HMDB0066223 RDKit 3D TG(a-21:0/14:0/i-24:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 7.8820 -0.7249 -7.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 0.7586 -7.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 1.4786 -8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3994 2.9275 -8.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 3.4912 -8.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 3.2147 -6.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 3.5925 -5.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9015 3.3053 -4.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5894 1.8669 -3.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 1.5784 -2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 0.0983 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -0.3330 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0345 -1.8000 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -2.3844 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 -3.6846 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -1.7353 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -2.4763 2.4666 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3499 -2.3753 2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -1.1586 3.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -1.1764 3.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 -2.2561 3.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.0942 4.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -0.3254 3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 0.6551 4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 0.4564 4.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 0.8392 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 0.5981 2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8948 1.1336 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0077 2.5855 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 3.5397 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 4.9471 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 5.1378 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 5.0277 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 6.0802 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 5.9978 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 6.1252 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 6.1253 -2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 4.8821 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 4.8784 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 6.0557 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 6.0912 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 7.2923 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 8.5845 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 7.2850 2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -2.1940 3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -2.8381 4.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -4.1787 4.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -4.9613 3.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -4.8176 6.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -6.2742 6.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -6.6824 5.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -6.1669 6.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -6.5455 5.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -6.0953 4.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -6.6368 3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -6.3125 2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 -6.7980 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 -6.5904 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -5.1419 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -5.0385 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 -3.6513 -1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.7632 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8203 -1.3581 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 -0.4092 -2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 0.0228 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 1.0659 -2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -0.8950 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -0.0439 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5354 -1.1263 -6.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 -0.7940 -8.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -1.3379 -7.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 0.7487 -6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 1.1217 -6.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6841 1.3277 -8.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8964 1.0109 -9.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.3381 -7.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 3.4262 -9.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 4.6285 -8.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 3.1478 -8.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 2.2771 -6.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 3.9803 -6.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 3.1781 -5.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 4.7126 -5.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 3.7191 -3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 3.9626 -4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 1.5904 -4.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4168 1.1843 -4.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 1.8266 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 2.1830 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -0.1005 -3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 -0.4967 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.2038 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -0.0675 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -2.0279 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 -2.3595 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -3.5626 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -2.6871 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -3.1122 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -0.0196 5.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 0.9097 3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -0.3927 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -1.3697 4.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 0.4386 5.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 1.6992 4.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 1.1289 4.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 -0.5814 4.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 1.8080 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 0.0592 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8570 -0.5154 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 0.9374 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1019 0.6583 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8468 0.6742 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0627 2.9642 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9820 2.7417 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 3.4785 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1265 3.6639 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0650 5.7314 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6037 4.9633 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8167 4.4704 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5707 6.1952 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 4.0025 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 5.2417 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 7.1086 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 6.0340 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 6.8119 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 4.9877 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 5.2884 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 7.0559 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 6.2672 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 7.0123 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 4.0123 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 4.7163 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 4.8194 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 3.9746 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 5.9503 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 7.0103 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 6.1831 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 5.1610 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 7.2356 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 8.3921 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 9.1117 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 9.2411 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 8.0995 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 6.3482 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 7.3770 3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 -1.0925 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 -2.5371 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -4.2989 6.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 -4.6724 6.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -6.7506 5.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 -6.8097 7.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -6.3863 4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 -7.7882 5.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -6.5457 7.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -5.0480 6.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -6.0632 6.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -7.6502 5.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -4.9878 4.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 -6.5385 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -6.2368 4.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -7.7478 3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -6.7978 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -5.2148 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 -7.8844 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -6.3342 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 -7.1509 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -6.9355 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 -4.7129 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 -4.6267 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -5.5234 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 -5.6829 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 -3.1433 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -3.6180 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 -2.8458 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -3.1951 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -1.4719 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 -0.9935 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -0.7721 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 0.5372 -3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 0.6597 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.6637 -3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 0.5336 -3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 1.6673 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -1.6725 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -1.3534 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 0.4033 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 -0.6267 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 0.7873 -0.0564 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 2 0 14 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 1 0 27 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 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 17 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 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 67 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 17 96 1 6 18 97 1 0 18 98 1 0 22 99 1 0 22100 1 0 23101 1 0 23102 1 0 24103 1 0 24104 1 0 25105 1 0 25106 1 0 26107 1 0 26108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 43140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 49148 1 0 49149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 66181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END