HMDB0047444 RDKit 3D TG(24:0/20:3n6/22:1(13Z)) 201200 0 0 0 0 0 0 0 0999 V2000 5.8856 1.1497 -3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 1.0468 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 2.2696 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 2.6218 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9707 1.5396 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 1.3260 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 0.2067 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -1.1383 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -2.0851 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -2.7947 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -2.8730 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -2.5194 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 -2.0041 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -1.6136 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -2.3371 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -2.0493 4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -0.6203 4.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 0.2981 4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 1.7695 4.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 2.3797 3.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 1.8771 3.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 3.5466 3.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 4.2550 2.2918 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6920 4.6884 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 3.6810 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 4.1043 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 5.4133 -1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 3.4461 -2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 1.9682 -2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 1.7657 -3.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 0.4895 -4.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -0.6043 -3.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -1.7918 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -3.0213 -3.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -3.1007 -3.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -4.5693 -3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -5.0897 -2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -4.9231 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 -5.6594 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3224 -5.2225 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5887 -3.9293 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -3.3397 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2707 -2.1208 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3365 -0.9907 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0163 -0.2917 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2273 0.3348 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9088 1.3417 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8892 2.4093 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 5.5728 3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 5.2869 4.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 6.2829 5.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 7.4758 4.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 5.9391 6.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8665 6.5798 6.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 6.0883 5.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 6.5905 5.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7192 6.0447 3.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 6.5178 2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 5.8753 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2357 6.4337 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8217 5.8050 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4432 4.3536 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9628 3.6116 -2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 2.1901 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 1.2978 -3.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1088 -0.0415 -3.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4767 -0.9556 -4.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8113 -2.2882 -4.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1149 -3.0636 -2.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3841 -4.4141 -2.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7032 -5.1571 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -6.5115 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -6.3713 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -7.7932 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -7.7357 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 1.6852 -4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 0.1363 -4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 1.6233 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5374 0.8786 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.1862 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 2.1873 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 3.1326 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 3.5234 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 2.9515 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 1.9870 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 0.6975 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 2.2264 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 0.2262 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 -1.4587 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -1.0145 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 -2.1668 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -3.4622 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -3.9446 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -2.3070 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -2.7245 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -1.8268 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -0.5389 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -1.6768 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -3.4511 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -2.1287 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -2.4576 4.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -2.7115 4.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -0.3045 4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -0.6659 5.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 0.0349 5.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 0.1446 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.9813 5.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 2.2458 4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 3.7660 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 5.4229 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 5.2889 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 3.7490 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 3.9385 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 1.3222 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 1.7490 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 2.2987 -3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 2.5260 -4.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 0.6003 -5.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 0.0530 -4.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 -0.2272 -3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.9206 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -2.0082 -4.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -1.4097 -5.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -3.7188 -4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -3.6558 -3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -2.7341 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -2.4778 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 -5.1103 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -4.9317 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -6.1979 -2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 -4.6405 -3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -5.2744 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 -3.8375 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 -6.7183 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1419 -5.9851 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 -3.2100 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7127 -4.1179 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8802 -3.0514 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6740 -4.1084 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3393 -2.4998 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3301 -1.8378 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6406 -0.2148 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 -1.3663 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3613 0.5778 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 -0.8803 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8467 0.9420 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9265 -0.4031 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2854 0.8536 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7080 1.8246 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 2.0531 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3452 3.3789 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 2.5863 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 6.1084 3.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 6.2565 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 6.2353 7.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 4.8355 6.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 7.6693 6.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3627 6.1730 7.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 6.4839 4.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6836 4.9828 5.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6566 6.2514 5.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 7.6988 5.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6930 4.9196 3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8178 6.2728 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 6.2576 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 7.6084 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8957 6.1532 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6753 4.7883 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 6.1335 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 7.5434 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 6.3500 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9172 5.9848 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8884 3.8534 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3424 4.2945 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0655 3.5331 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6283 4.0589 -3.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6778 1.8310 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 2.2640 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4163 1.7157 -4.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8856 1.1272 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 0.1421 -3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4647 -0.4945 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5804 -1.1427 -4.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1976 -0.5113 -5.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -2.9146 -5.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7131 -2.1378 -4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1929 -3.3067 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8167 -2.5115 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7531 -4.9904 -3.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2995 -4.2644 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 -4.5764 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8085 -5.2641 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2889 -6.9525 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4100 -7.1941 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -5.8007 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -5.8908 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 -8.2469 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -8.3664 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -8.7989 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -7.2251 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 -7.1779 -2.6477 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 2 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 23 49 1 0 49 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 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 6 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 23109 1 6 24110 1 0 24111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 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 45145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 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 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 68185 1 0 68186 1 0 69187 1 0 69188 1 0 70189 1 0 70190 1 0 71191 1 0 71192 1 0 72193 1 0 72194 1 0 73195 1 0 73196 1 0 74197 1 0 74198 1 0 75199 1 0 75200 1 0 75201 1 0 M END