HMDB0070503 RDKit 3D TG(i-24:0/i-14:0/i-20:0) 185184 0 0 0 0 0 0 0 0999 V2000 -4.8029 -9.1123 3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -7.7525 3.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -7.7920 4.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -6.6280 2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -5.2898 3.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -4.2065 2.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -2.8642 3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -1.7247 2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -0.4806 2.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 0.8076 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 0.9551 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 0.6867 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 1.0332 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 0.6348 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 1.0040 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 0.6118 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 1.0266 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 0.7291 -2.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 1.4329 -2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 2.8649 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 3.6726 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 3.1233 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4755 4.1371 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 5.3691 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3118 6.4555 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 5.1993 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 6.0706 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 5.3080 1.7633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7371 4.3695 2.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 3.6174 2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 2.6074 3.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 2.2831 4.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 1.9572 3.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 0.5777 3.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.3917 3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -1.7930 3.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 -2.8108 3.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 -2.6607 3.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -3.7654 2.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -3.6755 3.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -4.7874 2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 -4.6870 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 -3.4543 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -3.4103 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -2.2275 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -2.0010 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1333 -3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 -2.7177 -5.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -3.7809 -6.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -5.0332 -6.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -3.2543 -7.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 6.1385 2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 5.9668 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 5.0804 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 6.7139 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 5.8857 2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 6.4299 2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 6.5084 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 5.1300 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 5.1619 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 3.7878 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 3.7327 -2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 4.6194 -3.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 4.5832 -5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 5.4782 -6.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 6.9402 -5.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 5.4055 -7.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 -9.3673 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -9.2376 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 -9.8642 4.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5598 -7.5993 4.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -7.0575 5.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -7.7406 4.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -8.8052 5.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 -6.6094 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 -6.8344 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 -5.2228 4.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 -5.0542 4.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -4.4871 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 -4.2675 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -2.8866 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 -2.7125 3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -1.9571 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 -1.6949 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -0.6125 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -0.4261 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 0.9140 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 1.6645 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 1.9924 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 0.2847 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 1.3285 2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.3453 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 0.7420 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 2.1725 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -0.4769 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 1.0934 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 2.1696 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.7542 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 0.8188 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 -0.5324 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.3666 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 2.0399 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 -0.3398 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 1.0857 -3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 0.8501 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.3753 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 3.3247 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 3.0415 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 3.7627 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 4.7042 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 2.2313 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 2.8536 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1138 3.6809 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 4.3672 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 6.9054 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 6.5273 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 4.6552 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 3.7205 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 5.0176 3.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7308 1.8231 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5115 2.5568 3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 0.5433 4.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 0.2233 3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 -0.3159 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8386 -0.0042 3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 -2.0826 3.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -1.8211 4.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -3.8269 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -2.7592 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -2.7928 4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -1.6561 3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -4.7307 3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 -3.7749 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -3.8175 4.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -2.7381 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -5.7755 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -4.5805 2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -4.6669 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -5.5568 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -2.5399 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -3.4845 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -4.3662 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -3.1696 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -2.5244 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -1.3180 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 -1.7234 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 -1.0995 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -4.0013 -3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -3.4637 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -2.4946 -5.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 -1.7998 -5.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -4.0669 -5.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -5.4805 -7.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -4.7443 -5.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -5.7054 -5.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 -2.2495 -7.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -3.2392 -7.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -3.9381 -8.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 7.7464 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 6.7870 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 4.8588 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 5.7678 3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 7.3769 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 5.6806 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 6.7941 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 7.2648 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 4.3893 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 4.8237 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 5.4772 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 5.9130 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 3.3650 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 3.0893 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 4.1436 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 2.7149 -3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 5.6655 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 4.1904 -3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 3.5486 -5.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 4.9358 -4.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 5.1715 -6.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 7.2531 -5.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 7.0691 -4.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 7.5534 -6.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 5.6556 -8.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 4.3329 -7.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 6.0852 -7.5038 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 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 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 49 50 1 0 49 51 1 0 28 52 1 0 52 53 1 0 53 54 2 0 53 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 27115 1 0 27116 1 0 28117 1 6 29118 1 0 29119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 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 49152 1 0 50153 1 0 50154 1 0 50155 1 0 51156 1 0 51157 1 0 51158 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 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END