HMDB0069995 RDKit 3D TG(i-22:0/i-24:0/17:0) 200199 0 0 0 0 0 0 0 0999 V2000 8.1618 -0.0716 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 -0.6552 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4892 -2.1168 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 -2.9525 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -2.8420 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -3.6670 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 -3.5848 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 -4.0564 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -4.0051 -2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 -4.4761 -3.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -3.6201 -4.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -2.1775 -4.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -1.3912 -5.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 0.0751 -5.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 0.7917 -6.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 2.2385 -6.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 3.0470 -5.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 3.4197 -4.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 3.4096 -4.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 4.1751 -3.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 4.3159 -3.0697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5048 5.0693 -4.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 4.4041 -5.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 3.2338 -5.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.8078 -4.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 2.4652 -6.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 1.2768 -6.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 0.3899 -7.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -0.7840 -7.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 -0.3329 -6.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 0.3911 -7.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.8618 -7.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6591 1.8705 -6.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 2.2600 -5.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7505 1.1033 -5.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 0.5255 -3.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7167 1.5830 -2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 1.1668 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 0.0093 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7439 -0.3051 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 -1.3915 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -2.7916 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0313 -3.1374 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0495 -4.6670 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6341 -5.3880 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8606 -4.9428 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 5.0668 -1.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 4.4505 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 3.2068 -0.9546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 5.0321 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 5.4628 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 5.9764 2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 4.8941 3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 3.7387 3.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 4.2743 4.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 3.2284 5.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 3.8953 6.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 3.2610 6.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 2.0188 7.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 0.6901 6.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 0.1735 6.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 0.1407 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -0.4665 6.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 -0.5971 7.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -1.4682 8.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -1.7487 9.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.3965 9.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -3.7533 8.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -4.0273 7.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -5.5073 6.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -6.4276 7.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -5.7139 5.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 0.9964 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2053 -0.1815 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.5860 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9187 -0.1274 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1693 -0.5022 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4893 -2.5026 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4977 -2.2620 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8474 -4.0000 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5626 -2.6083 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -1.7980 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1578 -3.2105 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -3.4662 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 -4.7527 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -2.5647 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -4.2404 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -5.0737 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -3.3358 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -4.6345 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -2.9615 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -4.3496 -3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -5.5349 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 -4.0227 -5.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 -3.6877 -4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6366 -1.6846 -3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -2.0564 -4.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 -1.5161 -5.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -1.8579 -6.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 0.4696 -4.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 0.1240 -5.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 0.5861 -6.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 0.3156 -7.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 2.4172 -7.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 2.6338 -7.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 5.1716 -3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 3.7189 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 3.2965 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 5.3670 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 6.0480 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 3.0835 -7.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 2.1015 -7.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 0.7115 -5.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 1.7183 -6.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -0.0452 -7.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 0.9891 -8.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.2664 -6.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 -1.5299 -8.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -1.2744 -6.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 0.2316 -5.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 1.2118 -8.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 -0.3268 -8.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 1.3560 -8.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 -0.0237 -7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 1.5726 -5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 2.8188 -6.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 3.1451 -5.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 2.5963 -6.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9384 0.2821 -5.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7359 1.4567 -4.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 0.1138 -4.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4619 -0.3569 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2618 2.4648 -3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7392 1.9604 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 2.0470 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 0.8981 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8715 -0.7813 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6019 0.4547 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -0.4725 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 0.6665 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 -1.3546 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2836 -1.1668 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5820 -3.3901 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 -3.1367 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -2.8043 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 -2.7040 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 -5.0432 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9235 -5.3788 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 -6.4527 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6378 -5.0292 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1784 -3.9934 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8285 -5.4664 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3161 -5.5376 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 4.2725 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 5.8983 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 4.7192 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 6.3586 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 6.7372 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 6.5273 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 5.3472 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 4.5516 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 3.2497 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 2.9849 4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 5.1735 4.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 4.5675 5.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 2.7750 4.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 2.4822 5.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 4.2801 6.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 4.9077 5.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 3.1648 5.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9366 4.0661 7.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 2.1342 8.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 2.0051 7.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 0.5964 5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 -0.1047 7.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 0.5114 5.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -0.9663 6.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -0.4847 8.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.1365 7.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -1.4557 6.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.1381 5.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -1.1668 6.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 0.4115 7.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -2.2791 8.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.7867 9.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -0.7879 10.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 -2.3899 10.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 -2.4318 10.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.7437 8.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -4.4323 9.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -4.1853 8.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 -3.4821 6.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -3.7962 7.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -5.7019 6.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -5.9948 8.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -6.8648 8.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -7.3163 7.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -5.7779 5.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -4.9342 4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -6.7029 5.2088 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 2 0 17 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 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 21 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 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 20106 1 0 20107 1 0 21108 1 1 22109 1 0 22110 1 0 26111 1 0 26112 1 0 27113 1 0 27114 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 45148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 46153 1 0 50154 1 0 50155 1 0 51156 1 0 51157 1 0 52158 1 0 52159 1 0 53160 1 0 53161 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