HMDB0042554 RDKit 3D TG(14:0/18:3(6Z,9Z,12Z)/22:1(13Z)) 165164 0 0 0 0 0 0 0 0999 V2000 -3.4561 3.7449 5.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 3.6624 7.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 2.3629 7.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 1.1675 7.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.0886 7.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -0.2654 8.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -1.2996 7.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 -2.4744 7.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 -2.5363 5.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -2.4951 4.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -2.3903 4.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -1.2227 3.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -0.1285 3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 0.2114 3.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 0.3854 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 1.3560 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 0.8686 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6897 1.9220 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 2.2476 -0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 2.6079 -1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 3.5803 -2.3150 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5855 4.9900 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 5.4731 -0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 5.6422 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 5.3442 -1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 6.1757 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 6.2057 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 4.8416 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 4.2818 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 2.9261 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 1.8216 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 0.4501 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 0.0305 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -1.3672 1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -2.4010 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -3.7946 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -4.7764 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -5.7859 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -6.2359 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -6.4104 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -6.9267 -2.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -6.1458 -3.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -5.0577 -4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -3.9778 -3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -3.1521 -2.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 -2.1179 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 3.3719 -3.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 2.3726 -4.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 2.3726 -4.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 3.3262 -4.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.2999 -5.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.6550 -6.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 2.0013 -5.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 0.9411 -4.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 1.5047 -4.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 0.4848 -3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 1.1661 -2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 0.1514 -1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 0.8435 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 -0.1164 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3266 0.5590 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2305 1.2825 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3761 1.9327 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 3.3765 5.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 4.8054 5.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 3.1673 5.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 4.4543 7.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 3.9517 6.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 2.4132 8.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 2.2791 8.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 1.2685 6.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 1.1287 6.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -0.9410 7.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 0.1213 8.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 0.5001 8.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 -1.3443 8.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -3.4046 7.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -2.5035 6.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -2.6226 5.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 -2.5585 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -3.2800 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -2.6966 5.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -1.2556 3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 0.6132 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -0.2658 4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 1.3189 3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 -0.6431 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 0.6360 2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1513 1.6386 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 2.3139 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 0.1050 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 0.3579 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 3.5848 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 5.6550 -2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 5.1428 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 5.5762 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 7.2159 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 6.8223 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 6.7934 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 4.1400 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 4.9415 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 4.3978 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 4.9928 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 2.9294 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 2.7385 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 2.0420 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 1.7431 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -0.2951 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 0.4552 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 0.7901 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 0.1509 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -1.4936 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -1.5305 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.2462 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -2.2693 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -3.9317 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -4.0251 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -4.6531 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -6.3991 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -5.6211 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -7.2565 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 -5.5657 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 -7.2595 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -7.3801 -3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -7.8679 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -6.8887 -4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -5.7433 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 -4.5843 -4.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -5.5173 -5.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -4.3288 -3.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -3.2269 -4.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -3.7015 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 -2.5771 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.6280 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -1.2789 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -1.9100 -3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 4.3822 -4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 3.1749 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 1.0441 -6.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 0.3404 -5.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 0.7642 -6.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 2.4459 -7.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 2.9432 -4.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.3143 -6.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 0.0811 -5.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 0.5259 -3.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 2.3430 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 1.9577 -4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -0.2373 -4.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -0.1276 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 1.9221 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 1.6356 -3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 -0.5871 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -0.4053 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 1.6232 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9153 1.3919 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 -0.5938 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -0.9427 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -0.1440 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 1.3025 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5515 0.6424 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6684 2.1477 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2200 2.0235 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6731 1.3263 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1614 2.9452 0.3335 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 2 0 24 26 1 0 26 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 2 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 21 47 1 0 47 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 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 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 21 93 1 6 22 94 1 0 22 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 61160 1 0 62161 1 0 62162 1 0 63163 1 0 63164 1 0 63165 1 0 M END