HMDB0066021 RDKit 3D TG(i-21:0/a-15:0/a-25:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 3.8458 -6.7859 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 -5.5355 3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -5.9235 3.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -6.8097 2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 -4.7062 3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -3.8085 2.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 -2.6311 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 -1.7246 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 -1.1485 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 -0.2561 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 0.4128 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 -0.2865 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.3428 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -1.8161 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.7002 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -1.2487 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -0.0949 -2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -0.5741 -2.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -1.6877 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -1.2005 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -2.3456 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 -3.3912 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -4.5633 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 -5.5561 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 -4.9033 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -5.2890 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -3.8530 2.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 -3.1445 3.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -2.1095 4.6266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9733 -1.1508 3.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -0.2014 3.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 0.8142 2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 0.9213 2.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 1.8501 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 2.9137 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 4.0282 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 3.6837 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 4.9650 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 4.7921 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 4.3078 -3.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 4.2470 -4.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 3.8018 -5.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 2.4122 -5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 1.3792 -5.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -0.0097 -5.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -0.3662 -6.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -1.7718 -6.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -2.2267 -7.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -1.3468 -7.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -1.7378 -9.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.7099 -10.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.1368 -11.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -0.3398 -10.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -1.3801 5.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -1.3890 6.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -2.0735 7.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -0.5346 7.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 0.8431 7.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 0.6905 8.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 1.9910 8.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 2.6304 7.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 1.7100 6.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 2.2309 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 3.4756 5.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 3.8017 3.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 5.0325 3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2668 5.4183 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0233 4.3243 1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 5.8168 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 6.1950 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 -7.5797 3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -7.1540 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -6.6049 3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 -4.9588 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -5.0071 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2108 -6.5329 4.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 -6.3956 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -7.7830 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6722 -7.0328 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 -4.0873 4.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0498 -4.9863 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 -4.3236 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 -3.4771 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 -2.9558 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 -2.0190 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4807 -0.8418 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2046 -2.2135 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -0.4636 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -1.9233 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0086 -0.8728 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3900 0.4852 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 1.1502 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 1.1594 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 0.5397 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -0.7169 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -2.3029 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 -0.9983 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -2.1848 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -2.6929 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.2750 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 0.1324 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -1.6850 -3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -2.0573 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 0.3932 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 0.6462 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.8822 -3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 0.2702 -2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 -1.9524 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -2.5814 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -0.7131 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -0.4780 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 -1.9602 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -2.7787 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -3.7778 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -2.9209 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 -4.2095 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -5.0310 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -6.4492 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -5.8689 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -2.6520 3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 -3.8545 4.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -2.6585 5.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -1.7601 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 -0.6707 4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 1.3390 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 2.3474 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 3.3502 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 2.4176 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 4.5971 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 4.7746 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 2.9916 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 3.2866 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 5.3985 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 5.7135 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 4.0719 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 5.7366 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 4.9930 -3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 3.2670 -3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 3.6267 -4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 5.2751 -4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 3.8221 -6.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 4.5537 -6.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 2.2906 -4.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 2.1943 -6.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 1.3806 -6.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 1.6087 -4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -0.7612 -5.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -0.0256 -4.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -0.2160 -7.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 0.3087 -6.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -2.5025 -6.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -1.7894 -5.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -3.2520 -7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -2.2949 -8.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -1.3601 -7.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -0.2823 -8.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -2.7082 -8.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -0.9949 -9.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -2.4099 -10.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 -2.5309 -11.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.9465 -12.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -1.2361 -12.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -0.1530 -10.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -0.2327 -11.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 0.4696 -10.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -1.0418 8.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -0.3741 7.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 1.2939 6.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 1.4064 8.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -0.0284 7.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 0.2149 9.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 2.6826 9.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 1.7608 9.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 3.5545 7.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 2.8698 6.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 1.3934 7.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 0.7494 6.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 2.3489 4.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 1.4339 4.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 3.3073 5.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 4.3575 5.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 3.9686 3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 2.9437 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8991 4.7785 4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 5.8612 4.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 6.3089 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6502 4.7759 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3458 3.5409 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 3.8810 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 6.7025 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 5.0089 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 7.1674 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 5.3770 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 6.3283 -0.5171 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 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 1 0 25 26 2 0 25 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 2 0 32 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 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 29 54 1 0 54 55 1 0 55 56 2 0 55 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 67 69 1 0 69 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 22114 1 0 22115 1 0 23116 1 0 23117 1 0 24118 1 0 24119 1 0 28120 1 0 28121 1 0 29122 1 1 30123 1 0 30124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 48153 1 0 48154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 51159 1 0 52160 1 0 52161 1 0 52162 1 0 53163 1 0 53164 1 0 53165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 68187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END