HMDB0070989 RDKit 3D TG(a-25:0/a-17:0/a-13:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 0.6312 -1.2383 6.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -1.4861 7.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -1.4670 8.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.5324 7.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -0.1121 7.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 0.9689 8.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 2.3451 8.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 2.6660 6.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 4.0374 6.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 4.2820 5.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 4.1191 4.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 4.3261 3.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 3.4610 2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 2.0026 2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 1.1494 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 1.2932 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 0.9209 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -0.5159 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -0.9162 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -2.2388 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -3.5041 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -4.2065 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -4.4547 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.3366 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -3.1733 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -4.1025 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -2.2028 -0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -2.4247 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 -1.4691 -3.0328 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7605 -1.9467 -4.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 -2.1253 -5.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -3.1383 -5.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -4.1278 -4.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -3.2182 -6.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -4.4794 -7.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -5.7486 -6.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -6.0079 -5.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -5.9617 -5.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -6.2718 -4.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -6.2594 -5.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -5.0094 -5.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -4.0481 -6.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 -4.4980 -7.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -2.9172 -6.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 -2.0636 -5.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -0.1697 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 0.9560 -3.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 0.7334 -2.7196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 2.3448 -3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 2.5100 -3.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 3.9631 -3.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 4.1892 -3.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 3.9355 -2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 4.1999 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 4.0140 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 4.2396 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 4.0934 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 4.3098 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 4.3671 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 3.2768 2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 2.9398 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 4.1529 4.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 1.8703 4.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 2.3430 5.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -2.1023 6.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -1.0913 5.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -0.3358 6.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 -2.5145 8.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -0.8074 8.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 -1.6344 9.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -2.5192 6.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -2.2780 7.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -3.5302 7.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.0237 6.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -0.2072 8.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.9906 8.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 0.6938 9.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 2.3795 8.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 3.0666 9.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 1.9377 6.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 2.6761 6.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 4.7965 7.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 4.2002 6.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 5.3733 4.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 3.7346 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 4.8797 5.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 3.1443 5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 4.1736 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 5.4063 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 3.7111 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 3.7218 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 1.6683 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 1.8421 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 0.1099 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.4521 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 2.3052 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 0.5711 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 0.9645 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 1.5571 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -1.1411 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -0.5259 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -0.0945 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 -0.8889 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -2.2695 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -2.2472 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 -3.6232 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -4.3312 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -3.6842 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -5.2067 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -5.3894 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -4.7276 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -3.8256 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -2.4675 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -2.5467 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -3.4399 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -1.3222 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -1.2044 -4.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -2.9234 -4.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -2.9680 -5.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.3785 -7.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -4.5351 -7.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -4.3369 -7.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -5.9568 -5.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -6.5655 -7.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -7.0312 -5.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -5.3242 -4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 -6.8528 -6.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 -5.1198 -6.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -7.3379 -4.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -5.6892 -3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 -6.8250 -4.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -7.0243 -5.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 -5.2889 -5.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -4.3904 -4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 -3.4057 -6.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -5.1907 -8.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -4.8880 -8.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -3.6023 -8.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 -2.2642 -7.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 -3.1559 -5.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -2.4399 -4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -1.9472 -4.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.0284 -5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 2.8307 -4.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 2.9293 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 2.1908 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 1.8523 -4.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 4.2352 -4.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 4.5967 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 3.5061 -4.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 5.2371 -3.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 2.8877 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 4.6182 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 3.5755 -3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 5.2626 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 3.0187 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 4.7944 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 5.2501 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 3.4957 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 2.9837 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 4.6994 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 5.3057 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 3.5750 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9945 4.6425 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 5.3212 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4927 2.3480 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7273 3.6093 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 2.5905 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 4.7153 4.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 4.8690 3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 3.7812 4.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 1.5757 4.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4772 1.0090 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 1.5913 6.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 3.3111 5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 2.3303 4.9441 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 42 44 1 0 44 45 1 0 29 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 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 28114 1 0 28115 1 0 29116 1 1 30117 1 0 30118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 43136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 45143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 62169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END