HMDB0070543 RDKit 3D TG(a-25:0/i-24:0/i-15:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -4.5789 -5.1375 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 -5.2718 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -4.4373 -3.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0951 -4.5752 -4.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -2.9874 -2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -2.1509 -3.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 -0.7102 -3.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 0.1401 -4.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -0.3404 -5.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 0.4806 -6.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -0.1328 -6.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 0.5483 -7.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -0.1277 -7.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.0979 -6.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -0.7435 -6.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 -0.6883 -5.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 -1.3877 -4.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -1.3612 -3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -2.0097 -3.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 -2.0209 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -2.7489 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -2.7725 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -1.4025 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 -1.3990 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 -1.9442 3.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7763 -2.3250 3.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 -2.1220 3.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3257 -2.6588 4.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -2.7145 5.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2637 -1.2873 4.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 -1.4555 5.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -0.4927 5.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 0.6584 5.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -0.8301 5.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 0.2658 5.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 0.7667 4.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 1.8421 4.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 3.0695 4.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 4.0279 4.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 3.4886 4.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 4.4784 4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 4.9248 3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 5.8953 2.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2426 6.3660 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3852 5.2674 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 4.4708 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4078 5.8357 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -3.6051 4.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -4.4255 4.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -4.3927 6.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -5.3908 4.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -5.8147 4.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -6.8026 4.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -6.6418 2.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -6.3862 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -6.3675 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 -6.1342 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -4.8320 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -3.6131 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -2.3566 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -2.3113 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.0875 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 0.2160 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 1.3020 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 2.6882 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 3.6371 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 5.0618 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 5.6205 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 7.0879 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 7.3520 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 6.7490 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 7.2814 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 7.0980 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 -4.1692 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -5.3129 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 -5.9299 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -6.3670 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5577 -5.0395 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 -4.7838 -3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 -4.2326 -5.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 -3.9748 -4.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -5.6420 -4.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 -2.6188 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -2.8995 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 -2.2603 -4.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -2.5577 -4.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 -0.5394 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 -0.3069 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 1.1977 -4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.0665 -5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 -1.3693 -5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 -0.4425 -4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 1.5167 -5.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 0.4579 -7.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -0.0809 -5.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -1.2217 -6.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.5828 -7.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 0.5916 -8.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -1.1627 -8.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 0.4409 -8.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -0.7608 -5.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 0.9169 -6.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -1.8047 -7.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -0.2365 -7.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -1.2256 -5.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 0.3695 -5.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -0.8673 -4.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -2.4281 -4.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -1.8078 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.2657 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -1.3892 -4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 -3.0006 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 -2.4762 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 -0.9394 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 -2.2919 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -3.8146 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -3.2718 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 -3.3952 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 -0.7374 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -0.9175 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8362 -0.3805 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2785 -2.0330 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -3.6477 4.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8428 -1.9661 5.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -2.9195 6.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 -0.6834 5.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -0.8939 4.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -1.2369 6.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -1.7311 5.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 1.0810 6.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 -0.1875 5.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 -0.0659 3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 1.1457 3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 2.1479 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 1.3679 4.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 2.9238 5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 3.6198 4.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 5.0101 5.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 4.2694 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 2.5619 4.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 3.3326 6.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9548 5.3489 5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9825 3.9511 4.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 5.4222 2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 4.0369 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 6.7685 3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1720 5.3960 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 7.0092 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1431 7.0357 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 4.6020 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8738 3.8433 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5270 5.0658 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 3.7642 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4473 4.9623 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 6.4223 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2960 6.4671 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -4.9238 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 -6.3245 3.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -4.9051 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -6.1655 5.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -7.0369 4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -7.8499 4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -5.8930 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -7.5992 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -7.1150 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -5.3677 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 -7.3553 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 -5.6126 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 -6.1776 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -6.9477 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 -4.8351 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 -4.8003 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -3.5964 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -3.5010 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -1.4623 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -2.3346 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -3.2033 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -2.2443 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -1.1256 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -0.9694 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 0.3381 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 0.2122 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 1.0057 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 1.1746 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 2.8094 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 2.8688 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 3.3085 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 3.5758 2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 5.7342 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 5.1758 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 5.0843 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 5.5728 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 7.6011 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 7.5553 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 8.4688 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 7.1032 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 5.6185 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 8.2720 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 6.5723 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 7.5160 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 8.1032 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 6.3761 -3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 6.8556 -2.8457 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 3 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 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 29 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 4 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 24121 1 0 24122 1 0 28123 1 0 28124 1 0 29125 1 1 30126 1 0 30127 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 46151 1 0 46152 1 0 46153 1 0 47154 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