HMDB0070117 RDKit 3D TG(i-24:0/i-20:0/19:0) 200199 0 0 0 0 0 0 0 0999 V2000 1.9525 1.2509 -11.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 2.2456 -12.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 2.4371 -10.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 2.9746 -9.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 3.1348 -8.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 3.7454 -7.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 3.1756 -6.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 3.2103 -7.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 2.6053 -6.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 1.1661 -6.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 0.7520 -5.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -0.7066 -5.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 -1.0818 -4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -2.4867 -3.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -3.0652 -2.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -2.4046 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -3.1752 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -2.7059 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -1.2929 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -0.3664 1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -0.9893 0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 0.1480 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 1.3242 -0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8398 2.3679 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 2.7303 1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 3.6313 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 4.0670 0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 4.1695 2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 4.6118 3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 5.2695 4.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 5.9016 5.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 5.3387 6.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 4.3457 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 3.0034 7.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 2.1324 8.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 0.7468 7.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -0.1597 8.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 0.4213 8.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 0.3577 7.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 -0.9239 6.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -2.1468 6.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 -2.6176 5.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 -2.3850 4.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -0.9959 4.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.8439 4.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 0.4903 4.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.6265 5.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 1.9429 5.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 2.0838 5.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 2.0008 3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 1.9312 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 2.0348 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 1.5164 -1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 2.7650 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 2.3899 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 2.4753 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 2.1910 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3038 0.8721 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7454 0.5517 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3060 0.4431 -3.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -0.6459 -4.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0111 -2.0199 -3.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 -3.0473 -4.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 -4.4510 -3.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 -4.6715 -2.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0611 -6.1174 -2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 -6.2495 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3667 -7.6182 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -7.8284 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 -6.9584 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 -7.0222 2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 -5.5552 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 1.7055 -11.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 0.5831 -11.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 0.6742 -12.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 3.2513 -12.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 1.9121 -13.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 3.2354 -11.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 1.5249 -10.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 3.8592 -10.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 2.1271 -9.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 2.1101 -8.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 3.6910 -8.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 4.8643 -7.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 3.7763 -6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 2.1292 -6.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 3.6993 -5.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 2.8942 -8.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 4.3295 -7.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 2.6840 -7.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 3.2247 -5.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 0.5553 -7.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 1.0422 -5.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 1.3646 -4.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.9215 -6.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -0.7796 -4.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -1.3486 -5.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -0.3490 -3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -0.8450 -4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -2.5607 -3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -3.1362 -4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -4.1302 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -3.1364 -3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -1.3346 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -2.5123 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -4.2325 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 -3.2888 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 -2.7507 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -3.3929 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 0.5612 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.1203 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 1.0034 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 1.8615 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 3.2581 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 3.5052 3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 5.1231 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 5.3743 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 3.7847 3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 6.0961 4.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 4.6106 5.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 6.4819 6.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 6.8635 5.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 6.1913 7.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 4.8905 6.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 4.7644 8.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 4.2414 8.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 2.4698 7.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 2.9957 6.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 2.6267 8.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 2.2080 9.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 0.2798 7.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 0.7065 6.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 0.0135 9.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -1.1565 8.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 1.4050 9.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3999 -0.2336 9.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 0.9421 7.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 1.0633 6.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 -0.7066 5.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 -1.2249 7.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -2.8764 6.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 -2.7366 7.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -2.4618 6.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -3.7772 6.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -2.5380 3.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -3.1030 4.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -0.1831 4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.9920 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -1.6168 4.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.0240 5.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 0.5082 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 1.3462 4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 0.4920 6.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -0.1713 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 2.7754 5.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 1.9274 6.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 1.2669 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9364 3.0831 5.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 3.0145 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 1.2677 3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.9744 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 3.8776 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 2.8336 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 1.4079 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7613 3.1565 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 3.5320 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 1.8340 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 2.1816 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4322 3.0565 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 0.8331 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 0.1049 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3339 1.3613 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0374 -0.3686 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4110 0.2545 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 1.3889 -3.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 -0.6124 -5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -0.5476 -4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4457 -2.1537 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 -2.2091 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0072 -2.9028 -5.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4275 -2.8406 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7231 -4.6435 -3.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2657 -5.1097 -4.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2762 -4.0321 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -4.5358 -2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 -6.8125 -2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1331 -6.2970 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -6.0366 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 -5.4811 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -8.3333 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -7.9297 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 -8.9095 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 -7.7181 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2261 -7.4352 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 -8.0165 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2390 -6.7431 3.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -6.2199 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -5.3137 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -5.4090 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2147 -4.8314 1.9484 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 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 22110 1 0 22111 1 0 23112 1 6 24113 1 0 24114 1 0 28115 1 0 28116 1 0 29117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 49156 1 0 49157 1 0 49158 1 0 50159 1 0 50160 1 0 50161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END