HMDB0109918 RDKit 3D TG(19:0/a-13:0/i-21:0)[rac] 170169 0 0 0 0 0 0 0 0999 V2000 2.6999 3.6096 -3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 3.9944 -3.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 5.4311 -3.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 6.3940 -3.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 7.8181 -3.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 8.6162 -4.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 8.2813 -3.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 8.2897 -2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 7.9227 -2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 6.5195 -2.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 6.2001 -2.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 4.7952 -3.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 3.7722 -2.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 2.3314 -2.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 1.4565 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -0.0156 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 -0.4047 -3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 -0.0685 -3.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.8024 -2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.9250 -2.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -0.3686 -1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 -1.2246 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 -0.8249 0.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5910 0.3140 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 0.5864 2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 1.5458 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.1195 1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 1.8792 3.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 1.7262 3.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 0.3518 3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -0.2941 2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0001 -1.7273 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -2.4317 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4603 -3.8562 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5407 -4.6707 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 -6.1340 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -6.7705 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -8.2086 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 -9.0749 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -8.8936 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 -9.2141 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -8.9167 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -9.1337 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -8.9014 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -7.5770 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -7.0755 -2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -6.4973 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -0.7086 1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -1.6046 2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -2.5198 2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -1.6497 3.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -1.9780 3.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -0.9533 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 0.3598 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 1.4023 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 2.7035 2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3316 3.6911 1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5332 3.3715 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 3.1314 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9031 2.9057 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8580 1.8649 2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 1.7367 3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 4.1378 -3.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 2.5099 -3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 4.0279 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 3.9349 -4.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 3.3416 -3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 5.3970 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 5.6678 -3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 6.2215 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 6.0555 -3.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 7.9223 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 8.3245 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 9.7179 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 8.6424 -5.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 7.4848 -4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 9.2077 -4.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 9.3047 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 7.6192 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 8.0513 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 8.6204 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 5.7699 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 6.3481 -3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8674 6.9292 -3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 6.3276 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 4.6744 -4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 4.6121 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 3.9078 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 3.9193 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 2.2012 -3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2304 2.2201 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 1.7610 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9875 1.6237 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5371 -0.4145 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -0.5229 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 -0.0017 -4.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -1.5128 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 1.0288 -3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -0.3677 -4.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 -1.3077 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -2.2538 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -1.7048 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 1.2046 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -0.0553 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 2.9557 3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 1.2853 4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 2.4358 3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 2.1663 4.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6293 0.3977 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -0.3130 4.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -0.3375 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1578 0.2331 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -2.3099 3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0697 -1.6253 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 -1.9409 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -2.3526 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4898 -3.7924 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 -4.2732 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -4.6687 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3946 -4.2861 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 -6.6490 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 -6.2089 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -6.6504 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -6.2334 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -8.6235 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 -8.3517 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 -10.1329 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 -8.6871 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 -9.5226 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -7.8325 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -8.5723 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -10.2632 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -7.8238 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -9.4850 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -10.1933 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -8.4689 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -9.2028 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -9.6499 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -7.6526 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -7.8575 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -6.2255 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -6.6171 -3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -6.3573 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -5.5877 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -6.8089 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -2.4029 4.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 -0.6819 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -2.0021 4.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -3.0025 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 -1.3156 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -0.7711 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 0.7190 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 0.2021 3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 1.0280 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 1.5664 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2513 2.6097 3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 3.1046 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 4.7267 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 3.8650 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6914 4.1263 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3702 2.4165 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1685 4.0043 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6964 3.6947 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7532 1.8985 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8457 3.0984 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1004 1.8164 3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7684 0.9987 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5758 2.6857 3.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1699 0.9650 4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9272 1.3886 2.4239 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 45 46 1 0 45 47 1 0 23 48 1 0 48 49 1 0 49 50 2 0 49 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 59 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 22100 1 0 22101 1 0 23102 1 1 24103 1 0 24104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 45139 1 0 46140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 47145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 60163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END