HMDB0067310 RDKit 3D TG(i-21:0/a-17:0/a-17:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 0.2808 -0.1501 -10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -0.8697 -9.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -0.3644 -9.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -0.4617 -10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 1.0047 -8.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 1.3696 -7.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 1.4142 -7.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 1.8474 -5.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 1.9239 -5.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 0.6515 -6.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -0.4421 -5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -0.0800 -3.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 0.2794 -3.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 0.6232 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -0.5453 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -0.2725 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 0.7711 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 1.2743 0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 1.2281 2.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 2.1723 2.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 1.8919 3.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9169 3.0708 4.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 2.8123 5.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 3.3194 6.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 4.1814 6.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 2.8129 7.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 1.3119 7.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 0.8509 8.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 1.0789 7.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 0.2295 6.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -1.2071 6.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 -2.2032 5.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -2.6395 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -3.2686 5.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -3.9044 4.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -5.0401 3.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -4.8725 2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -4.4906 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 -3.3037 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -3.0401 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -1.8235 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -1.5333 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -0.3311 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 0.9355 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -0.1391 -1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 0.7762 3.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -0.0582 3.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 0.1242 2.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -1.1911 4.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -2.0923 4.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -1.4588 4.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -2.5996 4.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -2.2722 4.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 -1.4556 3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 -2.1543 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0558 -1.5144 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -0.1093 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3627 0.2924 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 1.6441 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4569 2.7834 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 4.0972 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 4.2450 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7781 5.2836 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2954 5.5328 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -0.0836 -10.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.9038 -10.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -0.6347 -11.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -1.2297 -8.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -1.8973 -9.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -1.0763 -8.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 0.5378 -10.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -1.2214 -10.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -0.8038 -9.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 1.1085 -8.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 1.7942 -9.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 2.3969 -6.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 0.7062 -6.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 0.5646 -7.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 2.2559 -8.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 2.8824 -5.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 1.2335 -5.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 2.7065 -6.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 2.2266 -4.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 0.8573 -5.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 0.2843 -7.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -0.8371 -5.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 -1.3067 -5.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 0.7141 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -0.9823 -3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -0.6455 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 1.0495 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 1.5634 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.8223 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -0.8019 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 -1.4136 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -1.2232 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 0.0844 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 3.1415 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 2.5464 3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 2.0938 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 2.8959 4.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 3.9622 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 3.3368 8.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 3.0860 6.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 1.1009 8.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 0.7484 6.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -0.1971 8.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.4754 9.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 2.1539 7.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 0.7657 8.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 0.5382 5.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 0.3715 5.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 -1.1783 7.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -1.5126 7.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9715 -1.8724 5.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -3.1400 6.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -3.4663 4.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -1.8541 4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -2.5677 6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -4.1013 6.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -3.0665 4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -4.1807 5.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -5.7823 4.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -5.6445 3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -5.9278 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -4.2812 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -4.3383 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -5.3804 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -2.4081 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.5419 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -3.9388 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 -2.8640 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -1.9363 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -0.9894 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -1.3139 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -2.4271 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -0.5193 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 0.7460 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 1.1637 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 1.7829 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -1.0516 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 0.1363 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 0.6825 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -0.6911 5.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -1.7403 4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -2.9326 5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -2.6072 3.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -0.7599 3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 -0.9090 5.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 -3.2395 3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 -3.2398 5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 -3.2380 4.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3126 -1.7998 5.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 -0.4300 3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 -1.3599 3.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 -2.2737 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 -3.2248 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1755 -1.4849 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8002 -2.1202 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 0.6218 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -0.0720 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 -0.4922 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 0.2034 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7441 1.8140 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 1.7853 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8440 2.7180 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5351 2.7272 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7534 4.0217 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 3.6092 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 3.9530 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 5.2939 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 5.1759 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6419 6.2160 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 4.8860 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1132 5.4448 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9073 6.5843 1.3417 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 2 0 17 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 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 43 45 1 0 21 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 20 98 1 0 20 99 1 0 21100 1 6 22101 1 0 22102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 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 42136 1 0 43137 1 0 44138 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