HMDB0069148 RDKit 3D TG(i-22:0/i-21:0/i-20:0) 200199 0 0 0 0 0 0 0 0999 V2000 -4.3576 1.2199 -6.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 2.6813 -6.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 2.7782 -4.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 2.9550 -6.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 4.2724 -6.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 5.4786 -7.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 5.9864 -6.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 6.3647 -5.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 6.8422 -4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 7.1892 -3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 8.3082 -3.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 8.6129 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 9.7040 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 9.4805 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 8.1885 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 8.0905 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 6.8837 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 6.4491 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 6.2088 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 5.5510 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 5.3508 3.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 4.5833 4.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 5.1382 5.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 3.2306 4.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.2980 5.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 0.9373 4.8639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1594 -0.2168 5.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 -1.3487 4.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -2.6541 5.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -2.9384 6.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -3.7452 4.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -3.1049 2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -4.1158 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -3.4015 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -4.2708 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -5.1734 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -5.9711 -2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -6.9135 -2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -7.9031 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -8.7140 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -9.6943 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -10.4741 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -11.4723 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -10.8069 2.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 -9.7658 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -9.0407 4.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -8.2789 4.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -7.2142 3.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 -9.1025 4.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 0.7489 4.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.5344 2.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 0.5350 2.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 0.3439 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 0.4585 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 1.7416 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 2.3946 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 1.5581 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 2.1994 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 1.3287 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 1.8410 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 1.9871 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 2.4790 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 1.5325 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 1.9617 -1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 2.0855 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8774 0.8039 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4814 -0.3634 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -1.6250 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2150 -1.4827 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 -2.7687 2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7122 -3.9464 1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9508 -2.5299 3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 0.5890 -5.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 1.0299 -6.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1857 1.0686 -7.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 3.2645 -6.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 3.2499 -4.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 1.7755 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 3.4124 -4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 2.1643 -6.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 2.7019 -8.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 4.4079 -5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 4.1927 -7.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 5.4172 -8.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 6.3536 -7.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 5.4345 -6.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 7.0118 -7.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 7.2317 -5.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 5.5732 -4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 7.7244 -5.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 6.0175 -5.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 6.2868 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 7.4906 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 8.0654 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 9.2359 -3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 8.9399 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 7.6972 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 10.6275 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 9.9740 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 9.4424 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 10.3095 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 7.3698 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 8.1312 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 9.0374 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 8.2660 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 7.0158 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 6.0230 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 5.5267 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 7.2151 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 5.7255 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 7.2360 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 6.2448 2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 4.5904 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 6.3544 3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 4.8867 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 2.4569 6.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 2.3862 5.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 0.8643 4.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -0.1234 6.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -0.3214 6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -4.2998 4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -4.4180 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -2.5747 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -2.3347 2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -4.7898 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -4.7301 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -2.8233 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -2.6270 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 -4.8382 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -3.6045 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -5.7928 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -4.6020 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 -6.5253 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -5.2747 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -7.4491 -3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -6.3017 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -7.3780 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -8.5728 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -9.2345 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 -8.0302 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 -10.4100 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -9.1470 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -11.1003 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -9.8468 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -11.8757 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -12.3100 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -10.3648 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -11.6034 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 -10.3033 3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -9.0925 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 -9.7976 5.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -8.3427 4.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -7.6843 5.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -6.9849 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -7.6399 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -6.3513 4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -10.1529 4.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 -8.7288 5.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -9.0074 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 -0.6530 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 1.0742 2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -0.3154 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 0.0906 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 2.4878 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 1.5771 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 2.7219 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 3.3882 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 0.5340 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 1.5750 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 2.3278 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 3.1352 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 1.1036 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.3488 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 2.8297 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 1.0532 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 2.7062 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 1.0211 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 2.6521 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 3.4656 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 0.4951 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 1.5322 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0952 2.9911 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 1.3257 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3776 2.8491 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 2.3692 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 0.5747 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5152 0.9781 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 -0.1632 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -0.6045 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 -1.8605 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8809 -2.4546 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8118 -0.6884 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2812 -1.2692 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -2.9706 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8747 -4.3052 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5762 -3.6688 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9407 -4.7299 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9022 -3.0673 3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3654 -2.8666 4.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1372 -1.4359 4.0901 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 47 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 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 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 25116 1 0 25117 1 0 26118 1 6 27119 1 0 27120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 48154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 49159 1 0 53160 1 0 53161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END