HMDB0069412 RDKit 3D TG(i-24:0/i-15:0/i-17:0) 179178 0 0 0 0 0 0 0 0999 V2000 -9.5149 0.0419 -5.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9430 1.0613 -6.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1107 0.5537 -7.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5517 1.5430 -6.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1074 2.0977 -5.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9395 1.1709 -3.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 0.3185 -3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -0.6228 -4.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -1.7570 -5.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 -2.6541 -6.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -3.2836 -5.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 -4.1827 -4.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 -3.6499 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -4.7837 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 -4.0072 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 -4.8600 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 -3.9788 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -2.9756 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -2.0960 2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.0683 3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -0.1692 4.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 0.8959 4.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 1.7351 3.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 2.8108 3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 3.1421 4.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 3.4801 2.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 4.4827 3.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 5.1509 2.5490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0041 6.1834 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 5.3234 4.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 5.8575 5.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 7.1435 5.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 5.1528 6.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 4.9977 7.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 4.0895 7.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 2.6059 7.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 2.1938 8.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 0.8307 9.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 -0.0133 8.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 -0.5439 6.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 -1.3895 6.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -2.2680 5.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 -1.9385 3.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -1.4622 3.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -1.2831 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -0.8183 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -0.6488 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 0.5589 2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 4.2914 2.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 4.1872 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 4.9275 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 3.2433 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 3.4093 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 3.1913 -1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 1.7728 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 0.7811 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -0.6016 -2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -1.6663 -2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 -3.0046 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -3.0635 -3.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -2.8360 -4.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -2.8626 -6.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.8003 -6.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -1.9004 -7.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -0.4164 -6.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9461 -0.8608 -5.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4425 -0.3667 -6.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0170 0.4372 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6367 1.9788 -6.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1505 0.3138 -8.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4950 -0.3804 -7.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6574 1.2757 -8.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 0.8872 -6.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5097 2.4572 -7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6579 3.0388 -4.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0583 2.5123 -5.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8210 0.4764 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9211 1.8113 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -0.2421 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 0.9994 -3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 -0.1326 -5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -1.0459 -4.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 -2.3004 -4.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9955 -1.2926 -6.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2055 -3.4031 -6.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -2.0298 -7.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -3.7821 -6.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -2.4562 -5.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -5.0294 -4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 -4.7634 -4.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 -3.1253 -3.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 -2.9019 -3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -5.1988 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -5.5036 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 -3.2712 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 -3.4549 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 -5.5848 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -5.3878 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 -4.5806 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -3.4573 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -2.3386 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -3.5295 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -2.7040 3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -1.5669 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.6261 3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -0.5188 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 0.2893 3.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -0.7830 5.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 0.4048 5.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 1.5158 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 1.0878 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 2.1637 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 5.2793 3.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 4.0649 4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 5.7454 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 6.7161 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 6.8233 3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 4.1631 6.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 5.7663 7.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 6.0284 8.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 4.7114 8.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 4.1526 8.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 4.4043 6.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 2.0577 7.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.5110 6.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 2.5441 9.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 2.8616 8.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.8884 10.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 0.2396 9.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 0.5455 8.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.9449 8.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 0.3157 6.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 -1.0813 6.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -1.9510 7.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -0.6293 6.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -3.1389 5.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 -2.9444 5.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 -2.8250 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -1.1234 3.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 -2.1745 4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -0.4852 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -0.4887 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -2.2382 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -1.4940 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -0.0107 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -1.6192 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -0.1278 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 0.9208 2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 1.1986 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 0.4975 3.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 3.4340 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 2.1889 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 4.4898 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 2.8409 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 3.4393 -2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 3.8646 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 1.5001 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 1.6785 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 0.7609 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 0.9914 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -0.6280 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -0.7991 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -1.4849 -2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -1.6851 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -3.1615 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -3.8599 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -2.4291 -3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -4.1222 -3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -1.9165 -4.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -3.6764 -4.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 -2.6328 -6.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -3.8618 -6.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -1.9527 -5.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 -1.1199 -7.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 -2.9016 -7.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -1.7269 -8.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -0.4345 -5.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 0.1868 -7.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 0.1075 -5.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 46 47 1 0 46 48 1 0 28 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 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 22109 1 0 22110 1 0 23111 1 0 23112 1 0 27113 1 0 27114 1 0 28115 1 6 29116 1 0 29117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 47145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 48150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END