HMDB0117544 RDKit 3D CL(8:0/10:0/i-12:0/i-19:0) 189188 0 0 0 0 0 0 0 0999 V2000 4.5063 -4.9423 -6.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -4.7551 -4.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 -3.9134 -3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -2.5248 -4.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -1.8085 -4.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 -0.4081 -5.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 0.2243 -5.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 1.6145 -6.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 2.2057 -6.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 2.3062 -5.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 2.3432 -4.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 2.3524 -5.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 2.4444 -4.2088 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4435 1.0640 -4.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 0.9768 -2.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -0.2667 -2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.2179 -3.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 -0.4858 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 -1.9200 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8881 -2.6148 -2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2003 -2.2377 -2.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3709 -2.3228 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4448 -1.4667 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4407 0.0026 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 3.5406 -4.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 3.6903 -3.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 4.9537 -3.7187 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9660 4.3101 -4.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 5.9084 -4.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 5.9067 -2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 5.3609 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 6.2849 -0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3590 7.4805 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 5.6524 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 5.4424 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 4.7310 2.4627 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.3891 3.8854 3.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 5.9888 3.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 3.8682 1.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 2.4978 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 1.8644 1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0918 2.4344 2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 2.0749 1.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 2.5521 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 3.3087 3.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8475 2.1808 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 3.0346 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 4.4858 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3731 5.3666 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 6.8382 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 7.7017 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 9.1794 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 9.5331 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 11.0217 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 11.8223 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 11.2200 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 0.4975 1.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -0.3066 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 0.2104 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.7605 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -2.5674 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -4.0074 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -4.9471 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 -6.3597 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -6.7270 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -6.7537 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -7.0588 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -5.9458 2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -6.1317 4.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -4.8946 5.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -4.5292 4.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 -5.3284 4.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 -5.6037 6.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -6.4642 7.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -7.9022 6.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -8.4788 6.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -8.7007 7.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5864 -5.0659 -5.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 -5.8404 -6.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -4.0328 -6.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -5.7454 -4.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -4.3595 -5.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -3.8636 -2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -4.4046 -3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -2.6446 -5.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -2.0168 -3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -1.6275 -3.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.3627 -5.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.4155 -6.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 0.2458 -4.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 0.2612 -4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 -0.4337 -6.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.5091 -7.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 2.2161 -5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 1.5877 -7.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 3.1996 -6.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 2.6000 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 0.3700 -3.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 0.7166 -4.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 0.2332 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 -0.2086 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 -2.4393 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 -2.1124 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 -2.8260 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 -3.7069 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 -1.2688 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4306 -2.9842 -3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4367 -3.4094 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3413 -2.1860 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7342 -1.7352 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4875 -1.6541 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9195 0.5866 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9368 0.1289 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4776 0.4014 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 4.4967 -4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 3.4450 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 5.8761 -5.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 4.3830 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 5.1162 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 6.4502 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 7.2838 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 6.3954 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 4.7193 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 6.7407 2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 2.2595 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 2.1559 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 2.2275 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 3.5387 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 2.1383 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 2.3488 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 1.1195 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 2.8530 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 2.7655 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 4.7139 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 4.7968 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 5.1570 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 5.1737 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 7.0548 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 7.0338 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 7.4864 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6102 7.4566 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 9.7800 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 9.4150 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 9.0079 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 9.1587 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 11.2699 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 11.1355 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 12.6210 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 12.2856 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 12.2308 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 11.1543 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 10.4408 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -2.1801 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -2.0138 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 -2.4596 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -2.1928 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -4.3084 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -4.2042 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -4.9485 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -4.7013 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -6.4487 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -7.0564 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -6.1719 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 -7.8048 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -7.5732 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -5.8155 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -7.1140 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -8.0177 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -5.8035 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -4.9566 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -7.0527 4.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -6.1637 4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -4.8745 6.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 -4.0071 4.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -4.1791 3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -3.4984 5.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -4.7827 4.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -6.2749 4.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -4.5920 6.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -5.9555 6.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -6.5413 8.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -6.0862 7.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -8.0337 5.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 -7.9456 5.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -9.5208 6.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 -8.4437 7.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -8.3664 8.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -8.6631 7.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -9.7788 7.6794 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 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 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 54 56 1 0 41 57 1 0 57 58 1 0 58 59 2 0 58 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 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 75 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 13 97 1 1 14 98 1 0 14 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 22108 1 0 22109 1 0 23110 1 0 23111 1 0 24112 1 0 24113 1 0 24114 1 0 25115 1 0 25116 1 0 29117 1 0 31118 1 0 31119 1 0 32120 1 1 33121 1 0 34122 1 0 34123 1 0 38124 1 0 40125 1 0 40126 1 0 41127 1 6 42128 1 0 42129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 60153 1 0 60154 1 0 61155 1 0 61156 1 0 62157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 68169 1 0 68170 1 0 69171 1 0 69172 1 0 70173 1 0 70174 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 76184 1 0 76185 1 0 76186 1 0 77187 1 0 77188 1 0 77189 1 0 M END