HMDB0095491 RDKit 3D TG(12:0/15:0/a-21:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 1.4272 2.7489 7.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 3.4573 6.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 2.8757 6.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 1.4080 5.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 0.8403 5.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 -0.5140 5.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 -1.7202 5.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.9153 5.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -3.2487 6.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 -3.5255 6.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -3.5946 5.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -3.9211 5.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -3.9959 3.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -4.3524 3.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 -4.3937 2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 -3.7966 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -5.0519 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -5.1347 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5525 -4.2495 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -2.8535 -0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -1.8540 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -2.1945 -2.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -0.3990 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 0.1758 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 1.6642 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 2.1736 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.6404 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 4.5111 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 5.9415 -2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 6.9259 -2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 6.7963 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 6.9773 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 6.8279 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 -6.4567 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -6.4778 -2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -6.5336 -2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -6.6108 -2.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -6.5078 -4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -5.2618 -4.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -5.2154 -6.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -4.0006 -6.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 -2.7134 -6.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 -1.5290 -6.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 -0.2506 -6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 0.9128 -6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 1.3625 -6.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 2.0799 -4.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 2.4646 -4.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 3.3849 -2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 3.2311 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 2.0806 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 2.3308 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.2783 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 1.6567 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 1.8437 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 0.5514 3.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 0.8749 4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 3.3409 7.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 2.7003 8.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 1.7478 6.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 4.5255 6.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 3.5454 5.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 3.4895 5.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.9834 7.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 0.9289 6.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 1.4192 4.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 1.0418 6.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 1.5421 5.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.4933 4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -0.6823 5.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 -2.6047 5.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -1.6923 6.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -2.0791 4.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -1.1420 6.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -3.2668 7.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 -4.0561 5.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -2.8420 7.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 -4.5432 6.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 -2.6746 4.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -4.4319 4.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -3.2337 5.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -4.9364 5.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -3.0044 3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 -4.7111 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -3.6743 4.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -5.3849 3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -4.5458 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 -4.3097 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -4.3607 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -0.1968 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 0.1294 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -0.1037 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.3729 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 2.1219 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 1.7855 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 1.6534 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 1.9076 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 3.9330 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 3.8930 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 4.3200 -3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 4.3731 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 6.0637 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 6.1350 -3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 6.7699 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 7.9626 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 7.5360 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 5.7943 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 8.0135 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 6.2014 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 5.9293 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 6.7690 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 7.7229 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -7.3284 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -6.6886 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -6.5275 -4.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -7.4073 -4.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.3499 -4.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -5.3337 -3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -5.2445 -6.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -6.1437 -6.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -4.0603 -7.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -3.9860 -5.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 -2.6698 -5.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -2.7426 -6.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -1.6450 -7.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -1.4109 -5.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 -0.0337 -5.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -0.3598 -7.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 0.7638 -8.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.7862 -7.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.5776 -5.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 2.1521 -6.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 1.4944 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 2.9851 -5.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 1.5209 -3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.9549 -4.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 3.6159 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 4.4231 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 3.3418 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 4.1580 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 2.0848 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 1.0975 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 2.3584 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 3.2953 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 1.1243 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.3073 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 2.5869 3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 2.6157 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 2.2801 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 0.9621 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 0.4485 3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -0.4313 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 0.0705 5.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 0.7793 4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 1.8840 5.1734 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 18 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 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 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 18 87 1 1 19 88 1 0 19 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 33112 1 0 34113 1 0 34114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 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