HMDB0070523 RDKit 3D TG(i-24:0/18:0/19:0) 194193 0 0 0 0 0 0 0 0999 V2000 5.1015 -3.9819 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 -3.9366 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 -3.4068 -2.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5332 -1.9887 -3.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -1.6058 -4.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 -0.2159 -4.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -0.1791 -4.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 1.1505 -5.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 0.9512 -5.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 2.1189 -5.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 1.8282 -5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 2.9382 -6.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 2.7295 -5.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 2.6878 -4.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 2.5801 -3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 2.6575 -2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 2.7117 -1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 1.5936 -2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 0.3617 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0219 0.3371 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -0.7703 -1.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 -1.9716 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 -2.1429 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3523 -3.5709 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 -3.6869 1.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -4.8524 2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -5.8272 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 -5.0244 4.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -3.7622 4.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -2.9638 4.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 -3.6542 4.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -2.7208 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -3.1923 3.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -2.2870 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -0.8524 3.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 0.0166 2.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 1.4642 2.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 1.8059 4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 3.2705 4.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 3.9290 5.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 3.7151 7.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 2.4065 7.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 2.3519 8.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 2.4165 8.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 3.5783 8.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 3.3815 8.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 4.4223 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 4.6252 6.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 5.7368 6.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 5.0618 5.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -1.2125 1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -0.5465 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -0.8864 1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 0.4092 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 1.3005 2.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 2.4254 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 2.6254 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 2.2534 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.8432 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.4007 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -1.1211 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -1.8436 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -1.7382 -3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -2.5064 -4.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -2.4587 -5.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -3.1639 -6.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -3.1064 -8.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -1.6918 -8.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -1.6964 -10.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -0.2860 -10.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -5.0075 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 -3.2941 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -3.7607 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 -5.0065 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -3.4404 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 -4.0834 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1614 -3.4129 -2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 -2.0155 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 -1.3626 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 -2.3077 -5.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 -1.7258 -4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.1154 -5.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 0.4602 -4.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 -0.9320 -5.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -0.3951 -4.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 1.9637 -4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8161 1.4649 -6.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 0.0971 -6.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 0.6026 -4.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 2.4819 -6.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 2.9682 -5.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 1.7122 -4.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 0.9124 -6.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 3.1333 -7.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 3.8624 -5.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 1.8193 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 3.5882 -6.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 1.7847 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 3.6321 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 3.3760 -4.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 1.6084 -4.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 3.5682 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 1.7787 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 3.1006 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3358 3.6302 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 1.9581 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 1.3930 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -2.4887 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -2.6517 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 -2.1781 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 -4.2536 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 -3.7841 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -5.7358 4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 -5.5305 4.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -3.9537 5.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 -3.1225 4.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -2.0144 4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -2.7492 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -4.6278 3.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -3.7369 5.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -2.5340 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -1.7076 4.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -4.2182 3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -3.1955 4.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -2.6111 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -2.3392 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -0.5024 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -0.7558 4.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -0.1024 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -0.3039 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 1.9999 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 1.9226 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 1.4136 4.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 1.3106 4.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 3.6668 4.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 3.7424 3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 5.0725 5.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 3.7570 6.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 4.1391 6.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 4.4427 7.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 1.5411 7.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 2.1159 8.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 3.1450 9.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 1.3923 9.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 1.4629 8.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 2.2851 9.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 3.3860 7.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 4.5610 8.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 2.3877 7.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 3.2690 9.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 5.3972 8.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 4.2718 8.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 3.7183 5.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 5.3012 5.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 6.4614 6.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 6.1906 5.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 5.8741 4.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 5.5573 6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 4.2947 5.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 0.9976 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -0.1815 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 1.7036 4.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 0.6629 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 2.9563 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 3.2916 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 2.1919 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 3.7516 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 2.7463 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 2.7169 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 0.3336 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 0.4317 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 0.5708 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 0.8659 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -1.5277 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -1.2512 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.4709 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -2.9002 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -2.2379 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -0.6969 -3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -2.1679 -4.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -3.5964 -4.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -2.9504 -5.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -1.4138 -6.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -4.2508 -6.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -2.7730 -6.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -3.6434 -9.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -3.6276 -8.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -1.1857 -8.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -1.1899 -8.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -2.1591 -10.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.2406 -10.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 0.4197 -10.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -0.1934 -11.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 0.0896 -10.3778 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 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 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 23 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 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 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 3 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 22108 1 0 22109 1 0 23110 1 6 24111 1 0 24112 1 0 28113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 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 49154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 50159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 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 67187 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