HMDB0110204 RDKit 3D TG(19:0/a-15:0/i-20:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 -0.1745 -3.3899 8.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -3.0844 7.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.9618 6.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -1.5630 5.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -2.7327 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -2.3854 3.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 -3.6204 2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -4.7825 3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -4.8125 4.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 -4.6397 3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -3.4118 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -2.7618 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 -3.6257 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 -2.7803 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 -3.4946 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -4.6939 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -5.3367 -2.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -6.5677 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -6.1281 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -6.1992 -0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -5.6359 -2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -5.2480 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -4.6959 -2.7990 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9032 -5.6615 -3.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -5.1614 -4.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -4.6322 -4.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 -4.5303 -3.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -4.1687 -6.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 -2.9343 -6.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 -1.7192 -5.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 -1.4030 -6.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -0.2366 -6.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -0.3606 -5.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 0.8375 -4.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 0.6209 -3.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 1.7351 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 1.4585 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 2.5341 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 2.1567 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 2.8957 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 4.3200 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 5.3341 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 6.7230 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 7.8123 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 7.7812 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 9.1317 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -4.2485 -2.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -2.9324 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -2.0481 -2.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -2.6111 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -1.1308 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -0.4055 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 1.0601 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 1.7595 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 3.2189 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4665 3.7380 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8079 3.7971 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 4.6254 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 4.7599 2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 3.5837 3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 4.1333 5.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 2.9084 4.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 2.3527 3.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -3.5518 7.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -2.5824 9.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -4.3335 8.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -2.7517 7.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -3.9904 6.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -2.2800 6.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -1.0790 7.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -1.1535 5.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -0.7971 4.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -3.1057 4.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -3.5933 5.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -1.9729 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -1.6313 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -3.9558 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 -3.4376 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -5.2335 4.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -5.6179 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -4.0418 4.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 -5.7957 4.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -5.1157 4.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 -5.4540 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 -2.5774 3.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7285 -3.5091 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 -1.9959 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -2.1304 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -4.5533 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 -3.9114 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -2.2383 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 -1.9657 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -2.7838 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 -3.7397 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -5.4405 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -4.3213 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -4.6049 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -5.6885 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -7.0083 -3.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -7.2378 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 -6.1370 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -4.3971 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -3.8060 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -6.6180 -3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -5.9622 -4.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -4.0415 -7.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2264 -4.9579 -6.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7849 -2.6422 -7.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 -3.0765 -5.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 -1.8232 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -0.8754 -5.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 -2.3053 -6.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -1.1552 -7.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 0.7287 -6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 -0.0787 -7.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -0.2455 -4.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -1.2977 -4.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 0.9251 -5.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 1.7160 -4.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -0.3573 -3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 0.5239 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 1.6807 -4.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 2.7120 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 0.5032 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 1.3683 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 2.5927 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 3.5146 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 2.1870 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 1.0494 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 2.6215 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 2.3609 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 4.6162 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 4.4524 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 5.3170 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 5.2461 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 6.8831 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 6.7836 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 7.7665 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 7.0402 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 8.7762 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 7.5498 -2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 9.0686 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 9.3934 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 9.9434 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 -3.0994 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 -3.0382 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 -0.6577 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 -1.0614 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -0.5139 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 -0.8150 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 1.0360 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 1.5913 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 1.5287 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 1.2759 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 3.8225 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 3.4607 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 3.1563 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 4.7845 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0075 2.8544 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8136 4.3390 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 4.2549 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 5.6637 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 5.4410 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4841 5.3905 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4552 2.8098 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6506 3.2771 5.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5620 4.3659 4.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0222 4.9906 5.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 3.6071 5.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 2.0700 5.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 1.4290 3.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 2.0571 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 2.9728 3.2861 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 44 46 1 0 23 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 60 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 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 22101 1 0 22102 1 0 23103 1 6 24104 1 0 24105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 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 43136 1 0 43137 1 0 44138 1 0 45139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 46144 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 61166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END