HMDB0069459 RDKit 3D TG(i-24:0/i-21:0/i-19:0) 203202 0 0 0 0 0 0 0 0999 V2000 0.5124 8.3254 -6.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 7.1699 -5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 6.5161 -5.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 7.6246 -4.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 8.4106 -4.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 7.7341 -4.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 6.5200 -4.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 6.7942 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 5.5473 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 5.8092 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 6.1079 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 4.9196 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 5.1752 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 3.8586 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 3.9802 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 2.6317 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 2.6880 2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 1.2689 2.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 1.0136 3.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 1.4210 2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 0.7131 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9493 0.9686 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9295 0.2577 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7111 -1.1984 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 -1.8102 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7621 -1.8637 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5331 -3.2003 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -3.6312 0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4807 -3.7608 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -4.5157 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -4.8125 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -4.4404 -2.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -5.5922 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -6.3778 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 -7.0581 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -7.8351 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -8.4875 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -7.4717 2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 -8.1266 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -7.0833 3.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 -7.8395 4.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 -6.9484 5.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 -6.0953 3.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -6.9442 2.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -6.1788 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6294 -5.4136 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.3524 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -3.6605 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2899 -3.0555 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -2.5347 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -2.9084 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -3.3804 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 -4.6149 2.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -2.4869 3.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -3.1398 4.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -3.6802 3.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -2.5336 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -3.1424 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -2.1435 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -1.5069 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -0.4945 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 0.1057 -2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 1.0908 -3.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 1.7595 -3.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 2.5676 -3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 3.6624 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 4.5292 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 5.2588 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 6.0992 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 6.8925 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5768 6.0430 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7239 6.9453 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1550 5.1608 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 8.6423 -7.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 7.9736 -7.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 9.1872 -6.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 6.3940 -6.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 7.3762 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 5.8169 -6.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 6.0835 -4.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 6.7208 -3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 8.2580 -3.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 9.3993 -4.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 8.6863 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 7.4456 -5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 8.5127 -4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 5.7578 -4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 6.1288 -4.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 7.5877 -2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 7.2246 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 4.6933 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 5.3051 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 4.8822 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 6.6031 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 6.3484 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 6.9831 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 4.0951 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 4.4622 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 5.4939 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 5.9643 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 3.3230 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 3.2062 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 4.4373 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 4.6744 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.0390 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 2.0984 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 3.2003 3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 3.2310 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 0.6773 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 0.8147 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 1.5379 4.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 -0.0774 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 2.5157 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 1.3095 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3832 -0.3204 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 1.1173 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8411 0.7025 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9799 2.0656 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8534 0.4986 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 0.6546 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 -3.4663 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1184 -3.8127 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 -4.6992 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -4.2985 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -2.7635 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 -4.9546 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -6.3069 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -7.2488 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -5.8244 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -7.7835 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -6.2951 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -8.6689 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -7.2045 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -9.2213 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -9.0393 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -6.6546 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -7.0223 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 -8.8289 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -8.6927 4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -6.4102 4.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -6.4533 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -8.4425 5.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 -8.5700 3.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -6.2345 5.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 -7.5312 5.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 -5.4513 4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -5.4402 3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4748 -7.5633 3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 -7.6990 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1233 -6.8996 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 -5.4622 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4299 -4.9073 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1504 -6.1605 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 -4.8195 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -3.6275 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -4.3958 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 -2.5159 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8423 -3.8213 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 -2.3429 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 -1.5353 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.6058 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -2.6018 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -2.1528 4.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -1.5435 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -3.9900 4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -2.4555 4.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -4.0072 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -4.4675 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -2.0597 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -1.7413 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -3.9598 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -3.6235 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -1.4338 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -2.7592 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -1.0190 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -2.3218 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -1.0343 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 0.2868 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 0.5686 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -0.6829 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.5169 -4.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 1.8598 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 0.9635 -4.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 2.4408 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 2.9487 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 1.8682 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 4.2281 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 3.1419 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 3.9641 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 5.3407 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 5.9326 -2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 4.5871 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 6.8439 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 5.5156 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 7.6759 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8444 7.4230 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2666 5.4371 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4857 7.4659 -3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8888 7.6889 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6550 6.3522 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7482 4.3898 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 4.6577 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 5.7267 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 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 48 50 1 0 28 51 1 0 51 52 1 0 52 53 2 0 52 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 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 3 78 1 0 3 79 1 0 3 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 27121 1 0 27122 1 0 28123 1 1 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 49157 1 0 49158 1 0 49159 1 0 50160 1 0 50161 1 0 50162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 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