HMDB0042666 RDKit 3D TG(14:0/22:2(13Z,16Z)/22:0) 181180 0 0 0 0 0 0 0 0999 V2000 0.1515 2.2622 -5.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 1.8716 -4.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 2.4310 -3.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 1.9050 -2.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 2.5108 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 3.9751 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 4.6435 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 4.0376 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 4.4685 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 5.1447 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 5.5369 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 6.9980 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 7.8886 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 8.0600 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 8.9093 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 9.1788 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 8.0246 2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 7.0242 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 5.9419 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 4.8147 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 3.8193 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 2.6079 1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 2.4837 0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 1.5551 2.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 0.3870 2.0409 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0125 0.2843 2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 -0.9492 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7407 -1.3497 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 -0.5471 2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2398 -2.6111 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6926 -2.3701 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -1.8841 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -2.9141 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -2.4060 -2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -3.4313 -2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -2.8572 -3.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -3.7961 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -5.0465 -4.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -5.9859 -4.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -6.4519 -3.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -7.3787 -3.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -7.8888 -2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -0.8689 2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -1.0141 2.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.1645 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -2.9906 3.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -2.5298 2.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -3.9538 3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -4.9659 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -5.1816 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -5.9024 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -5.3995 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -6.2915 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -5.9590 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -5.7522 2.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -4.4581 3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 -3.2978 3.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 -2.7774 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 -2.2183 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 -0.9770 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8095 0.1327 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 0.4723 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0804 0.9511 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2246 1.2309 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 1.7155 -3.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 3.0174 -2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 3.4728 -4.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 1.5501 -5.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 2.4289 -6.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 3.2737 -5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 0.7932 -4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 2.3428 -5.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 3.5436 -3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 2.1271 -2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 0.8171 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 2.1477 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 2.2947 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 1.9616 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 4.5568 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 5.7551 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 4.2155 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 2.9304 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 4.2449 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 5.4224 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 5.1482 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 5.0098 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 7.2372 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 7.3913 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 7.5397 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 8.9164 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 8.6442 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 7.1588 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 8.4910 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 9.8822 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 9.8271 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 9.8346 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 7.5235 3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 8.4473 3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 7.5651 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 6.6525 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 6.4699 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 5.6074 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 4.3579 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 5.2434 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 4.3051 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 3.5555 3.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 0.4520 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.1257 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 0.2392 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1055 -2.9550 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 -3.4013 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 -1.7358 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9754 -3.3872 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 -1.6422 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 -0.9592 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8436 -3.8677 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -3.1480 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 -2.2452 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -1.4606 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -4.3841 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -3.6499 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -1.8874 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 -2.6560 -4.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -4.0592 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -3.2837 -4.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -5.5832 -3.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -4.7830 -5.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -6.8718 -5.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -5.4817 -5.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 -7.0194 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -5.6466 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -8.1993 -4.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -6.7541 -4.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -7.1657 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -8.0144 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -8.8553 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -1.7291 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -0.8624 3.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -2.4526 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -1.8375 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -3.9256 4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -4.0871 3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 -4.9501 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -5.9698 2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 -4.1258 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -5.5868 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -5.9827 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -6.9944 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -5.6939 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 -4.3717 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 -6.2083 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -7.3765 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 -5.0676 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 -6.7606 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -5.9957 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -6.5912 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 -4.2136 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 -4.6037 4.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2394 -3.5622 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 -2.4119 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -1.8901 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2432 -3.4649 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -2.9330 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -1.8760 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -1.2159 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -0.5860 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 -0.1322 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1693 1.0324 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 1.3018 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 -0.3367 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 1.9371 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 0.2677 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9365 1.9607 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 0.2462 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6179 1.9209 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 0.9908 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 2.8590 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 3.8274 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 2.9133 -4.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 3.2880 -4.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 4.5705 -4.2313 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 25 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 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 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 25107 1 6 26108 1 0 26109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 67181 1 0 M END