HMDB0066833 RDKit 3D TG(21:0/18:0/17:0) 179178 0 0 0 0 0 0 0 0999 V2000 3.8444 -7.1472 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -6.2977 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 -6.6302 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -6.4742 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -7.2484 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -6.9575 -3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -7.7327 -3.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -7.5012 -4.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -6.1066 -4.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -5.4689 -3.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 -4.0311 -4.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -3.2962 -3.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -1.8335 -3.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -1.0685 -3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.3897 -3.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 1.0887 -3.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 1.3464 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 2.0241 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 3.1958 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 3.9789 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 4.7259 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 5.0644 1.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 5.0314 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 5.7284 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 5.7109 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2246 6.1302 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 5.5373 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9765 4.2144 2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 3.3524 1.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 3.6781 4.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 2.2366 4.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 1.5872 5.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 2.1967 6.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 2.4248 5.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 1.3635 5.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 0.6170 4.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -0.4235 3.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 0.2215 3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -0.7883 3.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -1.8767 4.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -2.7926 3.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 -3.9064 4.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -3.3384 6.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 -4.4862 7.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -3.9274 8.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 6.2780 -1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 5.5538 -2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 4.2863 -1.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 5.9376 -3.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 5.8441 -4.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 6.6840 -4.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 6.5557 -5.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 5.3096 -5.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 4.9729 -4.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 3.7106 -4.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5023 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 2.3402 -4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 0.9780 -4.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 0.6326 -2.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -0.8111 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -1.1093 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -2.5422 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -2.7229 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -4.1013 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -5.1065 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -8.0606 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -7.5063 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -6.5622 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -5.2023 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -6.4340 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -6.0696 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -7.7114 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -6.7354 -2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -5.3681 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -8.3181 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -6.9079 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -5.8790 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -7.1967 -4.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -7.3582 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -8.8092 -3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -8.1972 -4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 -7.9051 -5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 -5.9508 -5.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -5.4645 -4.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 -6.0207 -3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -5.5107 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -4.0246 -5.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 -3.4797 -4.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 -3.4431 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -3.6794 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 -1.3787 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -1.7708 -5.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 -1.1275 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -1.5139 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 0.4560 -4.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 0.9069 -3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 2.0662 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 0.5461 -3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 1.8662 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 0.3073 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 2.5118 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 1.3518 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 2.8858 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 3.8610 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 3.2701 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 4.7261 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 5.2601 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 6.7641 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 4.5928 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 7.2363 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 5.7109 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 3.7765 4.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 4.3330 4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 1.6964 3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 2.1503 3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 1.6899 5.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 0.4887 5.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 1.5283 7.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 3.1448 6.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 2.9883 6.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.2470 5.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 0.6400 6.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 1.8319 5.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 1.3005 3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 0.1299 4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.1666 4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -0.9053 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 0.7220 4.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 0.9973 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -1.2887 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 -0.3076 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 -2.3891 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -1.4101 5.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -2.1785 3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 -3.1913 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -4.5624 5.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -4.5430 4.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -2.6747 6.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -2.6981 6.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -5.0752 7.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -5.0842 6.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 -2.9382 8.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -3.7849 9.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 -4.6628 8.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 5.4089 -3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 7.0334 -3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 6.1567 -5.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 4.7634 -4.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 7.7531 -4.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 6.5317 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 6.9923 -6.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 7.3490 -5.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 5.4614 -6.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 4.4294 -5.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 5.8070 -4.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 4.8855 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 2.8841 -4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 3.7707 -5.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 4.4658 -3.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 3.3459 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 2.3958 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 2.4853 -5.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.2514 -4.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 0.7825 -4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 0.6859 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 1.3160 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -1.5151 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -0.9474 -3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -0.4937 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 -0.8534 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -2.7542 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -3.2538 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -1.9770 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -2.4441 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -4.3732 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -4.1283 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -4.6627 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -5.2745 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -6.0225 0.8237 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 42 43 1 0 43 44 1 0 44 45 1 0 25 46 1 0 46 47 1 0 47 48 2 0 47 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 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 24107 1 0 24108 1 0 25109 1 6 26110 1 0 26111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END