HMDB0066228 RDKit 3D TG(i-21:0/i-13:0/i-22:0) 179178 0 0 0 0 0 0 0 0999 V2000 2.0588 -6.4703 -3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -6.8901 -4.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 -6.9089 -3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -6.2562 -5.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -4.7931 -5.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -4.1446 -4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -2.6859 -5.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -1.8993 -4.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -1.7591 -3.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -2.9835 -2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -2.4957 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -3.7033 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -3.6120 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -2.9264 2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -1.4441 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.8611 3.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 0.6278 3.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 1.3284 2.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 2.8094 2.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 3.6231 2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 3.1363 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 3.8664 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 4.9319 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 3.3853 1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 4.0802 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 3.3696 1.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1980 4.1132 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 4.2914 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 5.0995 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 5.9251 -0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0317 5.0301 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 4.3187 -2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7809 4.1496 -4.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 3.4903 -5.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 2.1483 -4.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4771 1.4484 -5.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 0.1205 -5.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 0.4219 -3.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 1.2931 -3.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 1.6371 -2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4315 2.5001 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 1.8451 -3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 2.7848 -3.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 2.1285 -3.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 3.1431 -3.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 2.4180 -4.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 3.1997 -4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 3.7603 -2.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 2.7473 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 4.9086 -2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 3.1823 3.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 1.8784 3.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 0.9973 2.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 1.5183 5.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 0.1824 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -1.0127 4.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 -1.4235 4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -1.7327 5.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -0.5972 6.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -0.9886 7.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -2.0305 8.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -2.4143 9.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -3.0183 9.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 -3.3355 10.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -2.1970 8.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -5.8821 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -7.3191 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -5.8596 -3.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -7.9963 -4.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -6.7360 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -7.9198 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -6.2328 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 -6.6358 -6.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 -6.6838 -5.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -4.2361 -5.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -4.5601 -6.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -4.5109 -5.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 -4.4328 -3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 -2.5455 -6.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -2.1699 -4.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -2.2167 -5.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -0.8490 -5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -1.1166 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -1.0999 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 -3.6496 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -3.5104 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -1.9058 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -1.8757 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -4.3740 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -4.3746 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -4.7018 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -3.2456 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -3.4132 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -3.0616 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -1.0275 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -1.2047 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -1.3360 3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -1.1289 4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 1.0870 3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 0.7457 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 1.2145 3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 0.8993 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 3.0345 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.1623 3.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 3.6139 3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 4.6668 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.3765 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 2.0428 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 5.1318 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 4.0209 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 2.4006 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 3.5378 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 5.1219 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2258 6.0509 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9381 4.4441 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7721 3.3665 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 4.9847 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6743 3.5268 -4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 5.1737 -4.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 3.4089 -6.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 4.1543 -5.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 1.5129 -4.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 2.3078 -3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 1.1765 -6.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 2.0582 -6.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 -0.4763 -5.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -0.4213 -4.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -0.5879 -3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 0.7024 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 2.2443 -4.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 0.6927 -4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 2.0560 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 0.6836 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 3.3699 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 3.0012 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.9582 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 1.5534 -4.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 3.6498 -3.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 3.2241 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 1.8228 -4.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 1.2564 -3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 4.0505 -4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 3.3696 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 2.0769 -5.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 1.4683 -3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 4.0792 -4.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 2.6217 -4.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 4.1964 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 1.9436 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 3.3179 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 2.3992 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2121 5.8137 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 4.6293 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 5.2640 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 2.3453 5.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 1.6172 5.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 0.1750 6.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 0.2227 5.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 -1.0201 3.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 -1.9386 5.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -0.6689 3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -2.3348 3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -2.0374 5.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -2.6758 6.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 -0.1048 7.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.1769 5.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -0.0746 8.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 -1.3160 7.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -1.6168 9.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 -2.9720 8.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -3.1686 10.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 -1.5432 10.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -3.9940 8.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -4.0421 11.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -3.8617 10.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -2.3960 11.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -2.4727 7.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -2.4638 8.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -1.1174 8.6995 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 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 26 51 1 0 51 52 1 0 52 53 2 0 52 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 25109 1 0 25110 1 0 26111 1 6 27112 1 0 27113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 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 46145 1 0 47146 1 0 47147 1 0 48148 1 0 49149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 50154 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