HMDB0069905 RDKit 3D TG(i-24:0/21:0/19:0) 203202 0 0 0 0 0 0 0 0999 V2000 4.6859 5.6808 -5.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 6.2236 -4.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 5.8457 -5.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 4.3245 -5.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 3.9243 -5.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 2.4330 -5.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 1.7538 -6.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 0.2516 -6.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -0.5117 -7.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 -1.9897 -7.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -2.5322 -5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -4.0006 -5.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -4.4538 -4.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -5.9437 -4.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -6.6186 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -6.3874 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -6.6536 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -6.6947 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -5.6282 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 -4.3321 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -3.3641 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -3.7675 2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -2.0611 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -1.2083 2.2305 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2899 -1.1654 2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 -2.4747 2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -3.1846 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 -2.5177 1.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 -4.6329 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 -5.5436 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 -5.5200 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7759 -4.3963 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 -4.4970 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -3.8101 -3.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -2.3622 -3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -1.4877 -2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -0.8470 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 0.2852 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.1870 -2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.5954 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -0.4684 -2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -1.1686 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -1.1420 -2.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.2975 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 0.2758 -3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 1.7313 -3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 0.1800 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 0.3062 1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -0.0943 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -0.5463 3.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 0.0060 2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -0.3058 3.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -0.3184 3.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -0.6213 4.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 0.4739 5.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 0.2342 7.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 -0.9620 7.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 -0.9787 8.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -0.0714 9.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 1.3651 9.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 2.2192 8.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 2.0542 7.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.0258 6.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 3.0323 6.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 4.0492 5.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 4.0695 4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 5.0511 3.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 6.4438 3.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 7.4438 2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 7.4802 2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 8.5097 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 9.8936 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 8.1402 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 5.7884 -6.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 6.2833 -5.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 4.6455 -5.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 7.3403 -4.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 5.8670 -3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 6.2687 -4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 6.2185 -6.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 3.9467 -4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 3.8861 -5.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 4.3079 -4.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 4.3824 -6.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 2.0390 -4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 2.1513 -5.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 2.1043 -7.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 1.9137 -6.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 0.0578 -6.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -0.0459 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -0.1382 -8.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -0.2807 -7.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -2.2593 -7.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -2.5266 -7.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -2.0557 -5.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -2.2720 -5.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -4.5964 -6.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -4.3150 -5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -3.9592 -3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -4.1700 -4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -6.3858 -5.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -6.2292 -4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -7.7674 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -6.4481 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -5.3593 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 -7.0597 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -7.6561 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -5.9564 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -7.0147 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -7.6792 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -5.9198 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -5.4302 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 -3.9804 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -4.4856 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -1.7504 3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -0.5116 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -0.7088 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -4.9407 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 -4.9452 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 -5.5320 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 -6.6224 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -5.5253 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 -6.4727 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -4.4981 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 -3.4721 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 -4.1120 -3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3853 -5.5988 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -4.2937 -4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 -3.8874 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 -1.9751 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -2.5145 -4.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 -1.8644 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 -0.5534 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -0.5029 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 -1.5866 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.9208 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 1.0412 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 1.2367 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -0.2347 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.6528 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -0.1403 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -0.9308 -3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 0.5953 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -2.1739 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.5470 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -1.7768 -3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -1.5162 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 0.7969 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 0.7876 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -0.2431 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -0.2025 -4.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 2.2171 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 2.3184 -3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 1.7774 -3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 0.6648 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 0.7363 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -0.6629 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 1.0432 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -1.2612 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 0.5649 4.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 -1.0124 2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 0.6987 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -1.6152 5.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -0.6943 4.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 1.4169 5.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 0.6123 5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 1.1602 7.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7643 0.0214 6.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 -1.0527 8.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -1.8760 7.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -2.0315 8.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -1.0288 7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 -0.3961 9.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -0.4241 10.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 1.6883 10.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.7023 9.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 2.3028 7.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 3.2951 8.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 1.0243 7.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 2.2110 8.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 4.0408 7.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 2.8580 5.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 2.0396 5.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 3.3804 7.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 3.7020 4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 5.0616 5.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 3.0667 4.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 4.3626 5.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 4.8002 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 4.9912 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 6.4797 4.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 6.7356 4.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 7.3052 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 8.4877 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 7.7452 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 6.4792 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0361 8.5118 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 9.8970 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 10.6358 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 10.2615 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 7.4900 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 9.0945 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 7.7698 0.0238 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 24 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 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 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 2 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 24115 1 1 25116 1 0 25117 1 0 29118 1 0 29119 1 0 30120 1 0 30121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 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 46154 1 0 47155 1 0 47156 1 0 51157 1 0 51158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 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