540 1.9018 3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 0.9561 3.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 1.0995 2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 2.1043 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 0.0954 1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 0.7008 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -0.1259 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 -1.2760 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -2.4151 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 -3.2061 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -4.3077 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -5.2527 2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -6.0193 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 -6.9889 3.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -6.3937 4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 -5.4044 4.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 -7.5451 5.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 -8.2231 5.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 0.4275 2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 0.2685 1.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -1.3165 1.6989 P 0 0 0 0 0 5 0 0 0 0 0 0 2.1229 -2.2340 1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 -1.7852 3.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.4237 0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -2.6307 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -2.7819 -0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9961 -4.0424 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -2.9652 -1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 -3.9927 -1.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 -4.3672 -2.8355 P 0 0 0 0 0 5 0 0 0 0 0 0 4.3970 -5.8624 -3.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -3.4998 -4.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -4.0334 -2.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -4.9101 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -4.7343 -3.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1385 -3.4409 -3.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -2.2715 -3.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 -1.6731 -3.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -2.1304 -4.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -0.4235 -3.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 0.8200 -3.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 2.0208 -3.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 3.3256 -3.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 3.5001 -5.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 3.4377 -5.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 3.6394 -7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -5.7596 -4.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -6.6955 -3.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -6.6769 -2.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -7.7174 -4.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -7.4634 -5.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 -7.4303 -3.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -8.7323 -3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 -8.5637 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 -9.7909 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7716 -9.5175 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 4.2570 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 3.6602 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 4.1731 4.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 6.4363 4.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 6.1654 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 5.8052 5.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 5.5583 3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 7.6739 4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 8.1546 4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 7.9332 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 7.5483 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 9.8950 3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 10.0092 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 11.2684 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 10.0973 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 8.6289 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 10.2225 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 10.9618 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 9.6864 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 7.9537 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 9.2384 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 10.5775 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 9.0117 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 10.1996 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 10.0636 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 7.8622 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 8.6262 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 6.4911 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 7.7017 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 5.6572 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 6.8644 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 5.9686 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 4.7252 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 4.1384 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 5.3313 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 2.0397 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 2.9067 3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 1.6739 4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 0.0065 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -0.8504 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 1.1780 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 1.5618 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -0.3552 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 0.5894 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 -1.6848 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.8498 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -2.2181 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -3.1687 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -2.6140 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -3.6937 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -4.9105 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -3.8756 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 -4.8158 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -6.0354 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -6.5693 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -5.3311 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -7.7147 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 -7.5667 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -5.8589 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 -5.4922 3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 -5.5489 5.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 -4.3500 4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -7.2123 6.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -8.2898 5.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 -9.0050 4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 -7.5203 4.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8902 -8.7275 5.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 0.1442 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -0.2648 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 -1.6105 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 -3.4403 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 -2.7869 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -1.9720 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 -4.7007 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -2.0677 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 -3.2998 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -2.6784 -3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -5.9641 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -4.7938 -4.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -4.9442 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -3.4701 -3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 -3.3553 -5.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -0.4242 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -0.4452 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 0.7731 -4.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 0.8225 -3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 1.9766 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 1.9638 -3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 3.4440 -3.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 4.1304 -3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 4.5369 -5.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 2.8333 -5.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 4.1948 -4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 2.4359 -5.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 4.6908 -7.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 3.3084 -7.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 2.9693 -7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 -7.7096 -5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -8.7496 -4.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -6.4494 -5.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -8.1947 -5.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -7.3367 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -6.6023 -3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -8.9747 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -9.5515 -3.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -8.3734 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -7.7013 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 -10.6568 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -10.0249 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -8.9680 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 -10.4441 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 -8.8957 -0.2359 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 2 0 24 26 1 0 26 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 36 38 1 0 38 39 1 0 21 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 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 2 0 59 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 56 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 0 2 82 1 0 3 83 1 0 3 84 1 0 4 85 1 0 4 86 1 0 5 87 1 0 5 88 1 0 6 89 1 0 6 90 1 0 7 91 1 0 7 92 1 0 8 93 1 0 8 94 1 0 9 95 1 0 9 96 1 0 10 97 1 0 10 98 1 0 11 99 1 0 11100 1 0 12101 1 0 12102 1 0 13103 1 0 13104 1 0 14105 1 0 14106 1 0 15107 1 0 15108 1 0 16109 1 0 16110 1 0 17111 1 0 17112 1 0 21113 1 6 22114 1 0 22115 1 0 26116 1 0 26117 1 0 27118 1 0 27119 1 0 28120 1 0 28121 1 0 29122 1 0 29123 1 0 30124 1 0 30125 1 0 31126 1 0 31127 1 0 32128 1 0 32129 1 0 33130 1 0 33131 1 0 34132 1 0 34133 1 0 35134 1 0 35135 1 0 36136 1 0 37137 1 0 37138 1 0 37139 1 0 38140 1 0 38141 1 0 39142 1 0 39143 1 0 39144 1 0 40145 1 0 40146 1 0 44147 1 0 46148 1 0 46149 1 0 47150 1 6 48151 1 0 49152 1 0 49153 1 0 53154 1 0 55155 1 0 55156 1 0 56157 1 1 57158 1 0 57159 1 0 61160 1 0 61161 1 0 62162 1 0 62163 1 0 63164 1 0 63165 1 0 64166 1 0 64167 1 0 65168 1 0 65169 1 0 66170 1 0 66171 1 0 67172 1 0 67173 1 0 67174 1 0 71175 1 0 71176 1 0 72177 1 0 72178 1 0 73179 1 0 73180 1 0 74181 1 0 74182 1 0 75183 1 0 75184 1 0 76185 1 0 76186 1 0 77187 1 0 77188 1 0 77189 1 0 M END