HMDB0110652 RDKit 3D TG(i-19:0/i-18:0/21:0) 185184 0 0 0 0 0 0 0 0999 V2000 4.3077 8.0892 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 8.0079 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 6.5563 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 5.8188 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 4.3744 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 3.6004 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 2.1496 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 1.4814 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.0032 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -0.5203 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -1.9920 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -2.8119 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -4.2545 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -5.0503 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -5.2652 1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 -4.2439 2.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -3.5363 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -2.5636 3.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 -1.9064 3.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -1.0453 2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 0.0586 2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 0.3082 3.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 0.8787 1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 1.9294 1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 2.9911 2.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5097 3.6561 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 2.6759 1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 3.0417 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 4.2643 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 2.1716 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 0.8517 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2670 0.0638 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9386 -1.2697 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 -1.2994 -2.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -2.7324 -3.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 -2.8333 -4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -2.3123 -4.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -2.4467 -5.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -1.9569 -4.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.5329 -4.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6395 0.4312 -5.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 0.2413 -6.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 0.4445 -6.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 1.7551 -6.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 2.9120 -7.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 4.1669 -6.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 3.3046 -7.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 4.0140 3.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 4.3692 4.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 3.7067 5.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 5.4085 5.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 5.0748 5.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 4.0441 6.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 2.6262 6.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 2.0896 5.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 0.6498 4.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.1375 3.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 0.2844 3.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -0.1799 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -1.6180 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 -1.9325 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 -3.3803 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 -3.6381 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -5.0724 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -5.3798 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 -5.1177 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -4.5830 -3.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 8.3602 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 8.8282 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 7.0925 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 8.5461 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 8.4832 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 6.5452 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 6.0990 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 5.9254 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 6.3394 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 3.9117 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 4.3602 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 3.6600 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 4.0896 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 1.7379 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 2.0921 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 1.9656 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.5630 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -0.5243 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 -0.0682 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -0.3278 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 0.0834 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -2.2860 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -2.2085 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -2.4858 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.5342 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -4.4648 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -4.7729 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -6.1003 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -4.7519 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -5.7545 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -6.1330 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -4.7912 3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 -3.4880 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -4.2957 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -3.0789 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -3.2310 4.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.8315 3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -1.2367 4.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -2.6628 3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 -1.6319 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -0.5803 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 1.5261 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 2.2853 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 2.5847 3.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 4.0186 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 4.5043 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2212 2.6888 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1579 1.8871 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 1.0730 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 0.3124 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9879 -0.0546 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8334 0.6240 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -1.9318 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8627 -1.8450 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4281 -0.6997 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 -0.8889 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 -3.1856 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4211 -3.2863 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -2.2955 -5.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -3.9197 -4.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 -2.9021 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 -1.2556 -3.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -3.4877 -5.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 -1.7719 -6.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -2.2564 -5.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 -2.5652 -3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.3511 -3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -0.3503 -4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 0.2238 -5.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 1.4407 -5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 0.8613 -7.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -0.8377 -7.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -0.3935 -6.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 0.2271 -7.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 2.0422 -5.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 1.6077 -6.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 2.6851 -8.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 4.9852 -7.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 3.8371 -6.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 4.3522 -5.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 3.0395 -6.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 2.9350 -8.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 4.4292 -7.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 6.2686 4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 5.8938 6.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 4.8223 4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 6.0462 5.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 4.1616 6.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 4.3211 7.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 2.3913 6.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 2.0378 7.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 2.1739 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 2.7191 4.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 0.5543 4.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -0.0147 5.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -0.9744 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.6025 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -0.3380 4.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 1.3219 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 0.4530 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -0.0228 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 -1.9442 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -2.2232 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -1.3365 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -1.6309 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -3.6627 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -3.9852 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 -2.9778 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 -3.3972 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -5.7447 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -5.3457 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -6.4604 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6454 -4.0478 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 -5.2526 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9556 -5.8164 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -5.2196 -4.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 -3.6750 -3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 -4.3337 -3.5531 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 1 0 28 29 2 0 28 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 25 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 65 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 24109 1 0 24110 1 0 25111 1 1 26112 1 0 26113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 45144 1 0 46145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 47150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END