HMDB0070618 RDKit 3D TG(i-24:0/i-18:0/15:0) 182181 0 0 0 0 0 0 0 0999 V2000 -2.6466 -6.2650 -5.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -4.7907 -5.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -3.9646 -6.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -2.5031 -6.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 -1.5776 -7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 -0.1610 -6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 0.8405 -8.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 2.2662 -7.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 2.5387 -6.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 3.9845 -6.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 4.3653 -5.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 3.4868 -3.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 3.7479 -2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 5.1270 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9065 5.1851 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9496 5.8613 -1.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 4.4805 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4691 4.3821 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 3.4134 2.3278 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5590 4.0170 2.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 4.2773 1.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 4.8486 2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 5.0632 3.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 5.1846 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 5.0834 2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 3.7447 3.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 2.9951 3.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 1.6372 4.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 0.9008 5.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -0.4236 5.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -0.3158 6.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -1.7160 6.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.7183 7.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -1.0444 7.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.6384 5.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -0.8521 5.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -1.2618 3.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -0.4380 3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 -0.6701 2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -0.4661 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.8074 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 1.9818 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 2.6272 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 3.2676 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 3.8419 3.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 4.4348 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 2.2083 1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 0.9363 2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 0.8511 3.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 -0.2516 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 -0.9902 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -0.3462 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 0.6927 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 1.3902 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 0.6233 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -0.0186 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.1098 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 -2.4512 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 -2.9696 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 -4.3249 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -4.9457 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 -5.1335 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -5.7766 -2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 -5.9742 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -6.6441 -3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -4.5679 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -6.5883 -5.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -6.8002 -4.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -6.5234 -6.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 -4.5309 -4.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -4.5644 -4.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -4.1796 -7.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -4.1671 -7.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -2.2910 -5.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -2.2132 -5.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -1.7533 -7.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -1.7687 -8.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 0.0794 -6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -0.0541 -6.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 0.6555 -8.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 0.6676 -8.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 2.9621 -8.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 2.4102 -6.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 1.8775 -5.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 2.3087 -6.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 4.6015 -6.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 4.1546 -5.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 5.4131 -4.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 4.3507 -5.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 2.4377 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 3.5117 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9575 3.0180 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0396 3.6478 -3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 5.9088 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 5.3144 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4731 4.0322 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6325 5.3720 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4764 3.2938 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1636 3.4377 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8170 5.0239 3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 6.2665 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 4.6477 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 5.4361 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 5.8450 3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 3.8892 3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 3.1143 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 2.7342 3.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 3.5607 4.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 1.8717 4.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 1.0943 3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 0.8549 4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 1.5771 6.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -1.0302 6.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 -1.0422 4.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 0.2692 6.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 0.1900 7.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -2.1670 7.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -2.3662 5.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -2.8030 7.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -1.2385 8.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.0325 6.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -1.1405 7.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 -2.6918 5.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -1.4553 5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 0.2258 5.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -1.0079 5.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -1.1590 3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -2.3464 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 -0.7104 4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 0.6086 3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -0.2101 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -1.7962 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -1.2807 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 -0.7248 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 1.0965 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 0.5878 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 1.7751 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 2.8232 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 2.0691 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 3.5049 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 2.6493 2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1438 3.3705 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 3.6699 4.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 4.9315 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 4.0493 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 5.0283 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 5.0910 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5895 -1.0368 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3612 -0.1030 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 -1.4872 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 -1.9190 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7613 -1.0987 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 0.1177 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 1.3557 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 0.0518 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 2.3602 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 1.8245 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 1.3201 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -0.1059 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.2888 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 0.8499 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -0.9572 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -1.3283 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -2.5015 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -3.2347 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -2.3314 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 -3.0142 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 -4.1420 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -5.0128 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -4.4080 -2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -5.9620 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -5.7902 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -4.1197 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 -5.2170 -3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -6.7660 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -6.5425 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 -7.7438 -3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -6.3749 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -6.3524 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 -4.1608 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -3.9185 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -4.6038 -2.6719 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 2 0 15 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 2 0 22 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 43 44 1 0 44 45 1 0 44 46 1 0 19 47 1 0 47 48 1 0 48 49 2 0 48 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 18 96 1 0 18 97 1 0 19 98 1 1 20 99 1 0 20100 1 0 24101 1 0 24102 1 0 25103 1 0 25104 1 0 26105 1 0 26106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 46147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END