HMDB0065929 RDKit 3D TG(i-20:0/21:0/i-18:0) 188187 0 0 0 0 0 0 0 0999 V2000 6.5042 2.7609 4.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 4.2497 4.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 4.5557 2.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 3.9940 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 4.1953 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 3.5738 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 3.6300 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 2.9328 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 1.4798 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 0.6876 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -0.7249 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -0.8451 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -0.4710 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -0.5152 2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -0.2444 3.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 -1.3032 3.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -1.0404 4.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -2.1437 4.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -1.9507 5.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -0.7622 5.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 -0.7326 4.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 -1.1818 4.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -0.2744 3.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -0.2034 2.1542 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2520 1.2359 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 1.1785 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 2.1704 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 3.3344 -0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0323 1.6784 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9490 1.1828 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5128 0.5364 -3.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 0.0456 -4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 -0.7320 -5.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -1.2232 -6.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.1073 -7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -2.6192 -8.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -3.2856 -7.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 -3.8806 -8.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 -4.3914 -7.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -5.0458 -7.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -5.4221 -6.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -6.3657 -5.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -6.6179 -4.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 -7.5610 -3.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -7.7516 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -6.3992 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -8.6933 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -0.9831 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -0.6080 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -1.0944 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -1.9183 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -0.5608 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 0.7471 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 1.8300 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 3.1001 -1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 4.3112 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 4.6764 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 4.8637 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 5.2738 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 5.4746 3.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 4.2629 3.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 4.6358 4.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 3.3633 5.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 3.5786 6.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 2.2030 6.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 2.2780 7.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 2.7801 8.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 0.8582 7.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 2.3915 3.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 2.2477 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 2.5160 5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 4.6690 5.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 4.6487 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 5.6594 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 4.0980 3.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 4.5325 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 2.9316 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 3.6818 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 5.2768 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 4.1127 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 2.5264 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 4.6855 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 3.1044 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 2.9029 -3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 3.4047 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 1.3533 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 1.0773 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 0.6738 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 1.1744 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -1.4015 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 -1.0802 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.9392 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -0.3464 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 0.4947 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 -1.2452 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 0.2109 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 -1.5059 2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 0.7611 3.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -0.3031 4.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -1.2270 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -2.2846 3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -1.0311 5.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -0.0498 4.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -3.0943 4.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -2.1535 3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -1.8635 6.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -2.8732 5.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 0.1348 5.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -0.6779 6.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 -0.5487 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 1.6498 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 1.9115 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7793 0.9041 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 2.5522 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 2.0606 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 0.4372 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0966 1.3110 -4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1639 -0.2998 -3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8401 0.9622 -5.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 -0.5429 -4.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 -1.5822 -5.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 -0.0486 -6.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -0.3300 -6.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 -1.7090 -5.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6021 -1.5219 -8.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -2.9852 -7.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -3.3470 -9.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -1.7953 -9.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -4.1074 -7.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -2.5505 -6.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -4.7442 -8.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 -3.1606 -8.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -5.1248 -6.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -3.5099 -6.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -5.9803 -8.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -4.3464 -8.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -4.4960 -5.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -5.8811 -6.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -5.9479 -5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -7.3412 -5.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -7.0269 -4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -5.6525 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -7.2036 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -8.5336 -3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -8.1050 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -6.5847 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -5.7647 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -5.9334 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -9.6723 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -8.2042 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 -8.8344 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 -2.0566 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4326 -0.8755 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -1.3637 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -0.4624 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 1.0894 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 0.6045 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 1.8331 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 1.5157 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 3.2679 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 2.9310 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 5.1776 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 4.3264 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 3.9633 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 5.6408 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 5.6405 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 3.9158 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 4.5998 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 6.2624 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 6.3154 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 5.8185 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 3.5252 4.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 3.9017 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 5.0209 5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 5.3644 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 2.6519 5.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 2.9500 4.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 4.1994 5.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 4.0149 7.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 1.4796 6.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 1.8170 5.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 2.8927 7.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 3.7840 9.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 2.7958 8.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 2.1041 9.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 0.1920 7.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 0.8375 8.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 0.4262 8.7689 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 45 47 1 0 24 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 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 1 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 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 46146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 47151 1 0 48152 1 0 48153 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