HMDB0070053 RDKit 3D TG(i-24:0/21:0/14:0) 188187 0 0 0 0 0 0 0 0999 V2000 -8.5352 -0.0497 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9639 0.9640 -3.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4703 2.1533 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 3.1981 -3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4131 4.4067 -2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 4.1354 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 3.6101 -2.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 3.3824 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 2.9079 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 2.6979 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 2.2715 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 2.1156 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 1.7482 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 0.4291 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 0.3615 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -0.8606 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 -0.8883 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -1.0261 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 -2.4377 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 -2.5408 3.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -1.8081 3.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -1.6444 2.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 -1.2823 4.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 -0.6356 4.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8712 0.8445 5.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 1.5168 5.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 1.4074 4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 0.6323 3.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 2.1274 4.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.3320 5.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 1.9283 5.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 2.0224 4.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 0.6548 3.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 0.7992 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -0.5496 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -0.3227 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -1.5797 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -2.4743 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -2.1166 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -0.9524 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.8535 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -1.3367 6.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.9408 6.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -1.6171 7.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -2.5457 8.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -1.4258 8.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -1.9202 7.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -3.3374 6.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -3.7993 5.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 -5.2901 5.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 -5.8328 4.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -5.4139 3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 -6.2305 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -6.2127 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -4.9921 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 -5.4439 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -4.6192 -2.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -4.0081 -3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -3.4145 -4.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -2.8242 -5.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 -1.5925 -4.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -0.3936 -4.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 0.8468 -4.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 2.0455 -4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3512 -3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 3.9675 -4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 3.1814 -4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 4.4172 -6.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0182 0.0638 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4904 -1.0822 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 0.1773 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 0.4543 -3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8063 1.2066 -4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3257 2.6090 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6435 1.8775 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 2.7318 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7395 3.5496 -4.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 5.2342 -3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3005 4.7736 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 5.1058 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 3.4957 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 2.6512 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 4.3679 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 4.3246 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 2.6450 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 2.0268 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 3.7551 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.9743 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 3.6833 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 1.3468 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 3.0667 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 3.1113 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 1.4329 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 2.5314 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 1.7450 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 0.2419 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -0.4070 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 1.2683 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 0.4644 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -0.7977 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 -1.7606 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1170 -1.7176 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 0.0481 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -0.9028 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.3287 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 -2.7789 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -3.1763 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 -2.1133 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -3.6064 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 -0.8339 4.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 1.1296 5.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 1.1758 4.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 3.1124 4.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 2.3130 3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 1.2414 6.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 0.3061 4.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 2.9514 5.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 1.2728 6.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 2.6727 3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 2.4642 4.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 0.1181 4.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 0.0427 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 1.3536 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.3850 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -1.1489 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 -1.0988 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 0.4769 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0681 0.1449 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 -1.3920 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2233 -2.0886 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 -3.4786 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -2.7921 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -1.9879 -2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -3.0219 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 0.0270 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -1.0447 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -0.2045 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -0.4110 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.8267 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -2.4419 5.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -1.2445 6.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -0.2866 8.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -1.7943 9.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -1.7614 8.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -1.2212 6.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -3.5798 6.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 -3.9866 7.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -3.5336 6.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -3.3613 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -5.7370 6.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -5.4966 5.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -6.9544 4.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -5.5836 4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -4.3589 3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 -5.6153 2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -5.8936 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -7.2691 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -6.6573 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -7.0137 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 -4.6327 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 -4.2178 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -6.3961 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -5.9593 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 -5.2496 -3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -3.8137 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -3.2513 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -4.8265 -3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -2.6891 -4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -4.2888 -5.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -3.6724 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -2.6303 -6.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -1.6632 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -1.3443 -5.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -0.4795 -3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 -0.2301 -5.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.0188 -5.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 0.6974 -3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 2.0748 -5.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 1.8272 -3.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 3.2800 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 4.0662 -3.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 4.9334 -4.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 3.8558 -4.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 2.4793 -3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 2.7014 -5.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 4.8260 -6.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 5.2017 -6.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 3.5835 -6.7437 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 40 41 1 0 24 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 24110 1 6 25111 1 0 25112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 49148 1 0 49149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END