HMDB0110159 RDKit 3D TG(19:0/a-15:0/a-17:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 1.5415 0.9154 -3.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 2.3137 -4.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 2.6130 -5.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.6251 -6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.7931 -7.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 1.6814 -7.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 0.3636 -7.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 0.2921 -7.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -1.0583 -7.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.2570 -7.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -2.6059 -6.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5158 -2.7472 -5.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 -1.7681 -4.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -1.9867 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 -1.0755 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 -1.2540 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 -0.8983 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -1.1461 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -0.7527 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 0.1235 2.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -1.2227 1.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -0.7083 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -1.2211 1.8968 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9368 -0.6809 2.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 0.6803 2.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 1.5222 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.9718 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.9666 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 3.8345 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 3.5872 2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 4.4198 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 5.8830 2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 6.5276 3.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 6.3382 4.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 7.0945 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 6.9873 7.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 7.7737 8.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 7.3096 8.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 5.9132 9.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 5.2491 9.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 3.8052 10.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 5.9107 10.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 7.2619 10.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -2.6437 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -3.3864 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -2.7614 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -4.8864 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -5.3566 2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 -6.8469 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -7.4946 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 -7.0162 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -7.5477 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -7.2383 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -7.5809 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -7.2692 -3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -7.6098 -3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -6.8722 -3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -7.3539 -4.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -5.3863 -3.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -4.8553 -5.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 0.7043 -3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 0.8995 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 0.1836 -4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 3.0051 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 2.4812 -3.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 2.5157 -5.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 3.6424 -5.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 0.5960 -5.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 1.7596 -6.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.7344 -8.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 0.9557 -8.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 2.4822 -7.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 1.8090 -8.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -0.4804 -7.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 0.2052 -6.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 1.1193 -6.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 0.3805 -8.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 -1.0934 -5.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 -1.8824 -7.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -1.2194 -8.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -0.4432 -6.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 -2.8544 -6.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 -3.3840 -7.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -3.7779 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -2.6560 -4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -2.0389 -4.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 -0.7185 -4.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -1.7896 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 -3.0299 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -0.0168 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9500 -1.3213 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 -2.3004 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3345 -0.6273 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -1.5195 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 0.1619 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 -0.5215 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 -2.1896 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 0.3933 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -1.0356 3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 -0.8517 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -1.1633 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -0.9831 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 3.2745 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 3.2460 2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 3.6096 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 4.9040 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 3.8475 3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 2.5222 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 4.1679 3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 4.1295 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 6.3745 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 6.1428 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 7.6241 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 6.2408 3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 6.8348 4.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 5.2968 5.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 8.1491 5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 6.6529 6.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 7.4737 7.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 5.9610 7.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 8.8624 8.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 7.7179 9.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 8.0006 9.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 7.4283 7.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 5.8089 10.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 5.2903 8.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 5.1570 8.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 3.1775 9.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 3.8213 11.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 3.3478 9.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 5.1878 10.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 5.9460 11.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 7.5700 9.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 7.2582 10.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 8.0636 10.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -5.2537 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -5.2119 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 -5.0166 2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -4.8692 2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 -7.2414 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -7.1193 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 -7.5312 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -8.5945 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -5.8862 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -7.2806 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -7.2882 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -8.6884 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -7.8227 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -6.1494 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -8.6150 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -6.8932 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 -7.9804 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -6.2592 -3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -8.6996 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -7.5434 -4.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -7.1359 -2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -6.9109 -4.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -8.4641 -4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -7.1375 -5.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -4.9988 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -4.9532 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -4.8190 -5.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -3.7750 -4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -5.3557 -5.4380 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 40 42 1 0 42 43 1 0 23 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 57 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 22 98 1 0 22 99 1 0 23100 1 6 24101 1 0 24102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 41128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END