HMDB0119650 RDKit 3D CL(8:0/13:0/a-13:0/i-18:0) 198197 0 0 0 0 0 0 0 0999 V2000 3.3141 -4.8611 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -5.2544 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -4.8637 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5747 -3.3713 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 -3.0339 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -1.5414 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -0.7281 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 0.7739 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.4895 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 3.0066 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 3.3644 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 4.8510 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 4.8906 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 4.6824 2.9506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 5.1352 1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 5.1129 3.2132 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6715 3.8272 3.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 3.7529 2.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 3.7630 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 3.8597 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 3.6615 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 3.4634 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 3.3150 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 4.5200 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 4.2916 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 5.4369 -2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 6.7244 -2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 6.2338 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 6.4998 2.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 7.7702 3.4379 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0652 8.1133 4.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 9.0566 2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 7.1098 3.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 5.7678 3.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 5.0325 3.9960 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0485 5.4679 4.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 3.5332 4.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 2.8933 3.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 1.1954 3.8387 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6226 0.8246 4.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 0.4491 4.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 0.6793 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -0.3794 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -0.7801 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9307 -1.8626 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -3.0935 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -4.0025 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 -3.7105 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -5.3353 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -5.7025 1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -7.0735 2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -7.4149 2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -8.7592 3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -8.9615 4.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -8.0043 5.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -8.1826 6.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -7.2645 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -5.8159 6.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -7.6147 8.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -6.7408 9.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 -1.1983 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 -0.6184 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 0.2578 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 -0.9452 -1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 -2.2691 -2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 -2.5076 -3.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 -1.4893 -4.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 -1.8010 -5.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -0.7981 -6.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 -1.1062 -7.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -1.1226 -7.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 0.1606 -7.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 1.2340 -8.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 2.4899 -7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 3.1269 -6.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 4.3913 -6.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 5.0436 -4.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 6.3097 -4.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 5.9619 -4.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 6.9172 -3.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 -5.0907 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -5.3216 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 -3.7466 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -6.3343 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -4.7219 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 -5.4556 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 -5.1767 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -3.0512 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 -2.9063 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4896 -3.6076 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -3.3835 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3679 -1.3816 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8678 -1.3103 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 -0.9206 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 -0.9928 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3427 0.9713 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8639 0.9981 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 1.2874 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 1.1035 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1590 3.3946 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 3.4304 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 2.9793 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 2.9271 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 5.3306 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 5.3676 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 4.9021 4.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 3.7001 4.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 3.0113 3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 2.8405 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 4.6054 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 2.4665 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 4.2628 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 2.4087 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 3.1626 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 4.7091 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 5.3668 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 4.0229 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 3.3862 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 5.5715 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 5.1786 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 7.5962 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 6.7681 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 6.9022 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 6.0226 4.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 7.1881 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 9.9460 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 5.8839 5.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 5.3010 3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 5.1868 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 6.1502 5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 3.1709 3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 3.2775 5.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 0.8224 5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -0.0457 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -1.2045 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 0.1016 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -1.9301 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.4968 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -5.3208 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -6.0722 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -4.9839 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -5.6560 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -7.0087 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -7.8091 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -6.6084 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -7.3858 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 -8.9800 3.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -9.5158 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -10.0185 5.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -8.8831 4.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -8.2312 6.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -6.9699 5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -9.2289 6.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -8.0461 5.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -7.4473 7.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -5.2125 7.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 -5.6809 5.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -5.4361 7.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -8.6746 8.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -7.5548 8.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -5.8005 9.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -6.4767 10.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -7.3055 10.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 -0.1540 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7781 -0.9601 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0560 -2.3663 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0010 -3.1176 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -2.5360 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 -3.5170 -3.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 -0.4880 -4.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1763 -1.5154 -4.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -1.7652 -5.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -2.8150 -6.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -0.8296 -7.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 0.2167 -6.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -0.3052 -8.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -2.0603 -8.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -1.4222 -8.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -1.9037 -6.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -0.0262 -6.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 0.5553 -6.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 1.4890 -8.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 0.8160 -9.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 2.3126 -7.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 3.2142 -8.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.4893 -5.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 3.4442 -6.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 4.1667 -6.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 5.1098 -7.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 5.3533 -5.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 4.3722 -4.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 7.0311 -5.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 5.0542 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 5.7264 -5.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 6.8031 -3.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 8.0267 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 6.6235 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 6.5505 -3.1631 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 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 2 0 47 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 57 59 1 0 59 60 1 0 44 61 1 0 61 62 1 0 62 63 2 0 62 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 76 77 1 0 77 78 1 0 78 79 1 0 78 80 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 0 3 87 1 0 4 88 1 0 4 89 1 0 5 90 1 0 5 91 1 0 6 92 1 0 6 93 1 0 7 94 1 0 7 95 1 0 8 96 1 0 8 97 1 0 9 98 1 0 9 99 1 0 10100 1 0 10101 1 0 11102 1 0 11103 1 0 12104 1 0 12105 1 0 16106 1 1 17107 1 0 17108 1 0 21109 1 0 21110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 24115 1 0 24116 1 0 25117 1 0 25118 1 0 26119 1 0 26120 1 0 27121 1 0 27122 1 0 27123 1 0 28124 1 0 28125 1 0 32126 1 0 34127 1 0 34128 1 0 35129 1 6 36130 1 0 37131 1 0 37132 1 0 41133 1 0 43134 1 0 43135 1 0 44136 1 6 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 60163 1 0 64164 1 0 64165 1 0 65166 1 0 65167 1 0 66168 1 0 66169 1 0 67170 1 0 67171 1 0 68172 1 0 68173 1 0 69174 1 0 69175 1 0 70176 1 0 70177 1 0 71178 1 0 71179 1 0 72180 1 0 72181 1 0 73182 1 0 73183 1 0 74184 1 0 74185 1 0 75186 1 0 75187 1 0 76188 1 0 76189 1 0 77190 1 0 77191 1 0 78192 1 0 79193 1 0 79194 1 0 79195 1 0 80196 1 0 80197 1 0 80198 1 0 M END