HMDB0072154 RDKit 3D TG(10:0/a-17:0/a-21:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 -1.1033 3.4836 -5.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 4.5593 -4.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 5.5844 -3.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 4.9196 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 5.9509 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 5.3491 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 6.3768 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 7.1399 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 6.5475 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 5.5521 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 5.1604 -2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 4.9436 -1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 3.9789 -2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 2.6555 -2.4903 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6940 1.7480 -3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 0.5486 -3.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 0.3263 -3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 1.3649 -3.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -1.0414 -3.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -0.9674 -3.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -2.3509 -3.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -2.3918 -3.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -1.6647 -4.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 -1.7051 -4.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 -1.0570 -3.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 0.3962 -3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 1.2390 -2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.0494 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 1.2422 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 1.0544 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -0.2867 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -1.4589 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 -1.4477 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -1.4483 3.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -1.4511 4.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -1.4700 5.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -0.2292 4.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -0.2804 5.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 2.1298 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 2.1159 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 2.5825 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 1.5494 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 1.8775 2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 1.4032 3.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 1.8483 4.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 1.5226 4.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.2239 4.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -0.9446 3.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.6622 3.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -2.9612 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -3.7337 2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -5.0034 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 -4.8296 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -6.1708 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -5.9450 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 -7.0139 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 -6.3318 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 3.8679 -5.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 2.8277 -4.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 2.7981 -5.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 4.0966 -4.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 5.0516 -5.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 6.3578 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 6.0699 -4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 4.4585 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 4.1358 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 6.6650 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 6.5750 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 4.3790 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 5.0900 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 7.0861 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 5.8934 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 7.8056 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 7.9781 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 7.3848 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 6.1655 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 3.7344 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 4.3070 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 2.9393 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 2.2943 -4.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 1.6358 -3.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -1.5840 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -1.5877 -4.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 -0.3753 -4.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -0.3656 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -2.8111 -4.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -2.9545 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -2.0192 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -3.4721 -3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -0.6943 -4.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -2.2503 -5.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -2.8120 -4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -1.3287 -5.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 -1.3772 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -1.5865 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 0.7810 -4.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 0.6673 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 1.3323 -3.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 2.3146 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 0.0917 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 1.8090 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 2.2847 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 0.5889 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 1.8058 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 1.3199 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -0.2693 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -0.3940 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.3758 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -1.5875 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 -0.6817 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 -2.4310 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -0.6127 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -2.3842 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -2.3725 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 -2.2922 5.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 -1.6214 6.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -0.4802 6.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 0.6721 4.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -0.1522 3.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 0.0886 6.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 -1.2919 5.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 0.4296 5.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 0.4498 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 1.9724 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 2.9969 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 1.4786 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 1.9845 3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 0.3857 3.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 2.9742 4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 1.4676 5.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 2.3043 5.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 1.9437 3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 0.3662 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -0.1844 5.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -1.6834 4.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.7176 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -1.8801 4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -1.0900 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -3.5733 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -2.6985 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -3.9940 3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -3.1183 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 -5.6253 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -5.6502 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -4.2015 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -4.3174 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -6.7326 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -6.9461 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -5.3219 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -5.4399 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -7.9361 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -7.3452 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -6.9262 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -5.2900 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -6.3100 -0.3002 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 2 0 10 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 2 0 17 19 1 0 19 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 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 35 37 1 0 37 38 1 0 14 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 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 54 56 1 0 56 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 13 77 1 0 13 78 1 0 14 79 1 1 15 80 1 0 15 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 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 36115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 38122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 55148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END