HMDB0042190 RDKit 3D TG(14:0/20:0/18:1(11Z)) 165164 0 0 0 0 0 0 0 0999 V2000 -4.1940 -2.5474 -5.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -3.4776 -4.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -4.7940 -5.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -5.8189 -4.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 -6.2362 -3.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -7.3524 -3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -7.7635 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -7.8096 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -7.4337 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -6.3184 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -6.0945 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -5.0758 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 -5.0587 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 -4.1787 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 -2.7410 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -1.8273 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -2.0059 3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -1.8207 4.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -2.8771 4.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -0.5955 4.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -0.3786 5.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.9710 4.6913 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8206 -0.3751 3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 0.9761 3.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.6605 2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 0.9758 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 3.0465 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 3.0012 2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 4.3304 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 4.9732 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 4.1145 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 3.7752 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 4.6340 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 5.5305 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 6.7514 -2.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 6.7124 -2.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 8.0610 -3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 9.1902 -2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 9.0317 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -0.7986 5.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -1.9067 5.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -3.0202 4.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -1.6755 5.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -2.8236 5.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -3.3513 4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -4.3016 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -4.9942 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -4.2473 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 -3.1472 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -2.6245 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -2.1678 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -1.6661 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -1.3126 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -0.8484 -2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -0.5722 -2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 0.4659 -2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 1.8630 -2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 2.8011 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 4.2032 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 5.1948 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 6.5788 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 -1.9055 -4.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 -3.1600 -5.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -1.8935 -6.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -2.9179 -4.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -3.6275 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -4.5718 -6.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -5.1880 -5.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -6.7405 -5.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -5.4885 -4.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -5.4562 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 -6.6820 -3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -8.2314 -3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 -7.1119 -3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -8.0819 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -8.1536 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 -7.0452 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -8.3166 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -6.7201 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -5.3998 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -5.8485 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -7.0580 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -4.0892 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 -5.3822 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -6.1231 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -4.7228 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 -4.3686 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -4.5686 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -2.6438 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 -2.4441 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 -1.8370 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -0.7626 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 -1.1892 3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5357 -2.9428 3.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -0.9362 6.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 0.6830 5.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -2.0726 4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -0.9979 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -0.4697 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 3.4590 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 3.6573 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 2.2142 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 2.6677 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 5.0162 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 4.2522 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 5.0482 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 5.9810 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 3.1192 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 4.4584 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 3.0344 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 2.9785 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 5.2340 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8875 3.9118 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 5.8019 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 4.8126 -3.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 7.5548 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 7.2504 -3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 6.5934 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 5.9315 -3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 7.9364 -3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 8.2743 -4.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 9.4427 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 10.1041 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 8.3255 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 8.7312 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 10.0138 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -1.4320 6.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.7480 5.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -3.6430 6.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 -2.5314 5.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -2.5207 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -3.9547 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -3.7873 3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -5.1028 4.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 -5.6808 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -5.7385 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -3.8948 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -5.0076 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 -3.4941 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 -2.3298 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -3.5007 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -1.8840 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -1.3347 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -3.0230 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -0.8722 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -2.5445 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -2.1870 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -0.5030 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 0.0104 -3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -1.6764 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -0.3027 -4.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -1.5726 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 0.2213 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 0.4862 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 2.1612 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 1.8944 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 2.5913 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 2.8082 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 4.4445 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 4.2062 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 4.9148 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 5.2232 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 7.3790 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 6.7664 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 6.6673 -0.6429 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 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 22 40 1 0 40 41 1 0 41 42 2 0 41 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 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 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 21 95 1 0 21 96 1 0 22 97 1 6 23 98 1 0 23 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 39126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 61165 1 0 M END