HMDB0005453 RDKit 3D TG(18:1(9Z)/18:1(9Z)/18:1(9Z)) 167166 0 0 0 0 0 0 0 0999 V2000 -4.6497 -3.9263 -6.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 -2.4257 -6.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -1.9203 -5.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -2.4385 -4.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -1.7982 -3.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -2.1564 -2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 -1.5050 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1207 -2.0146 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -1.2328 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -0.5720 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.4337 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -0.8362 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -0.7974 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -1.0418 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 -1.1292 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -1.2034 2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.3730 2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -2.6485 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2332 -2.6188 0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -3.8472 1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -5.0196 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -6.2187 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -6.2880 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -5.1033 3.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -4.9853 4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 -5.9484 5.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -3.6823 5.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -3.5757 6.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -2.1001 7.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -1.8428 8.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -0.3636 8.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 0.0592 7.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 1.5448 7.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 1.8886 6.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 2.7314 5.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 3.4935 5.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.1400 4.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 3.9826 3.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 3.6640 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 4.5697 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 4.3576 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 4.6166 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 4.3946 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -5.9768 0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -6.7482 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -7.7265 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -6.4234 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -5.2500 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 -4.9033 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -3.6833 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -3.2790 -4.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -2.0605 -5.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -0.8302 -4.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 0.3238 -5.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 1.3689 -4.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 1.5320 -4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 2.7084 -3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 4.0422 -3.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 4.3851 -4.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 5.6416 -5.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 6.9642 -4.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 7.3598 -3.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 8.8495 -3.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -4.2729 -7.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -4.4443 -5.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -4.2435 -7.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 -1.9015 -7.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 -2.0687 -7.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -2.2216 -4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -0.8077 -5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 -3.5276 -4.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8051 -2.1491 -4.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 -2.1013 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 -0.6883 -3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6123 -3.2826 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6467 -1.9400 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3552 -0.4191 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2404 -1.7334 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 -1.7472 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 -3.0669 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 -1.2770 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -0.0201 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 0.6357 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -1.0659 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -0.2044 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 -1.8556 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.1952 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -1.5629 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -0.3149 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -2.0373 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -1.9374 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -0.1779 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -0.2127 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 -1.9521 3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -1.1238 3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -0.5520 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -5.2557 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 -4.8738 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -7.0871 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -6.7016 3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 -7.0713 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -3.3022 4.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -2.9655 5.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 -4.2437 7.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -3.7641 7.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 -1.5468 6.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -1.7697 6.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -2.0957 9.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -2.4803 8.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -0.1882 9.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 0.2053 8.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -0.0476 6.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -0.5751 7.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 1.6217 8.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 2.1941 7.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 1.3702 6.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 2.8782 4.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 3.2903 6.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 4.5930 5.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 2.0669 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 3.2540 3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 5.0535 3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 3.7002 4.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 2.5896 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 3.8132 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 5.6152 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 4.4355 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 3.3509 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 5.0959 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 5.6295 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 3.9007 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 5.3578 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 3.7687 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 3.8703 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -6.1651 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -7.2664 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 -5.4240 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -4.3188 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -4.5818 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -5.7442 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -2.8342 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -3.9312 -4.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -4.1073 -4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -3.1624 -3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -1.8613 -5.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -2.2132 -5.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -0.7968 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.0853 -3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 0.3402 -5.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 2.2183 -5.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.6394 -3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 1.7067 -4.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 2.5453 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 2.7914 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 4.7812 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 4.0511 -4.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 4.3768 -4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 3.5147 -5.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 5.5629 -6.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 5.6549 -6.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 7.0912 -4.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 7.8005 -5.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 7.2150 -4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 6.8522 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 9.4905 -4.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 8.9464 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 9.0611 -3.2397 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 2 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 2 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 22 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 2 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 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 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 21 97 1 0 21 98 1 0 22 99 1 0 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 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 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 43134 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 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 63167 1 0 M END